From 6138a50b95c195877c3d666288b0798ec699f0ea Mon Sep 17 00:00:00 2001 From: Hongxu Ren <60290838+Flying-dragon-boxing@users.noreply.github.com> Date: Wed, 15 May 2024 16:09:28 +0800 Subject: [PATCH 1/5] Feature: Add PEXSI Support for Gamma Only LCAO Calculation (#3561) * feat pexsi * fix : diag not completed * feat * feat: pexsi hsolver * CMake building implemented * Works * adapt to the new container * Turn off USE_PEXSI * Update LibRI to 553c91c * modify include files * namespace-ize * new inputs added * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Modify inputs and update to latest version (#2) * run INPUT.Default() in every process in InputParaTest (#3490) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * add blas support for FindLAPACK.cmake (#3497) * more unittest of QO: towards orbital selection (#3499) * Fix: fix bug in mulliken charge calculation (#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506) * Build: add ccache to accelerate the testing process (#3509) * Build: add ccache to accelerate the testing process * Update test.yml * Update test.yml * Update test.yml * Docs: to avoid the misunderstanding in docs (#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai --------- Co-authored-by: Chun Cai * Docs: fix a missing depencency in conda build env (#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (#3475) * recommit for review * add python wrapper * remove timer since performace tests add * Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493) * add precision control * correct serial version of nscf_band function * fix issue 3482 * update unit and integrated test * update document * correct unittest and make compatible with false and true * fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523) * Fix : unit test of module_xc (#3524) * Fix: omit small magnetic moments to avoid numerical instability (#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (#3515) * Fix: add noreturn attribute to warning_quit * Add type conversion * fix string literal * fix small number trunctuation * Fix system call returned value not checked * fix missing braket * Refactor parameter_pool.cpp and parameter_pool.h * remove duplicated return statements * Change WARNING_QUIT occurances in tests * Add warning message to help debug UT * output the default precision flag (#3496) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * Build: Improving CMake performance for finding LibXC and ELPA (#3478) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA --------- Co-authored-by: Chun Cai * Docs: correct some docs about mp2 smearing method (#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (#3501) Co-authored-by: wenfei-li Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * add some docs for PR#3501 (#3537) * Feature: enable restart charge density mixing during SCF (#3542) * add a new parameter mixing_restart * do not update rho if iter==mixing_restart * do not update rho if iter==mixing_restart-1 * reset mix and rho_mdata if iter==mixing_restart * fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART * re-set_mixing in eachiterinit for PW and LCAO * enable SCF restarts in esolver_ks::RUN * add some UnitTests * add some Docs * new inputs added * Update input-main.md (#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (#3540) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA * fix compatibility issue against toolchain * Change default ELPA install routine to old one --------- Co-authored-by: Chun Cai * Test: Configure performance tests for math libraries (#3511) * add performace test of sphbes functions. * fix benchmark cmake errors * add dependencies for docker * update docs * add performance tests for sphbes * add google benchmark * rewrite benchmark tests in fixtures * disable internal testing in benchmark * merge benchmark into integration test --------- Co-authored-by: StarGrys <771582678@qq.com> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han Co-authored-by: Zhao Tianqi Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 Co-authored-by: Chun Cai Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han * Revert "Modify inputs and update to latest version" * Update FindPEXSI.cmake to fix Comments * Fix CI errors * Fix CI Errors and Merge with Upstream * Resolve Pull Request Reviews * Fix parallel communication related issue * Fix vars in Makefile.vars, add input tests and comments for pexsi vars * Fix nspin > 1 cases * Improvement: take calculated mu as new initial guess, may slightly improve performance * Fix mistakes in the last commit * Fix: params and features - set default pexsi_temp - fix md in pexsi * fix empty lines * Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI * Docs: added docs for pexsi inputs * Fix unit test issues in input_conv * Change default pexsi_npole from 80 to 40 * Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho * An unit test added for DiagoPexsi * modify for changed gint interface * correct nspin related behaviors * add efermi passthrough * Revert "add efermi passthrough" This reverts commit d7b402de0f983c654e693deb3617632b43f5f8ef. * commits to resolve conversations related to codes * DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed * add pexsi examples * fix pexsi unit test (original version shouldn't run) * add building docs for pexsi * set cxx standard to c++14, which is required in make_unique --------- Co-authored-by: zhangzhihao <1900017707@pku.edu.cn> Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han Co-authored-by: Zhao Tianqi Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 Co-authored-by: Chun Cai Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han Co-authored-by: Mohan Chen --- CMakeLists.txt | 9 + cmake/FindPEXSI.cmake | 57 ++ docs/advanced/input_files/input-main.md | 166 ++++ docs/advanced/install.md | 12 + examples/pexsi/md_Si8/INPUT | 32 + examples/pexsi/md_Si8/KPT | 4 + examples/pexsi/md_Si8/STRU | 28 + examples/pexsi/scf_Si64/INPUT | 20 + examples/pexsi/scf_Si64/KPT | 4 + examples/pexsi/scf_Si64/STRU | 85 ++ examples/pexsi/scf_spin_Fe2/INPUT | 22 + examples/pexsi/scf_spin_Fe2/KPT | 4 + examples/pexsi/scf_spin_Fe2/STRU | 29 + source/Makefile | 7 + source/Makefile.Objects | 11 +- source/Makefile.vars | 5 + source/module_base/global_function.h | 2 +- source/module_basis/module_ao/ORB_control.cpp | 6 +- source/module_elecstate/elecstate_lcao.cpp | 68 +- source/module_elecstate/elecstate_lcao.h | 12 + source/module_elecstate/elecstate_print.cpp | 4 + .../module_dm/density_matrix.h | 10 + .../module_esolver/esolver_ks_lcao_elec.cpp | 2 +- .../hamilt_lcaodft/FORCE_gamma_edm.cpp | 19 +- .../module_deepks/LCAO_deepks_odelta.cpp | 2 +- source/module_hsolver/CMakeLists.txt | 9 + source/module_hsolver/diago_pexsi.cpp | 95 +++ source/module_hsolver/diago_pexsi.h | 35 + source/module_hsolver/hsolver_lcao.cpp | 43 +- .../module_pexsi/CMakeLists.txt | 5 + .../module_pexsi/dist_bcd_matrix.cpp | 114 +++ .../module_pexsi/dist_bcd_matrix.h | 85 ++ .../module_pexsi/dist_ccs_matrix.cpp | 119 +++ .../module_pexsi/dist_ccs_matrix.h | 95 +++ .../module_pexsi/dist_matrix_transformer.cpp | 765 ++++++++++++++++++ .../module_pexsi/dist_matrix_transformer.h | 91 +++ .../module_pexsi/pexsi_solver.cpp | 121 +++ .../module_pexsi/pexsi_solver.h | 143 ++++ .../module_pexsi/simple_pexsi.cpp | 365 +++++++++ .../module_pexsi/simple_pexsi.h | 29 + source/module_hsolver/test/CMakeLists.txt | 19 + .../test/PEXSI-DM-GammaOnly-Si2.dat | 107 +++ .../test/PEXSI-H-GammaOnly-Si2.dat | 26 + .../test/PEXSI-S-GammaOnly-Si2.dat | 26 + .../test/diago_pexsi_parallel_test.sh | 18 + .../module_hsolver/test/diago_pexsi_test.cpp | 428 ++++++++++ source/module_io/input.cpp | 174 ++++ source/module_io/input.h | 28 + source/module_io/input_conv.cpp | 34 + .../module_io/test/for_testing_input_conv.h | 34 + source/module_io/test/input_conv_test.cpp | 34 + source/module_io/test/input_test_para.cpp | 24 + source/module_io/test/write_input_test.cpp | 38 + source/module_io/write_input.cpp | 29 +- 54 files changed, 3738 insertions(+), 15 deletions(-) create mode 100644 cmake/FindPEXSI.cmake create mode 100644 examples/pexsi/md_Si8/INPUT create mode 100644 examples/pexsi/md_Si8/KPT create mode 100644 examples/pexsi/md_Si8/STRU create mode 100755 examples/pexsi/scf_Si64/INPUT create mode 100644 examples/pexsi/scf_Si64/KPT create mode 100755 examples/pexsi/scf_Si64/STRU create mode 100644 examples/pexsi/scf_spin_Fe2/INPUT create mode 100644 examples/pexsi/scf_spin_Fe2/KPT create mode 100644 examples/pexsi/scf_spin_Fe2/STRU create mode 100644 source/module_hsolver/diago_pexsi.cpp create mode 100644 source/module_hsolver/diago_pexsi.h create mode 100644 source/module_hsolver/module_pexsi/CMakeLists.txt create mode 100644 source/module_hsolver/module_pexsi/dist_bcd_matrix.cpp create mode 100644 source/module_hsolver/module_pexsi/dist_bcd_matrix.h create mode 100644 source/module_hsolver/module_pexsi/dist_ccs_matrix.cpp create mode 100644 source/module_hsolver/module_pexsi/dist_ccs_matrix.h create mode 100644 source/module_hsolver/module_pexsi/dist_matrix_transformer.cpp create mode 100644 source/module_hsolver/module_pexsi/dist_matrix_transformer.h create mode 100644 source/module_hsolver/module_pexsi/pexsi_solver.cpp create mode 100644 source/module_hsolver/module_pexsi/pexsi_solver.h create mode 100644 source/module_hsolver/module_pexsi/simple_pexsi.cpp create mode 100644 source/module_hsolver/module_pexsi/simple_pexsi.h create mode 100644 source/module_hsolver/test/PEXSI-DM-GammaOnly-Si2.dat create mode 100644 source/module_hsolver/test/PEXSI-H-GammaOnly-Si2.dat create mode 100644 source/module_hsolver/test/PEXSI-S-GammaOnly-Si2.dat create mode 100644 source/module_hsolver/test/diago_pexsi_parallel_test.sh create mode 100644 source/module_hsolver/test/diago_pexsi_test.cpp diff --git a/CMakeLists.txt b/CMakeLists.txt index 2ce46a2e5a..d049887b19 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -37,6 +37,7 @@ option(ENABLE_FFT_TWO_CENTER "Enable FFT-based two-center integral method." ON) option(ENABLE_GOOGLEBENCH "Enable GOOGLE-benchmark usage." OFF) option(ENABLE_RAPIDJSON "Enable rapid-json usage." OFF) option(ENABLE_CNPY "Enable cnpy usage." OFF) +option(ENABLE_PEXSI "Enable support for PEXSI." OFF) # enable json support if(ENABLE_RAPIDJSON) @@ -211,6 +212,14 @@ if(ENABLE_LCAO) if(ENABLE_FFT_TWO_CENTER) add_compile_definitions(USE_NEW_TWO_CENTER) endif() + + if(ENABLE_PEXSI) + find_package(PEXSI REQUIRED) + target_link_libraries(${ABACUS_BIN_NAME} ${PEXSI_LIBRARY} ${SuperLU_DIST_LIBRARY} ${ParMETIS_LIBRARY} ${METIS_LIBRARY} pexsi) + include_directories(${PEXSI_INCLUDE_DIR} ${ParMETIS_INCLUDE_DIR}) + add_compile_definitions(__PEXSI) + set(CMAKE_CXX_STANDARD 14) + endif() else() set(ENABLE_DEEPKS OFF) set(ENABLE_LIBRI OFF) diff --git a/cmake/FindPEXSI.cmake b/cmake/FindPEXSI.cmake new file mode 100644 index 0000000000..5adc4c8a6d --- /dev/null +++ b/cmake/FindPEXSI.cmake @@ -0,0 +1,57 @@ +############################################################################### +# - Find PEXSI +# Find PEXSI and its dependencies. +# +# PEXSI_FOUND - True if pexsi is found. +# PEXSI_INCLUDE_DIR - Where to find pexsi headers. +# PEXSI_LIBRARY - pexsi library. +# ParMETIS_INCLUDE_DIR - Where to find pexsi headers. +# ParMETIS_LIBRARY - parmetis library. +# METIS_LIBRARY - metis library. +# SuperLU_DIST_LIBRARY - superlu_dist library. + +find_path(PEXSI_INCLUDE_DIR + NAMES c_pexsi_interface.h + HINTS ${PEXSI_DIR} + PATH_SUFFIXES "include" +) + +find_library(PEXSI_LIBRARY + NAMES pexsi + HINTS ${PEXSI_DIR} + PATH_SUFFIXES "lib" +) + +find_path(ParMETIS_INCLUDE_DIR + NAMES metis.h parmetis.h + HINTS ${ParMETIS_DIR} + PATH_SUFFIXES "include" +) + +find_library(METIS_LIBRARY + NAMES metis + HINTS ${ParMETIS_DIR} + PATH_SUFFIXES "lib" +) + +find_library(ParMETIS_LIBRARY + NAMES parmetis + HINTS ${ParMETIS_DIR} + PATH_SUFFIXES "lib" +) + +find_library(SuperLU_DIST_LIBRARY + NAMES superlu_dist + HINTS ${SuperLU_DIST_DIR} + PATH_SUFFIXES "lib" +) + +# Handle the QUIET and REQUIRED arguments and +# set PEXSI_FOUND to TRUE if all variables are non-zero. +include(FindPackageHandleStandardArgs) +find_package_handle_standard_args(PEXSI DEFAULT_MSG PEXSI_LIBRARY PEXSI_INCLUDE_DIR ParMETIS_LIBRARY METIS_LIBRARY SuperLU_DIST_LIBRARY) + + +# Copy the results to the output variables and target. +mark_as_advanced(PEXSI_LIBRARY PEXSI_INCLUDE_DIR ParMETIS_LIBRARY SuperLU_DIST_LIBRARY) + diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index a3055c70ec..d1c996127d 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -377,6 +377,30 @@ - [qo\_strategy](#qo_strategy) - [qo\_screening\_coeff](#qo_screening_coeff) - [qo\_thr](#qo_thr) + - [PEXSI](#pexsi) + - [pexsi\_npole](#pexsi_npole) + - [pexsi\_inertia](#pexsi_inertia) + - [pexsi\_nmax](#pexsi_nmax) + - [pexsi\_comm](#pexsi_comm) + - [pexsi\_storage](#pexsi_storage) + - [pexsi\_ordering](#pexsi_ordering) + - [pexsi\_row\_ordering](#pexsi_row_ordering) + - [pexsi\_nproc](#pexsi_nproc) + - [pexsi\_symm](#pexsi_symm) + - [pexsi\_trans](#pexsi_trans) + - [pexsi\_method](#pexsi_method) + - [pexsi\_nproc\_pole](#pexsi_nproc_pole) + - [pexsi\_temp](#pexsi_temp) + - [pexsi\_gap](#pexsi_gap) + - [pexsi\_delta\_e](#pexsi_delta_e) + - [pexsi\_mu\_lower](#pexsi_mu_lower) + - [pexsi\_mu\_upper](#pexsi_mu_upper) + - [pexsi\_mu](#pexsi_mu) + - [pexsi\_mu\_thr](#pexsi_mu_thr) + - [pexsi\_mu\_expand](#pexsi_mu_expand) + - [pexsi\_mu\_guard](#pexsi_mu_guard) + - [pexsi\_elec\_thr](#pexsi_elec_thr) + - [pexsi\_zero\_thr](#pexsi_zero_thr) [back to top](#full-list-of-input-keywords) @@ -3530,4 +3554,146 @@ These variables are used to control the usage of QO analysis. QO further compres - **Description**: the convergence threshold determining the cutoff of generated orbital. Lower threshold will yield orbital with larger cutoff radius. - **Default**: 1.0e-6 +## PEXSI + +These variables are used to control the usage of PEXSI (Pole Expansion and Selected Inversion) method in calculations. + +### pexsi_npole + +- **Type**: Integer +- **Description**: the number of poles used in the pole expansion method, should be a even number. +- **Default**: 40 + +### pexsi_inertia + +- **Type**: Boolean +- **Description**: whether inertia counting is used at the very beginning. +- **Default**: True + +### pexsi_nmax + +- **Type**: Integer +- **Description**: maximum number of PEXSI iterations after each inertia counting procedure. +- **Default**: 80 + +### pexsi_comm + +- **Type**: Boolean +- **Description**: whether to construct PSelInv communication pattern. +- **Default**: True + +### pexsi_storage + +- **Type**: Boolean +- **Description**: whether to use symmetric storage space used by the Selected Inversion algorithm for symmetric matrices. +- **Default**: True + +### pexsi_ordering + +- **Type**: Integer +- **Description**: ordering strategy for factorization and selected inversion. 0: Parallel ordering using ParMETIS, 1: Sequential ordering using METIS, 2: Multiple minimum degree ordering +- **Default**: 0 + +### pexsi_row_ordering + +- **Type**: Integer +- **Description**: row permutation strategy for factorization and selected inversion, 0: No row permutation, 1: Make the diagonal entry of the matrix larger than the off-diagonal entries. +- **Default**: 1 + +### pexsi_nproc + +- **Type**: Integer +- **Description**: number of processors for PARMETIS. Only used if pexsi_ordering == 0. +- **Default**: 1 + +### pexsi_symm + +- **Type**: Boolean +- **Description**: whether the matrix is symmetric. +- **Default**: True + +### pexsi_trans + +- **Type**: Boolean +- **Description**: whether to factorize the transpose of the matrix. +- **Default**: False + +### pexsi_method + +- **Type**: Integer +- **Description**: the pole expansion method to be used. 1 for Cauchy Contour Integral method, 2 for Moussa optimized method. +- **Default**: 1 + +### pexsi_nproc_pole + +- **Type**: Integer +- **Description**: the point parallelizaion of PEXSI. Recommend two points parallelization. +- **Default**: 1 + +### pexsi_temp + +- **Type**: Real +- **Description**: temperature in Fermi-Dirac distribution, in Ry, should have the same effect as the smearing sigma when smearing method is set to Fermi-Dirac. +- **Default**: 0.015 + +### pexsi_gap + +- **Type**: Real +- **Description**: spectral gap, this can be set to be 0 in most cases. +- **Default**: 0 + +### pexsi_delta_e + +- **Type**: Real +- **Description**: an upper bound for the spectral radius of $S^{-1} H$. +- **Default**: 20 + +### pexsi_mu_lower + +- **Type**: Real +- **Description**: initial guess of lower bound for mu. +- **Default**: -10 + +### pexsi_mu_upper + +- **Type**: Real +- **Description**: initial guess of upper bound for mu. +- **Default**: 10 + +### pexsi_mu + +- **Type**: Real +- **Description**: initial guess for mu (for the solver). +- **Default**: 0 + +### pexsi_mu_thr + +- **Type**: Real +- **Description**: stopping criterion in terms of the chemical potential for the inertia counting procedure. +- **Default**: 0.05 + +### pexsi_mu_expand + +- **Type**: Real +- **Description**: if the chemical potential is not in the initial interval, the interval is expanded by this value. +- **Default**: 0.3 + +### pexsi_mu_guard + +- **Type**: Real +- **Description**: safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure. +- **Default**: 0.2 + +### pexsi_elec_thr + +- **Type**: Real +- **Description**: stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact. +- **Default**: 0.001 + +### pexsi_zero_thr + +- **Type**: Real +- **Description**: if the absolute value of CCS matrix element is less than this value, it will be considered as zero. +- **Default**: 1e-10 + [back to top](#full-list-of-input-keywords) diff --git a/docs/advanced/install.md b/docs/advanced/install.md index d6201a060f..a5deeb5888 100644 --- a/docs/advanced/install.md +++ b/docs/advanced/install.md @@ -104,6 +104,18 @@ Currently supported math functions: cmake -B build -DUSE_ABACUS_LIBM=1 ``` +## Build with PEXSI support + +ABACUS supports the PEXSI library for gamma only LCAO calculations. PEXSI version 2.0.0 is tested to work with ABACUS, please always use the latest version of PEXSI. + +To build ABACUS with PEXSI support, you need to compile PEXSI (and its dependencies) first. Please refer to the [PEXSI Installation Guide](https://pexsi.readthedocs.io/en/latest/install.html) for more details. Note that PEXSI requires ParMETIS and SuperLU_DIST. + +After compiling PEXSI, you can set `ENABLE_PEXSI` to `ON`. If the libraries are not installed in standard paths, you can set `PEXSI_DIR`, `ParMETIS_DIR` and `SuperLU_DIST_DIR` to the corresponding directories. + +```bash +cmake -B build -DENABLE_PEXSI=ON -DPEXSI_DIR=${path to PEXSI installation directory} -DParMETIS_DIR=${path to ParMETIS installation directory} -DSuperLU_DIST_DIR=${path to SuperLU_DIST installation directory} +``` + ## Build ABACUS with make > Note: We suggest using CMake to configure and compile. diff --git a/examples/pexsi/md_Si8/INPUT b/examples/pexsi/md_Si8/INPUT new file mode 100644 index 0000000000..13231579bc --- /dev/null +++ b/examples/pexsi/md_Si8/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix Si_rescaling +calculation md +nbands 20 +symmetry 0 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 30 +scf_thr 1e-5 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +ks_solver pexsi +gamma_only 1 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.3 +chg_extrap second-order + +#Parameters (6.MD) +md_type nvt +md_thermostat rescaling +md_tolerance 10 +md_nstep 10 +md_dt 1 +md_tfirst 300 +md_tfreq 0.025 diff --git a/examples/pexsi/md_Si8/KPT b/examples/pexsi/md_Si8/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/examples/pexsi/md_Si8/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/examples/pexsi/md_Si8/STRU b/examples/pexsi/md_Si8/STRU new file mode 100644 index 0000000000..795530e8cf --- /dev/null +++ b/examples/pexsi/md_Si8/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +Si 28.085 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897270 # 1 Angstrom = 1.8897270 bohr + +LATTICE_VECTORS +5.43090 0.00000 0.00000 +0.00000 5.43090 0.00000 +0.00000 0.00000 5.43090 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +8 +0.000 0.000 0.000 1 1 1 +0.000 0.500 0.500 1 1 1 +0.500 0.000 0.500 1 1 1 +0.500 0.500 0.000 1 1 1 +0.250 0.250 0.250 1 1 1 +0.250 0.750 0.750 1 1 1 +0.750 0.250 0.750 1 1 1 +0.750 0.750 0.250 1 1 1 \ No newline at end of file diff --git a/examples/pexsi/scf_Si64/INPUT b/examples/pexsi/scf_Si64/INPUT new file mode 100755 index 0000000000..ddb9813701 --- /dev/null +++ b/examples/pexsi/scf_Si64/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +suffix test +ntype 1 +nbands 200 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +calculation scf +mixing_beta 0.4 +basis_type lcao +gamma_only 1 +symmetry 0 + +ecutwfc 60 +lcao_dr 1e-3 +scf_nmax 20 + +ks_solver pexsi + +pexsi_npole 40 \ No newline at end of file diff --git a/examples/pexsi/scf_Si64/KPT b/examples/pexsi/scf_Si64/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/examples/pexsi/scf_Si64/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/examples/pexsi/scf_Si64/STRU b/examples/pexsi/scf_Si64/STRU new file mode 100755 index 0000000000..70e722c0ec --- /dev/null +++ b/examples/pexsi/scf_Si64/STRU @@ -0,0 +1,85 @@ +ATOMIC_SPECIES +Si 28 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +2 0 0 +0 2 0 +0 0 2 + +ATOMIC_POSITIONS +Cartesian //Cartesian or Direct coordinate. + +Si // Element type +0 // magnetism +64 // number of atoms +0.00 0.00 0.00 0 0 0 +0.25 0.25 0.25 0 0 0 +0.00 0.50 0.50 0 0 0 +0.25 0.75 0.75 0 0 0 +0.50 0.00 0.50 0 0 0 +0.75 0.25 0.75 0 0 0 +0.50 0.50 0.00 0 0 0 +0.75 0.75 0.25 0 0 0 +1.00 0.00 0.00 0 0 0 +1.25 0.25 0.25 0 0 0 +1.00 0.50 0.50 0 0 0 +1.25 0.75 0.75 0 0 0 +1.50 0.00 0.50 0 0 0 +1.75 0.25 0.75 0 0 0 +1.50 0.50 0.00 0 0 0 +1.75 0.75 0.25 0 0 0 +0.00 1.00 0.00 0 0 0 +0.25 1.25 0.25 0 0 0 +0.00 1.50 0.50 0 0 0 +0.25 1.75 0.75 0 0 0 +0.50 1.00 0.50 0 0 0 +0.75 1.25 0.75 0 0 0 +0.50 1.50 0.00 0 0 0 +0.75 1.75 0.25 0 0 0 +1.00 1.00 0.00 0 0 0 +1.25 1.25 0.25 0 0 0 +1.00 1.50 0.50 0 0 0 +1.25 1.75 0.75 0 0 0 +1.50 1.00 0.50 0 0 0 +1.75 1.25 0.75 0 0 0 +1.50 1.50 0.00 0 0 0 +1.75 1.75 0.25 0 0 0 +0.00 0.00 1.00 0 0 0 +0.25 0.25 1.25 0 0 0 +0.00 0.50 1.50 0 0 0 +0.25 0.75 1.75 0 0 0 +0.50 0.00 1.50 0 0 0 +0.75 0.25 1.75 0 0 0 +0.50 0.50 1.00 0 0 0 +0.75 0.75 1.25 0 0 0 +1.00 0.00 1.00 0 0 0 +1.25 0.25 1.25 0 0 0 +1.00 0.50 1.50 0 0 0 +1.25 0.75 1.75 0 0 0 +1.50 0.00 1.50 0 0 0 +1.75 0.25 1.75 0 0 0 +1.50 0.50 1.00 0 0 0 +1.75 0.75 1.25 0 0 0 +0.00 1.00 1.00 0 0 0 +0.25 1.25 1.25 0 0 0 +0.00 1.50 1.50 0 0 0 +0.25 1.75 1.75 0 0 0 +0.50 1.00 1.50 0 0 0 +0.75 1.25 1.75 0 0 0 +0.50 1.50 1.00 0 0 0 +0.75 1.75 1.25 0 0 0 +1.00 1.00 1.00 0 0 0 +1.25 1.25 1.25 0 0 0 +1.00 1.50 1.50 0 0 0 +1.25 1.75 1.75 0 0 0 +1.50 1.00 1.50 0 0 0 +1.75 1.25 1.75 0 0 0 +1.50 1.50 1.00 0 0 0 +1.75 1.75 1.25 0 0 0 + diff --git a/examples/pexsi/scf_spin_Fe2/INPUT b/examples/pexsi/scf_spin_Fe2/INPUT new file mode 100644 index 0000000000..a6a5bcc971 --- /dev/null +++ b/examples/pexsi/scf_spin_Fe2/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +suffix autotest +#nbands 40 + +calculation scf +ecutwfc 20 +scf_thr 1.0e-8 +scf_nmax 50 +out_chg 0 + +mixing_type broyden + + +ks_solver pexsi +pexsi_temp 0.1 +pexsi_npole 80 +basis_type lcao +gamma_only 1 +symmetry 0 +nspin 2 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB diff --git a/examples/pexsi/scf_spin_Fe2/KPT b/examples/pexsi/scf_spin_Fe2/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/examples/pexsi/scf_spin_Fe2/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/examples/pexsi/scf_spin_Fe2/STRU b/examples/pexsi/scf_spin_Fe2/STRU new file mode 100644 index 0000000000..b7a2039467 --- /dev/null +++ b/examples/pexsi/scf_spin_Fe2/STRU @@ -0,0 +1,29 @@ +ATOMIC_SPECIES +Fe1 1.000 Fe_ONCV_PBE-1.0.upf +Fe2 1.000 Fe_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Fe_gga_9au_100Ry_4s2p2d1f.orb +Fe_gga_9au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS + 1.00 0.50 0.50 + 0.50 1.00 0.50 + 0.50 0.50 1.00 +ATOMIC_POSITIONS +Direct + +Fe1 +5.0 +1 +0.00 0.00 0.00 1 1 1 + +Fe2 +-5.0 +1 +0.50 0.50 0.50 1 1 1 + + diff --git a/source/Makefile b/source/Makefile index c9a6962bb8..e18e54ae9a 100644 --- a/source/Makefile +++ b/source/Makefile @@ -176,6 +176,13 @@ ifdef DeePMD_DIR INCLUDES += -I${TensorFlow_INCLUDE_DIR} endif +ifdef PEXSI_DIR + OBJS_ABACUS += ${OBJS_HSOLVER_PEXSI} + INCLUDES += -I${PEXSI_DIR}/include -I${PARMETIS_DIR}/include -I${DSUPERLU_DIR}/include + LIBS += -L${PEXSI_DIR}/lib -lpexsi -L${DSUPERLU_DIR}/lib -lsuperlu_dist -L${PARMETIS_DIR}/lib -lparmetis -lmetis + HONG += -D__PEXSI +endif + include Makefile.Objects #========================== diff --git a/source/Makefile.Objects b/source/Makefile.Objects index f61b7cced1..d56bae5d3c 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -30,6 +30,7 @@ VPATH=./src_global:\ ./module_hsolver:\ ./module_hsolver/kernels:\ ./module_hsolver/genelpa:\ +./module_hsolver/module_pexsi:\ ./module_elecstate:\ ./module_elecstate/kernels:\ ./module_elecstate/potentials:\ @@ -102,6 +103,7 @@ ${OBJS_VDW}\ ${OBJS_DFTU}\ ${OBJS_DELTASPIN}\ ${OBJS_TENSOR}\ +${OBJS_HSOLVER_PEXSI}\ OBJS_MAIN=main.o\ driver.o\ @@ -295,7 +297,7 @@ OBJS_HSOLVER=diago_cg.o\ diago_iter_assist.o\ math_kernel_op.o\ dngvd_op.o\ - + OBJS_HSOLVER_LCAO=hsolver_lcao.o\ diago_blas.o\ diago_elpa.o\ @@ -304,6 +306,13 @@ OBJS_HSOLVER_LCAO=hsolver_lcao.o\ elpa_new_complex.o\ utils.o\ +OBJS_HSOLVER_PEXSI=diago_pexsi.o\ + pexsi_solver.o\ + simple_pexsi.o\ + dist_bcd_matrix.o\ + dist_ccs_matrix.o\ + dist_matrix_transformer.o\ + OBJS_MD=fire.o\ langevin.o\ md_base.o\ diff --git a/source/Makefile.vars b/source/Makefile.vars index 99092a10ac..f00eca8ea3 100644 --- a/source/Makefile.vars +++ b/source/Makefile.vars @@ -59,6 +59,7 @@ CEREAL_DIR = /usr/local/include/cereal ## To use LIBXC: set LIBXC_DIR which contains include and lib/libxc.a (>5.1.7) ## To use DeePMD: set DeePMD_DIR and TensorFlow_DIR ## To use LibRI: set LIBRI_DIR and LIBCOMM_DIR +## To use PEXSI: set PEXSI_DIR DSUPERLU_DIR and PARMETIS_DIR ##--------------------------------------------------------------------- # LIBTORCH_DIR = /usr/local @@ -72,6 +73,10 @@ CEREAL_DIR = /usr/local/include/cereal # LIBRI_DIR = /public/software/LibRI # LIBCOMM_DIR = /public/software/LibComm +# PEXSI_DIR = /public/software/pexsi +# DSUPERLU_DIR = /public/software/superlu_dist +# PARMETIS_DIR = /public/software/parmetis + ##--------------------------------------------------------------------- # NP = 14 # It is not supported. use make -j14 or make -j to parallelly compile # DEBUG = OFF diff --git a/source/module_base/global_function.h b/source/module_base/global_function.h index 143ca35057..89e68c9d74 100644 --- a/source/module_base/global_function.h +++ b/source/module_base/global_function.h @@ -350,7 +350,7 @@ T ddot_real( //========================================================== static inline bool IS_COLUMN_MAJOR_KS_SOLVER() { - return GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx" || GlobalV::KS_SOLVER=="cusolver" || GlobalV::KS_SOLVER=="cg_in_lcao"; + return GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx" || GlobalV::KS_SOLVER=="cusolver" || GlobalV::KS_SOLVER=="cg_in_lcao" || GlobalV::KS_SOLVER=="pexsi"; } }//namespace GlobalFunc diff --git a/source/module_basis/module_ao/ORB_control.cpp b/source/module_basis/module_ao/ORB_control.cpp index 7e1f3636c4..c3a0bb41d2 100644 --- a/source/module_basis/module_ao/ORB_control.cpp +++ b/source/module_basis/module_ao/ORB_control.cpp @@ -184,7 +184,7 @@ void ORB_control::setup_2d_division(std::ofstream& ofs_running, ofs_running << "\n SETUP THE DIVISION OF H/S MATRIX" << std::endl; // (1) calculate nrow, ncol, nloc. - if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "cg_in_lcao") + if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "cg_in_lcao" || ks_solver == "pexsi") { ofs_running << " divide the H&S matrix using 2D block algorithms." << std::endl; #ifdef __MPI @@ -205,7 +205,7 @@ void ORB_control::setup_2d_division(std::ofstream& ofs_running, bool div_2d; if (ks_solver == "lapack" || ks_solver == "cg" || ks_solver == "dav" || ks_solver == "dav_subspace") div_2d = false; #ifdef __MPI - else if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "cg_in_lcao") div_2d = true; + else if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "cg_in_lcao" || ks_solver == "pexsi") div_2d = true; #endif else { @@ -375,7 +375,7 @@ assert(nb2d > 0); } // init blacs context for genelpa - if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "cg_in_lcao") + if (ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "cg_in_lcao" || ks_solver == "pexsi") { pv->set_desc(nlocal, nlocal, pv->nrow); pv->set_desc_wfc_Eij(nlocal, nbands, pv->nrow); diff --git a/source/module_elecstate/elecstate_lcao.cpp b/source/module_elecstate/elecstate_lcao.cpp index 4fdbe229fb..fad2b24dfd 100644 --- a/source/module_elecstate/elecstate_lcao.cpp +++ b/source/module_elecstate/elecstate_lcao.cpp @@ -1,4 +1,5 @@ #include "elecstate_lcao.h" +#include #include "cal_dm.h" #include "module_base/timer.h" @@ -128,7 +129,7 @@ if(!GlobalV::dm_to_rho) } if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "scalapack_gvx" || GlobalV::KS_SOLVER == "lapack" - || GlobalV::KS_SOLVER == "cusolver" || GlobalV::KS_SOLVER == "cg_in_lcao") + || GlobalV::KS_SOLVER == "cusolver" || GlobalV::KS_SOLVER == "cg_in_lcao" || GlobalV::KS_SOLVER == "pexsi") { for (int ik = 0; ik < psi.get_nk(); ik++) { @@ -183,6 +184,7 @@ void ElecStateLCAO::psiToRho(const psi::Psi& psi) || GlobalV::KS_SOLVER == "cusolver" || GlobalV::KS_SOLVER == "cg_in_lcao") { ModuleBase::timer::tick("ElecStateLCAO", "cal_dm_2d"); + // get DMK in 2d-block format //cal_dm(this->loc->ParaV, this->wg, psi, this->loc->dm_gamma); elecstate::cal_dm_psi(this->DM->get_paraV_pointer(), this->wg, psi, *(this->DM)); @@ -196,7 +198,6 @@ void ElecStateLCAO::psiToRho(const psi::Psi& psi) } } ModuleBase::timer::tick("ElecStateLCAO", "cal_dm_2d"); - for (int ik = 0; ik < psi.get_nk(); ++ik) { // for gamma_only case, no convertion occured, just for print. @@ -266,6 +267,69 @@ double ElecStateLCAO>::get_spin_constrain_energy() return sc.cal_escon(); } +#ifdef __PEXSI +template<> +void ElecStateLCAO::dmToRho(std::vector pexsi_DM, std::vector pexsi_EDM) +{ + ModuleBase::timer::tick("ElecStateLCAO", "dmToRho"); + + int nspin = GlobalV::NSPIN; + if (GlobalV::NSPIN == 4) + { + nspin = 1; + } + + // old 2D-to-Grid conversion has been replaced by new Gint Refactor 2023/09/25 + if (this->loc->out_dm) // keep interface for old Output_DM until new one is ready + { + for (int is = 0; is < nspin; ++is) + { + this->loc->set_dm_gamma(is, pexsi_DM[is]); + } + this->loc->cal_dk_gamma_from_2D_pub(); + } + + this->get_DM()->pexsi_EDM = pexsi_EDM; + + for (int is = 0; is < nspin; is++) + { + this->DM->set_DMK_pointer(is, pexsi_DM[is]); + } + DM->cal_DMR(); + + for (int is = 0; is < GlobalV::NSPIN; is++) + { + ModuleBase::GlobalFunc::ZEROS(this->charge->rho[is], this->charge->nrxx); // mohan 2009-11-10 + } + + ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!"); + this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint + Gint_inout inout(this->loc->DM, this->charge->rho, Gint_Tools::job_type::rho); + this->gint_gamma->cal_gint(&inout); + if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) + { + for (int is = 0; is < GlobalV::NSPIN; is++) + { + ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[0], this->charge->nrxx); + } + Gint_inout inout1(this->loc->DM, this->charge->kin_r, Gint_Tools::job_type::tau); + this->gint_gamma->cal_gint(&inout1); + } + + this->charge->renormalize_rho(); + + ModuleBase::timer::tick("ElecStateLCAO", "dmToRho"); + return; +} + +template<> +void ElecStateLCAO>::dmToRho(std::vector*> pexsi_DM, std::vector*> pexsi_EDM) +{ + ModuleBase::WARNING_QUIT("ElecStateLCAO", "pexsi is not completed for multi-k case"); +} + +#endif + template class ElecStateLCAO; // Gamma_only case template class ElecStateLCAO>; // multi-k case diff --git a/source/module_elecstate/elecstate_lcao.h b/source/module_elecstate/elecstate_lcao.h index fdc4dd080f..c3e7ae3a2d 100644 --- a/source/module_elecstate/elecstate_lcao.h +++ b/source/module_elecstate/elecstate_lcao.h @@ -1,6 +1,7 @@ #ifndef ELECSTATELCAO_H #define ELECSTATELCAO_H +#include #include "elecstate.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" @@ -64,6 +65,17 @@ class ElecStateLCAO : public ElecState double get_spin_constrain_energy() override; +#ifdef __PEXSI + // use for pexsi + + /** + * @brief calculate electronic charge density from pointers of density matrix calculated by pexsi + * @param pexsi_DM: pointers of density matrix (DMK) calculated by pexsi + * @param pexsi_EDM: pointers of energy-weighed density matrix (EDMK) calculated by pexsi, needed by MD, will be stored in DensityMatrix::pexsi_EDM + */ + void dmToRho(std::vector pexsi_DM, std::vector pexsi_EDM); +#endif + protected: // calculate electronic charge density on grid points or density matrix in real space // the consequence charge density rho saved into rho_out, preparing for charge mixing. diff --git a/source/module_elecstate/elecstate_print.cpp b/source/module_elecstate/elecstate_print.cpp index 78be828c66..d762f17826 100644 --- a/source/module_elecstate/elecstate_print.cpp +++ b/source/module_elecstate/elecstate_print.cpp @@ -305,6 +305,10 @@ void ElecState::print_etot(const bool converged, { label = "BP"; } + else if (ks_solver_type == "pexsi") + { + label = "PE"; + } else { ModuleBase::WARNING_QUIT("Energy", "print_etot found unknown ks_solver_type"); diff --git a/source/module_elecstate/module_dm/density_matrix.h b/source/module_elecstate/module_dm/density_matrix.h index 6255401850..90f0db4ae7 100644 --- a/source/module_elecstate/module_dm/density_matrix.h +++ b/source/module_elecstate/module_dm/density_matrix.h @@ -209,6 +209,14 @@ class DensityMatrix std::vector EDMK; // for TD-DFT +#ifdef __PEXSI + /** + * @brief EDM storage for PEXSI + * used in MD calculation + */ + std::vector pexsi_EDM; +#endif + private: /** * @brief HContainer for density matrix in real space for 2D parallelization @@ -256,6 +264,8 @@ class DensityMatrix * _nks = kv->_nks / nspin */ int _nks = 0; + + }; } // namespace elecstate diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index aa8e53bd7c..36a8bf35a4 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -107,7 +107,7 @@ void ESolver_KS_LCAO::beforesolver(const int istep) { nsk = GlobalV::NSPIN; ncol = this->LOWF.ParaV->ncol_bands; - if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "lapack_gvx" + if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "lapack_gvx" || GlobalV::KS_SOLVER=="pexsi" || GlobalV::KS_SOLVER == "cusolver") { ncol = this->LOWF.ParaV->ncol; diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma_edm.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma_edm.cpp index e719bc8537..992619aa17 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma_edm.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma_edm.cpp @@ -1,4 +1,5 @@ #include "FORCE_gamma.h" +#include "module_elecstate/elecstate_lcao.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_base/parallel_reduce.h" #include "module_base/timer.h" @@ -36,8 +37,22 @@ void Force_LCAO_gamma::cal_foverlap( // construct a DensityMatrix for Gamma-Only const Parallel_Orbitals* pv = this->ParaV; elecstate::DensityMatrix EDM(pv,GlobalV::NSPIN); - - elecstate::cal_dm_psi(EDM.get_paraV_pointer(), wgEkb, psid[0], EDM); + +#ifdef __PEXSI + if (GlobalV::KS_SOLVER == "pexsi") + { + auto pes = dynamic_cast*>(pelec); + for (int ik = 0; ik < GlobalV::NSPIN; ik++) + { + EDM.set_DMK_pointer(ik, pes->get_DM()->pexsi_EDM[ik]); + } + + } + else +#endif + { + elecstate::cal_dm_psi(EDM.get_paraV_pointer(), wgEkb, psid[0], EDM); + } ModuleBase::timer::tick("Force_LCAO_gamma","cal_edm_2d"); diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_odelta.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_odelta.cpp index 77035035da..247c8d8b0e 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_odelta.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_odelta.cpp @@ -63,7 +63,7 @@ void LCAO_Deepks::cal_o_delta_k(const std::vector= 0 && nu >= 0) { int iic; - if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format + if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx" || GlobalV::KS_SOLVER=="pexsi") // save the matrix as column major format { iic = mu + nu * pv->nrow; } diff --git a/source/module_hsolver/CMakeLists.txt b/source/module_hsolver/CMakeLists.txt index eac67c9b32..c4e7410da5 100644 --- a/source/module_hsolver/CMakeLists.txt +++ b/source/module_hsolver/CMakeLists.txt @@ -38,6 +38,14 @@ if(ENABLE_LCAO) add_coverage(diag_cusolver) endif() endif() + + if(ENABLE_PEXSI) + list(APPEND objects + diago_pexsi.cpp + ) + add_subdirectory(module_pexsi) + endif() + endif() add_library( @@ -57,4 +65,5 @@ endif() IF (BUILD_TESTING) add_subdirectory(test) add_subdirectory(kernels/test) + message(STATUS "Building tests") endif() diff --git a/source/module_hsolver/diago_pexsi.cpp b/source/module_hsolver/diago_pexsi.cpp new file mode 100644 index 0000000000..4076922626 --- /dev/null +++ b/source/module_hsolver/diago_pexsi.cpp @@ -0,0 +1,95 @@ +#include +#include +#include +#ifdef __PEXSI +#include "diago_pexsi.h" +#include "module_base/global_variable.h" +#include "module_base/tool_quit.h" +#include "module_basis/module_ao/parallel_orbitals.h" +#include "module_pexsi/pexsi_solver.h" + +typedef hamilt::MatrixBlock matd; +typedef hamilt::MatrixBlock> matcd; + +namespace hsolver +{ +template +DiagoPexsi::DiagoPexsi(const Parallel_Orbitals* ParaV_in) +{ + int nspin = GlobalV::NSPIN; + if (GlobalV::NSPIN == 4) + { + nspin = 1; + } + mu_buffer.resize(nspin); + for (int i = 0; i < nspin; i++) + { + mu_buffer[i] = this->ps->pexsi_mu; + } + + this->ParaV = ParaV_in; + this->ps = std::make_unique(); + + this->DM.resize(nspin); + this->EDM.resize(nspin); + for (int i = 0; i < nspin; i++) + { + this->DM[i] = new T[ParaV->nrow * ParaV->ncol]; + this->EDM[i] = new T[ParaV->nrow * ParaV->ncol]; + } + +} + +template +DiagoPexsi::~DiagoPexsi() +{ + int nspin = GlobalV::NSPIN; + if (GlobalV::NSPIN == 4) + { + nspin = 1; + } + for (int i = 0; i < nspin; i++) + { + delete[] this->DM[i]; + delete[] this->EDM[i]; + } + +} + +template <> +void DiagoPexsi::diag(hamilt::Hamilt* phm_in, psi::Psi& psi, double* eigenvalue_in) +{ + ModuleBase::TITLE("DiagoPEXSI", "diag"); + matd h_mat, s_mat; + phm_in->matrix(h_mat, s_mat); + std::vector eigen(GlobalV::NLOCAL, 0.0); + int ik = psi.get_current_k(); + this->ps->prepare(this->ParaV->blacs_ctxt, + this->ParaV->nb, + this->ParaV->nrow, + this->ParaV->ncol, + h_mat.p, + s_mat.p, + DM[ik], + EDM[ik]); + this->ps->solve(mu_buffer[ik]); + this->totalFreeEnergy = this->ps->get_totalFreeEnergy(); + this->totalEnergyH = this->ps->get_totalEnergyH(); + this->totalEnergyS = this->ps->get_totalEnergyS(); + this->mu_buffer[ik] = this->ps->get_mu(); +} + +template <> +void DiagoPexsi>::diag(hamilt::Hamilt>* phm_in, + psi::Psi>& psi, + double* eigenvalue_in) +{ + ModuleBase::TITLE("DiagoPEXSI", "diag"); + ModuleBase::WARNING_QUIT("DiagoPEXSI", "PEXSI is not completed for multi-k case"); +} + +template class DiagoPexsi; +template class DiagoPexsi >; + +} // namespace hsolver +#endif \ No newline at end of file diff --git a/source/module_hsolver/diago_pexsi.h b/source/module_hsolver/diago_pexsi.h new file mode 100644 index 0000000000..9802273e4b --- /dev/null +++ b/source/module_hsolver/diago_pexsi.h @@ -0,0 +1,35 @@ +#ifndef DIGAOPEXSI_H +#define DIGAOPEXSI_H + +#include +#include +#include "diagh.h" +#include "module_base/global_variable.h" +#include "module_basis/module_ao/parallel_orbitals.h" +#include "module_pexsi/pexsi_solver.h" + +namespace hsolver +{ + +template +class DiagoPexsi : public DiagH +{ + private: + using Real = typename GetTypeReal::type; + std::vector mu_buffer; + + public: + DiagoPexsi(const Parallel_Orbitals* ParaV_in); + void diag(hamilt::Hamilt* phm_in, psi::Psi& psi, Real* eigenvalue_in) override; + const Parallel_Orbitals* ParaV; + std::vector DM; + std::vector EDM; + double totalEnergyH; + double totalEnergyS; + double totalFreeEnergy; + std::unique_ptr ps; + ~DiagoPexsi(); +}; +} // namespace hsolver + +#endif diff --git a/source/module_hsolver/hsolver_lcao.cpp b/source/module_hsolver/hsolver_lcao.cpp index 703430bbf0..70c635806c 100644 --- a/source/module_hsolver/hsolver_lcao.cpp +++ b/source/module_hsolver/hsolver_lcao.cpp @@ -16,6 +16,10 @@ #ifdef __CUDA #include "diago_cusolver.h" #endif +#ifdef __PEXSI +#include "diago_pexsi.h" +#include "module_elecstate/elecstate_lcao.h" +#endif namespace hsolver { @@ -139,6 +143,27 @@ void HSolverLCAO::solveTemplate(hamilt::Hamilt* pHamilt, this->pdiagh->method = this->method; } } +#ifdef __PEXSI + else if (this->method == "pexsi") + { + if (this->pdiagh != nullptr) + { + if (this->pdiagh->method != this->method) + { + delete[] this->pdiagh; + this->pdiagh = nullptr; + } + auto tem = dynamic_cast*>(this->pdiagh); + } + if (this->pdiagh == nullptr) + { + DiagoPexsi* tem = new DiagoPexsi(this->ParaV); + this->pdiagh = tem; + // this->pdiagh = dynamic_cast*>(tem); + this->pdiagh->method = this->method; + } + } +#endif else { ModuleBase::WARNING_QUIT("HSolverLCAO::solve", "This method of DiagH is not supported!"); @@ -183,7 +208,7 @@ void HSolverLCAO::solveTemplate(hamilt::Hamilt* pHamilt, if (this->method != "genelpa" && this->method != "scalapack_gvx" && this->method != "lapack" - && this->method != "cusolver" && this->method != "cg_in_lcao") + && this->method != "cusolver" && this->method != "cg_in_lcao" && this->method != "pexsi") { delete this->pdiagh; this->pdiagh = nullptr; @@ -198,7 +223,21 @@ void HSolverLCAO::solveTemplate(hamilt::Hamilt* pHamilt, // calculate charge by psi // called in scf calculation - pes->psiToRho(psi); +#ifdef __PEXSI + if (this->method == "pexsi") + { + DiagoPexsi* tem = dynamic_cast*>(this->pdiagh); + if (tem==nullptr) ModuleBase::WARNING_QUIT("HSolverLCAO", "pexsi need debug!"); + elecstate::ElecStateLCAO* _pes = dynamic_cast*>(pes); + pes->f_en.eband = tem->totalFreeEnergy; + // maybe eferm could be dealt with in the future + _pes->dmToRho(tem->DM, tem->EDM); + } + else +#endif + { + pes->psiToRho(psi); + } ModuleBase::timer::tick("HSolverLCAO", "solve"); } diff --git a/source/module_hsolver/module_pexsi/CMakeLists.txt b/source/module_hsolver/module_pexsi/CMakeLists.txt new file mode 100644 index 0000000000..87d16ff557 --- /dev/null +++ b/source/module_hsolver/module_pexsi/CMakeLists.txt @@ -0,0 +1,5 @@ +add_library(pexsi OBJECT dist_bcd_matrix.cpp dist_ccs_matrix.cpp dist_matrix_transformer.cpp pexsi_solver.cpp simple_pexsi.cpp) + +if(ENABLE_COVERAGE) + add_coverage(pexsi) +endif() diff --git a/source/module_hsolver/module_pexsi/dist_bcd_matrix.cpp b/source/module_hsolver/module_pexsi/dist_bcd_matrix.cpp new file mode 100644 index 0000000000..ff3f85f32b --- /dev/null +++ b/source/module_hsolver/module_pexsi/dist_bcd_matrix.cpp @@ -0,0 +1,114 @@ +#ifdef __PEXSI +#include "dist_bcd_matrix.h" +#include +#include +extern "C" +{ + void Cblacs_gridinfo(int icontxt, int* nprow, int* npcol, int* myprow, int* mypcol); + int Cblacs_pnum(int blacs_ctxt, int prow, int pcol); +}; + +namespace pexsi +{ +DistBCDMatrix::DistBCDMatrix(MPI_Comm comm, + MPI_Group group, + int blacs_ctxt, + int size, + int nblk, + int nrow, + int ncol, + char layout) +{ + this->comm = comm; + this->group = group; + this->blacs_ctxt = blacs_ctxt; + this->size = size; + this->nblk = nblk; + this->nrow = nrow; + this->ncol = ncol; + if (layout == 'r' || layout == 'c') + { + this->layout = layout; + } + else + { + throw("The layout must be 'r' or 'c'"); + } + + if (comm != MPI_COMM_NULL) + { + MPI_Comm_rank(comm, &this->myproc); + Cblacs_gridinfo(blacs_ctxt, &this->nprows, &this->npcols, &this->myprow, &this->mypcol); + } + else + { + this->myproc = -1; + this->myprow = -1; + this->mypcol = -1; + } + + // synchronize matrix parameters to all processes, including those are not in bcd group + int myid_in_comm_world; + MPI_Comm_rank(MPI_COMM_WORLD, &myid_in_comm_world); + if (myid_in_comm_world == 0) + { + MPI_Comm_size(comm, &this->nprocs); + int PARA_BCAST[4] = {this->nblk, this->nprocs, this->nprows, this->npcols}; + MPI_Bcast(&PARA_BCAST[0], 4, MPI_INT, 0, MPI_COMM_WORLD); + } + else + { + int PARA_BCAST[4]; + MPI_Bcast(&PARA_BCAST[0], 4, MPI_INT, 0, MPI_COMM_WORLD); + this->nblk = PARA_BCAST[0]; + this->nprocs = PARA_BCAST[1]; + this->nprows = PARA_BCAST[2]; + this->npcols = PARA_BCAST[3]; + } + this->prowpcol2pnum = new int[this->nprocs]; + if (myid_in_comm_world == 0) + { + for (int i = 0; i < this->nprows; ++i) + { + for (int j = 0; j < this->npcols; ++j) + { + this->prowpcol2pnum[i * this->npcols + j] = Cblacs_pnum(this->blacs_ctxt, i, j); + } + } + } + MPI_Bcast(this->prowpcol2pnum, this->nprocs, MPI_INT, 0, MPI_COMM_WORLD); +} + +DistBCDMatrix::~DistBCDMatrix() +{ + delete[] prowpcol2pnum; +} + +int DistBCDMatrix::globalRow(const int localRow) +{ + return (localRow / nblk * nprows + myprow) * nblk + localRow % nblk; +} + +int DistBCDMatrix::globalCol(const int localCol) +{ + return (localCol / nblk * npcols + mypcol) * nblk + localCol % nblk; +} + +int DistBCDMatrix::localRow(const int globalRow, int& myprow) +{ + myprow = int((globalRow % (nblk * nprows)) / nblk); + return int(globalRow / (nblk * nprows)) * nblk + globalRow % nblk; +} + +int DistBCDMatrix::localCol(const int globalCol, int& mypcol) +{ + mypcol = int((globalCol % (nblk * npcols)) / nblk); + return int(globalCol / (nblk * npcols)) * nblk + globalCol % nblk; +} + +int DistBCDMatrix::pnum(const int prow, const int pcol) +{ + return this->prowpcol2pnum[prow * this->npcols + pcol]; +} +} // namespace pexsi +#endif \ No newline at end of file diff --git a/source/module_hsolver/module_pexsi/dist_bcd_matrix.h b/source/module_hsolver/module_pexsi/dist_bcd_matrix.h new file mode 100644 index 0000000000..94b61277d2 --- /dev/null +++ b/source/module_hsolver/module_pexsi/dist_bcd_matrix.h @@ -0,0 +1,85 @@ +#ifndef DISTBCDMATRIX_H +#define DISTBCDMATRIX_H + +#include + +#include "module_hsolver/module_pexsi/dist_matrix_transformer.h" +// a Block Cyclic Data Distribution matrix +// http://www.netlib.org/utk/papers/factor/node3.html +// local matrix elements is stored in column major +// used for pexsi +namespace pexsi +{ +class DistBCDMatrix +{ + public: + DistBCDMatrix(MPI_Comm comm, MPI_Group group, int blacs_ctxt, int size, int nblk, int nrow, int ncol, char layout); + ~DistBCDMatrix(); + + int globalRow(const int localRow); + int globalCol(const int localCol); + int localRow(const int globalRow, int& myprow); + int localCol(const int globalCol, int& mypcol); + int pnum(const int prow, const int pcol); + + const MPI_Comm get_comm() const + { + return comm; + }; + const MPI_Group get_group() const + { + return group; + }; + const int get_nrow() const + { + return nrow; + }; + const int get_ncol() const + { + return ncol; + }; + const char get_layout() const + { + return layout; + }; + + private: + // MPI communicator + MPI_Comm comm; + MPI_Group group; + + // blacs context + int blacs_ctxt; + + // row and column of process grid + int nprows; + int npcols; + + // total number of processes + int nprocs; + + // Matrix size + int size; + + // block size + int nblk; + + // row and c0lumn of Local matrix part + int nrow; + int ncol; + + // current process row and column + int myprow; + int mypcol; + + // current process id + int myproc; + + int* prowpcol2pnum; + // the local data layout + // 'R' or 'r' for row-major, which is used in C/C++ + // 'C' or 'c' for column-major, which is used in Fortran + char layout; +}; +} // namespace pexsi +#endif // DISTBCDMATRIX_H \ No newline at end of file diff --git a/source/module_hsolver/module_pexsi/dist_ccs_matrix.cpp b/source/module_hsolver/module_pexsi/dist_ccs_matrix.cpp new file mode 100644 index 0000000000..74391f2fbe --- /dev/null +++ b/source/module_hsolver/module_pexsi/dist_ccs_matrix.cpp @@ -0,0 +1,119 @@ +#ifdef __PEXSI +#include "dist_ccs_matrix.h" + +#include + +namespace pexsi +{ +DistCCSMatrix::DistCCSMatrix(void) +{ + this->comm = MPI_COMM_WORLD; + this->size = 0; + this->nnz = 0; + this->nnzLocal = 0; + this->numColLocal = 0; + this->colptrLocal = nullptr; + this->rowindLocal = nullptr; +} + +DistCCSMatrix::DistCCSMatrix(MPI_Comm comm_in) +{ + this->comm = comm_in; + this->size = 0; + this->nnz = 0; + this->nnzLocal = 0; + this->numColLocal = 0; + this->colptrLocal = nullptr; + this->rowindLocal = nullptr; +} + +DistCCSMatrix::DistCCSMatrix(int size_in, int nnzLocal_in) +{ + this->comm = MPI_COMM_WORLD; + this->size = size_in; + this->nnzLocal = nnzLocal_in; + MPI_Request req; + MPI_Iallreduce(&nnzLocal, &this->nnz, 1, MPI_INT, MPI_SUM, this->comm, &req); + this->numColLocal = 0; + this->colptrLocal = new int[size]; + this->rowindLocal = new int[nnzLocal]; + + MPI_Status req_status; + MPI_Wait(&req, &req_status); +} + +DistCCSMatrix::DistCCSMatrix(MPI_Comm comm_in, int nproc_data_in, int size_in) +{ + this->comm = comm_in; + this->nproc_data = nproc_data_in; + int nproc_data_range[3] = {0, this->nproc_data - 1, 1}; + // create processes group with data: this->group_data and associated communicator + MPI_Comm_group(this->comm, &this->group); + MPI_Group_range_incl(this->group, 1, &nproc_data_range, &this->group_data); + this->comm_data = MPI_COMM_NULL; + MPI_Comm_create(this->comm, this->group_data, &this->comm_data); + this->size = size_in; + this->nnz = 0; + this->nnzLocal = 0; + int myproc; + if (comm != MPI_COMM_NULL) + { + MPI_Comm_size(comm, &nprocs); + MPI_Comm_rank(comm, &myproc); + if (myproc < nproc_data - 1) + { + this->numColLocal = size / nproc_data; + this->firstCol = size / nproc_data * myproc; + this->colptrLocal = new int[this->numColLocal + 1]; + this->rowindLocal = nullptr; + } + else if (myproc == nproc_data - 1) + { + this->numColLocal = size - myproc * (size / nproc_data); + this->firstCol = size / nproc_data * myproc; + this->colptrLocal = new int[this->numColLocal + 1]; + this->rowindLocal = nullptr; + } + else + { + this->numColLocal = 0; + this->firstCol = size - 1; + this->colptrLocal = new int[this->numColLocal + 1]; + this->rowindLocal = nullptr; + } + } +} + +int DistCCSMatrix::globalCol(int localCol) +{ + return this->firstCol + localCol; +} + +// NOTE: the process id is 0-based +int DistCCSMatrix::localCol(int globalCol, int& mypcol) +{ + mypcol = int(globalCol / int(this->size / this->nproc_data)); + if (mypcol >= this->nproc_data) + mypcol = this->nproc_data - 1; + + return mypcol > 0 ? globalCol - (this->size / this->nproc_data) * mypcol : globalCol; +} + +void DistCCSMatrix::setnnz(int nnzLocal_in) +{ + if (this->comm_data != MPI_COMM_NULL) + { + MPI_Allreduce(&nnzLocal_in, &this->nnz, 1, MPI_INT, MPI_SUM, this->comm_data); + this->nnzLocal = nnzLocal_in; + this->rowindLocal = new int[nnzLocal]; + this->colptrLocal[this->numColLocal] = nnzLocal_in + 1; + } +} + +DistCCSMatrix::~DistCCSMatrix() +{ + delete[] colptrLocal; + delete[] rowindLocal; +} +} // namespace pexsi +#endif \ No newline at end of file diff --git a/source/module_hsolver/module_pexsi/dist_ccs_matrix.h b/source/module_hsolver/module_pexsi/dist_ccs_matrix.h new file mode 100644 index 0000000000..a63a0dc16c --- /dev/null +++ b/source/module_hsolver/module_pexsi/dist_ccs_matrix.h @@ -0,0 +1,95 @@ +#ifndef DISTCCSMATRIX_H +#define DISTCCSMATRIX_H + +#include +// Distributed Compressed Column Storage Matrix format +// used for PEXSI +namespace pexsi +{ +class DistCCSMatrix +{ + + public: + DistCCSMatrix(); + DistCCSMatrix(MPI_Comm comm); + DistCCSMatrix(int size, int nnzLocal); + DistCCSMatrix(MPI_Comm comm, int size, int nnzLocal); + DistCCSMatrix(MPI_Comm comm, int size, int nnzLocal, double* valLocal, int* index); + + int globalCol(int localCol); + int localCol(int globalCol, int& mypcol); + void setnnz(int nnzLocal); + + const MPI_Comm get_comm() const + { + return comm; + }; + const MPI_Group get_group() const + { + return group; + }; + const MPI_Group get_group_data() const + { + return group_data; + }; + const int get_size() const + { + return size; + }; + const int get_nnz() const + { + return nnz; + }; + const int get_nnzlocal() const + { + return nnzLocal; + }; + const int get_numcol_local() const + { + return numColLocal; + }; + int* get_colptr_local() const + { + return colptrLocal; + }; + int* get_rowind_local() const + { + return rowindLocal; + }; + + ~DistCCSMatrix(); + + private: + // MPI communicator + MPI_Comm comm; + MPI_Group group; + + // total number of processes and the processes with data in + int nprocs; + int nproc_data; + MPI_Group group_data; + MPI_Comm comm_data; + + // Matrix size + int size; + + // Number of non-zero values in the matrix + int nnz; + + // Number of non-zero values in the matrix of the local process + int nnzLocal; + + // number of columns in current process + int numColLocal; + + // the first column index in current process + int firstCol; + + // Array stores the indices to the nonzero row indices in rowptrLocal and nzvalLocal + int* colptrLocal; + int* rowindLocal; + + // friend class DistMatrixTransformer; +}; +} // namespace pexsi +#endif // DISTCCSMATRIX_H diff --git a/source/module_hsolver/module_pexsi/dist_matrix_transformer.cpp b/source/module_hsolver/module_pexsi/dist_matrix_transformer.cpp new file mode 100644 index 0000000000..313a840e68 --- /dev/null +++ b/source/module_hsolver/module_pexsi/dist_matrix_transformer.cpp @@ -0,0 +1,765 @@ +#ifdef __PEXSI +#include "dist_matrix_transformer.h" + +#include + +#include +#include +#include +#include +#include +#include + +#include "dist_bcd_matrix.h" +#include "dist_ccs_matrix.h" + +namespace pexsi +{ +// find the minimum index, the return value will be a non-negtive value index value if it is found, otherwise will be a +// negtive value the size_process and displacement_process array will be changed after the index is found isFirst: +// wether this function is called for the first time for a index array; nprocs: total number of processes size_process: +// the number of indices in each process displacement_process: the start position in each process index: the array +// contains the indices +inline int DistMatrixTransformer::MinimumIndexPosition(const bool isFirst, + const int nprocs, + int* size_process, + int* displacement_process, + const int* index) +{ + // usually the minimum index is continuous, so it will be a good idea to + // check the one next to the previous index first. + static int pre_position; // previous position in index array of minimum index, + static int pre_process; // the process contains previous index + + int minimum_index + = INT_MAX; // the minimum index, initial value is a large number which is larger than any other index; + int minimum_position = -1; + int minimum_process = -1; + + if (isFirst) + { + for (int i = 0; i < nprocs; ++i) + { + if (size_process[i] > 0) + { + if (minimum_index > index[displacement_process[i]]) // find a smaller index + { + minimum_position = displacement_process[i]; + minimum_index = index[minimum_position]; + minimum_process = i; + } + } + } + if (minimum_process >= 0) // find it! + { + ++displacement_process[minimum_process]; + --size_process[minimum_process]; + } + pre_position = minimum_position; + pre_process = minimum_process; + return minimum_position; + } + else + { + // check the next one of pre_position + if (size_process[pre_process] > 0 && // the previous process still has elements + index[pre_position + 1] == index[pre_position] + 1) // find it! + { + ++displacement_process[pre_process]; + --size_process[pre_process]; + ++pre_position; // new pre_position is the next one + // new pre_process keeps the same + return pre_position; // current position is the new pre_position + } + + // if the next one of pre_position is not the minimum one + for (int i = 0; i < nprocs; ++i) + { + if (size_process[i] > 0) + { + if (minimum_index > index[displacement_process[i]]) + { + minimum_position = displacement_process[i]; + minimum_index = index[minimum_position]; + minimum_process = i; + } + } + } + if (minimum_process >= 0) // find it! + { + ++displacement_process[minimum_process]; + --size_process[minimum_process]; + } + pre_position = minimum_position; + pre_process = minimum_process; + return minimum_position; + } +} + +inline void DistMatrixTransformer::buildCCSParameter(const int size, + const int nprocs, + std::vector size_process, + std::vector displacement_process, + const int* position_index, + DistCCSMatrix& DST_Matrix, + int* buffer2ccsIndex) +{ + // find the minimum one from left buffer index + if (DST_Matrix.get_nnzlocal() <= 0) + return; + + int pre_col = -1; + int nnz_now = 0; + int p_mini; + p_mini = MinimumIndexPosition(true, nprocs, &size_process[0], &displacement_process[0], position_index); + while (p_mini >= 0) + { + int index_mini = position_index[p_mini]; + int col_mini = index_mini / DST_Matrix.get_size(); //-DST_Matrix.firstCol; + int row_mini = index_mini % DST_Matrix.get_size(); + if (col_mini > pre_col) // a new column starts, column pointer is a 1-based array + { + pre_col = col_mini; + DST_Matrix.get_colptr_local()[col_mini] = nnz_now + 1; + } + DST_Matrix.get_rowind_local()[nnz_now] = row_mini + 1; // setup row index array, which is also 1-based + // copy data from buffer to M, be careful M is a 0-based array + buffer2ccsIndex[nnz_now] = p_mini; + ++nnz_now; + p_mini = MinimumIndexPosition(false, nprocs, &size_process[0], &displacement_process[0], position_index); + } + // The last element of colptrLocal is nnzLocal+1 + DST_Matrix.get_colptr_local()[DST_Matrix.get_numcol_local()] = nnz_now + 1; +} + +inline void DistMatrixTransformer::buffer2CCSvalue(int nnzLocal, + int* buffer2ccsIndex, + double* buffer, + double* nzvalLocal) +{ + for (int i = 0; i < nnzLocal; ++i) + { + nzvalLocal[i] = buffer[buffer2ccsIndex[i]]; + } +} +inline void DistMatrixTransformer::countMatrixDistribution(int N, double* A, std::map& P) +{ + for (int i = 0; i < N; ++i) + { + int key; + if (fabs(A[i] < 1e-31)) + key = -100; + else + key = floor(log10(fabs(A[i]))); + ++P[key]; + } +} + +// find out the index of non-zero elements +inline int DistMatrixTransformer::getNonZeroIndex(char layout, + const int nrow, + const int ncol, + double* H_2d, + double* S_2d, + const double ZERO_Limit, + int& nnz, + std::vector& rowidx, + std::vector& colidx) +{ + int idx = 0; + nnz = 0; + colidx.clear(); + rowidx.clear(); + if (layout == 'c') + { + for (int i = 0; i < ncol; ++i) + { + for (int j = 0; j < nrow; ++j) + { + idx = i * nrow + j; + if (fabs(H_2d[idx]) > ZERO_Limit || fabs(S_2d[idx]) > ZERO_Limit) + { + ++nnz; + colidx.push_back(i); + rowidx.push_back(j); + } + } + } + } + else if (layout == 'r') + { + for (int i = 0; i < ncol; ++i) + { + for (int j = 0; j < nrow; ++j) + { + idx = j * ncol + i; + if (fabs(H_2d[idx]) > ZERO_Limit || fabs(S_2d[idx]) > ZERO_Limit) + { + ++nnz; + colidx.push_back(i); + rowidx.push_back(j); + } + } + } + } + else + { + return 1; + } + return 0; +} + +int DistMatrixTransformer::buildTransformParameter(DistBCDMatrix& SRC_Matrix, + DistCCSMatrix& DST_Matrix, + const int NPROC_TRANS, + MPI_Group& GROUP_TRANS, + MPI_Comm& COMM_TRANS, + const int nnz, + std::vector& rowidx, + std::vector& colidx, + int& sender_size, + std::vector& sender_size_process, + std::vector& sender_displacement_process, + int& receiver_size, + std::vector& receiver_size_process, + std::vector& receiver_displacement_process, + std::vector& buffer2ccsIndex) +{ + int myproc; + MPI_Comm_rank(MPI_COMM_WORLD, &myproc); + sender_size = nnz; + std::fill(sender_size_process.begin(), sender_size_process.end(), 0); + // create process id map from group_data to group_trans + int nproc_data; + std::vector proc_map_data_trans; + if (myproc == 0) + { + MPI_Group_size(DST_Matrix.get_group_data(), &nproc_data); + MPI_Bcast(&nproc_data, 1, MPI_INT, 0, COMM_TRANS); + proc_map_data_trans.resize(nproc_data, 0); + for (int i = 0; i < nproc_data; ++i) + { + MPI_Group_translate_ranks(DST_Matrix.get_group_data(), 1, &i, GROUP_TRANS, &proc_map_data_trans[i]); + } + MPI_Bcast(&proc_map_data_trans[0], nproc_data, MPI_INT, 0, COMM_TRANS); + } + else + { + MPI_Bcast(&nproc_data, 1, MPI_INT, 0, COMM_TRANS); + proc_map_data_trans.resize(nproc_data, 0); + MPI_Bcast(&proc_map_data_trans[0], nproc_data, MPI_INT, 0, COMM_TRANS); + } + + for (int i = 0; i < nnz; ++i) + { + int l_col = colidx[i]; + int g_col = SRC_Matrix.globalCol(l_col); + int dst_process; + int dst_col = DST_Matrix.localCol(g_col, dst_process); + int dst_process_trans = proc_map_data_trans[dst_process]; + ++sender_size_process[dst_process_trans]; + } + // transfer sender index size to receiver index size + MPI_Alltoall(&sender_size_process[0], 1, MPI_INT, &receiver_size_process[0], 1, MPI_INT, COMM_TRANS); + // setup all2all parameters + sender_displacement_process[0] = 0; + for (int i = 1; i < NPROC_TRANS; ++i) + { + sender_displacement_process[i] = sender_displacement_process[i - 1] + sender_size_process[i - 1]; + } + + receiver_displacement_process[0] = 0; + receiver_size = receiver_size_process[0]; + for (int i = 1; i < NPROC_TRANS; ++i) + { + receiver_displacement_process[i] = receiver_displacement_process[i - 1] + receiver_size_process[i - 1]; + receiver_size += receiver_size_process[i]; + } + + // setup receiver index + // setup sender_index + std::vector sender_index(sender_size); + for (int i = 0; i < nnz; ++i) + { + int l_col = colidx[i]; + int g_col = SRC_Matrix.globalCol(l_col); + int dst_process; + int dst_col = DST_Matrix.localCol(g_col, dst_process); + int l_row = rowidx[i]; + int dst_row = SRC_Matrix.globalRow(l_row); + sender_index[i] = dst_col * DST_Matrix.get_size() + dst_row; + } + + // transfer index to receiver + std::vector receiver_index(receiver_size); + MPI_Alltoallv(&sender_index[0], + &sender_size_process[0], + &sender_displacement_process[0], + MPI_INT, + &receiver_index[0], + &receiver_size_process[0], + &receiver_displacement_process[0], + MPI_INT, + COMM_TRANS); + + // setup buffer2ccsIndex based on receiver_index + buffer2ccsIndex.resize(receiver_size); + DST_Matrix.setnnz(receiver_size); + buildCCSParameter(receiver_size, + NPROC_TRANS, + receiver_size_process, + receiver_displacement_process, + &receiver_index[0], + DST_Matrix, + &buffer2ccsIndex[0]); + return 0; +} + +int DistMatrixTransformer::newGroupCommTrans(DistBCDMatrix& SRC_Matrix, + DistCCSMatrix& DST_Matrix, + MPI_Group& GROUP_TRANS, + MPI_Comm& COMM_TRANS) +{ + // build transfortram communicator which contains both processes of BCD processors and + // CCS processors with nonzero elements + MPI_Group_union(DST_Matrix.get_group_data(), SRC_Matrix.get_group(), &GROUP_TRANS); + MPI_Comm_create(MPI_COMM_WORLD, GROUP_TRANS, &COMM_TRANS); + return 0; +} + +int DistMatrixTransformer::deleteGroupCommTrans(MPI_Group& GROUP_TRANS, MPI_Comm& COMM_TRANS) +{ + MPI_Group_free(&GROUP_TRANS); + if (COMM_TRANS != MPI_COMM_NULL) + { + MPI_Comm_free(&COMM_TRANS); + } + return 0; +} + +// transform two sparse matrices from block cyclic distribution (BCD) to Compressed Column Storage (CCS) distribution +// two destination matrices share the same non-zero elements positions +// if either of two elements in source matrices is non-zeros, the elements in the destination matrices are non-zero, +// even if one of them is acturely zero All matrices must have same MPI communicator +int DistMatrixTransformer::transformBCDtoCCS(DistBCDMatrix& SRC_Matrix, + double* H_2d, + double* S_2d, + const double ZERO_Limit, + DistCCSMatrix& DST_Matrix, + double*& H_ccs, + double*& S_ccs) +{ + MPI_Group GROUP_TRANS; + MPI_Comm COMM_TRANS = MPI_COMM_NULL; + newGroupCommTrans(SRC_Matrix, DST_Matrix, GROUP_TRANS, COMM_TRANS); + if (COMM_TRANS != MPI_COMM_NULL) + { + // set up sender and receiver= + int NPROC_TRANS; + MPI_Comm_size(COMM_TRANS, &NPROC_TRANS); + int sender_size; + std::vector sender_size_process(NPROC_TRANS); + std::vector sender_displacement_process(NPROC_TRANS); + int receiver_size; + std::vector receiver_size_process(NPROC_TRANS); + std::vector receiver_displacement_process(NPROC_TRANS); + + // find out the non-zeros elements' positions + std::vector rowidx; + std::vector colidx; + int nnz = 0; + if (SRC_Matrix.get_comm() != MPI_COMM_NULL) + { + getNonZeroIndex(SRC_Matrix.get_layout(), + SRC_Matrix.get_nrow(), + SRC_Matrix.get_ncol(), + H_2d, + S_2d, + ZERO_Limit, + nnz, + rowidx, + colidx); + } + // build all2all transformation parameters and the map index of receiver buffer + std::vector buffer2ccsIndex; + buildTransformParameter(SRC_Matrix, + DST_Matrix, + NPROC_TRANS, + GROUP_TRANS, + COMM_TRANS, + nnz, + rowidx, + colidx, + sender_size, + sender_size_process, + sender_displacement_process, + receiver_size, + receiver_size_process, + receiver_displacement_process, + buffer2ccsIndex); +// Do transformation + std::vector sender_buffer(sender_size); + std::vector receiver_buffer(receiver_size); + // put H to sender buffer + if (SRC_Matrix.get_layout() == 'R' || SRC_Matrix.get_layout() == 'r') + { + for (int i = 0; i < sender_size; ++i) + { + sender_buffer[i] = H_2d[rowidx[i] * SRC_Matrix.get_ncol() + colidx[i]]; + } + } + else + { + for (int i = 0; i < sender_size; ++i) + { + sender_buffer[i] = H_2d[colidx[i] * SRC_Matrix.get_nrow() + rowidx[i]]; + } + } + // do all2all transformation + MPI_Alltoallv(&sender_buffer[0], + &sender_size_process[0], + &sender_displacement_process[0], + MPI_DOUBLE, + &receiver_buffer[0], + &receiver_size_process[0], + &receiver_displacement_process[0], + MPI_DOUBLE, + COMM_TRANS); +// collect H from receiver buffer + delete[] H_ccs; + H_ccs = new double[receiver_size]; + buffer2CCSvalue(receiver_size, &buffer2ccsIndex[0], &receiver_buffer[0], H_ccs); + + // put S to sender buffer + if (SRC_Matrix.get_layout() == 'R' || SRC_Matrix.get_layout() == 'r') + { + for (int i = 0; i < sender_size; ++i) + { + sender_buffer[i] = S_2d[rowidx[i] * SRC_Matrix.get_ncol() + colidx[i]]; + } + } + else + { + for (int i = 0; i < sender_size; ++i) + { + sender_buffer[i] = S_2d[colidx[i] * SRC_Matrix.get_nrow() + rowidx[i]]; + } + } + // do all2all transformation + MPI_Alltoallv(&sender_buffer[0], + &sender_size_process[0], + &sender_displacement_process[0], + MPI_DOUBLE, + &receiver_buffer[0], + &receiver_size_process[0], + &receiver_displacement_process[0], + MPI_DOUBLE, + COMM_TRANS); +// collect S from receiver buffer + delete[] S_ccs; + S_ccs = new double[receiver_size]; + buffer2CCSvalue(receiver_size, &buffer2ccsIndex[0], &receiver_buffer[0], S_ccs); + } + // clear and return + deleteGroupCommTrans(GROUP_TRANS, COMM_TRANS); + return 0; +} + +// transform two sparse matrices from Compressed Column Storage (CCS) to block cyclic distribution (BCD) distribution +// two source matrices share the same non-zero elements positions +int DistMatrixTransformer::transformCCStoBCD(DistCCSMatrix& SRC_Matrix, + double* DMnzvalLocal, + double* EDMnzvalLocal, + DistBCDMatrix& DST_Matrix, + double* DM, + double* EDM) +{ + int myproc; + MPI_Comm_rank(MPI_COMM_WORLD, &myproc); + MPI_Group GROUP_TRANS; + MPI_Comm COMM_TRANS = MPI_COMM_NULL; + newGroupCommTrans(DST_Matrix, SRC_Matrix, GROUP_TRANS, COMM_TRANS); + if (COMM_TRANS != MPI_COMM_NULL) + { + // init DM and EDM with 0 + for (int i = 0; i < DST_Matrix.get_nrow() * DST_Matrix.get_ncol(); ++i) + { + DM[i] = 0; + EDM[i] = 0; + } + // setup number of local elements to be transfered to each remote processes + int NPROC_TRANS; + MPI_Comm_size(COMM_TRANS, &NPROC_TRANS); + int sender_size_process[NPROC_TRANS]; + int sender_displacement_process[NPROC_TRANS]; + int receiver_size_process[NPROC_TRANS]; + int receiver_displacement_process[NPROC_TRANS]; + int nproc_bcd; + std::vector proc_map_bcd_trans; + int myproc_trans; + MPI_Comm_rank(COMM_TRANS, &myproc_trans); + if (myproc_trans == 0) + { + MPI_Group_size(DST_Matrix.get_group(), &nproc_bcd); + MPI_Bcast(&nproc_bcd, 1, MPI_INT, 0, COMM_TRANS); + proc_map_bcd_trans.resize(nproc_bcd, 0); + for (int i = 0; i < nproc_bcd; ++i) + { + MPI_Group_translate_ranks(DST_Matrix.get_group(), 1, &i, GROUP_TRANS, &proc_map_bcd_trans[i]); + } + MPI_Bcast(&proc_map_bcd_trans[0], nproc_bcd, MPI_INT, 0, COMM_TRANS); + } + else + { + MPI_Bcast(&nproc_bcd, 1, MPI_INT, 0, COMM_TRANS); + proc_map_bcd_trans.resize(nproc_bcd, 0); + MPI_Bcast(&proc_map_bcd_trans[0], nproc_bcd, MPI_INT, 0, COMM_TRANS); + } + // setup sender_size_process + // std::fill(sender_size_process.begin(), sender_size_process.end(), 0); + for (int i = 0; i < NPROC_TRANS; ++i) + sender_size_process[i] = 0; + for (int icol = 0; icol < SRC_Matrix.get_numcol_local(); ++icol) + { + int g_col = SRC_Matrix.globalCol(icol); + int recv_pcol_bcd; + int recv_col = DST_Matrix.localCol(g_col, recv_pcol_bcd); + + for (int rowidx = SRC_Matrix.get_colptr_local()[icol] - 1; rowidx < SRC_Matrix.get_colptr_local()[icol + 1] - 1; ++rowidx) + { + int g_row = SRC_Matrix.get_rowind_local()[rowidx] - 1; + int recv_prow_bcd; + int recv_row = DST_Matrix.localRow(g_row, recv_prow_bcd); + int recv_proc_bcd = DST_Matrix.pnum(recv_prow_bcd, recv_pcol_bcd); + int recv_proc = proc_map_bcd_trans[recv_proc_bcd]; + ++sender_size_process[recv_proc]; + } + // log<<"\n"; + } + // setup receiver_size_process + // std::fill(receiver_size_process.begin(), receiver_size_process.end(), 0); + for (int i = 0; i < NPROC_TRANS; ++i) + receiver_size_process[i] = 0; + MPI_Alltoall(&sender_size_process[0], 1, MPI_INT, &receiver_size_process[0], 1, MPI_INT, COMM_TRANS); + // setup sender_displacement and receiver_displacement + sender_displacement_process[0] = 0; + receiver_displacement_process[0] = 0; + int receiver_size = receiver_size_process[0]; + for (int i = 1; i < NPROC_TRANS; ++i) + { + sender_displacement_process[i] = sender_displacement_process[i - 1] + sender_size_process[i - 1]; + receiver_displacement_process[i] = receiver_displacement_process[i - 1] + receiver_size_process[i - 1]; + receiver_size += receiver_size_process[i]; + } + + // setup up sender index and receiver index + int sender_size = SRC_Matrix.get_nnzlocal(); + int* sender_index; + double* sender_buffer; + int* dst_index; + int* receiver_index; + double* receiver_buffer; + + if (sender_size > 0) + { + sender_index = new int[sender_size]; + for (int i = 0; i < sender_size; ++i) + { + sender_index[i] = -1; + } + sender_buffer = new double[sender_size]; + dst_index = new int[2 * sender_size]; + for (int i = 0; i < 2 * sender_size; ++i) + { + dst_index[i] = -1; + } + } + else + { + sender_index = new int[1]; + sender_index[0] = -1; + sender_buffer = new double[1]; + dst_index = new int[2]; + dst_index[0] = -1; + dst_index[1] = -1; + } + + if (receiver_size > 0) + { + receiver_index = new int[2 * receiver_size]; + receiver_buffer = new double[receiver_size]; + for (int i = 0; i < 2 * receiver_size; ++i) + { + receiver_index[i] = -1; + } + for (int i = 0; i < receiver_size; ++i) + { + receiver_buffer[i] = -1; + } + } + else + { + receiver_index = new int[2]; + receiver_buffer = new double[1]; + receiver_index[0] = -1; + receiver_index[1] = -1; + receiver_buffer[0] = -1; + } + + // pointer to the first empty slot of each process + // std::vector p(sender_displacement_process); + int p[NPROC_TRANS]; + for (int i = 0; i < NPROC_TRANS; ++i) + { + p[i] = sender_displacement_process[i]; + } + + int idx = 0; + + for (int icol = 0; icol < SRC_Matrix.get_numcol_local(); ++icol) + { + int g_col = SRC_Matrix.globalCol(icol); + int recv_pcol_bcd; + int recv_col = DST_Matrix.localCol(g_col, recv_pcol_bcd); + for (int rowidx = SRC_Matrix.get_colptr_local()[icol] - 1; rowidx < SRC_Matrix.get_colptr_local()[icol + 1] - 1; ++rowidx) + { + int g_row = SRC_Matrix.get_rowind_local()[rowidx] - 1; + int recv_prow_bcd; + int recv_row = DST_Matrix.localRow(g_row, recv_prow_bcd); + + int recv_proc_bcd = DST_Matrix.pnum(recv_prow_bcd, recv_pcol_bcd); + + int recv_proc = proc_map_bcd_trans[recv_proc_bcd]; + + sender_index[p[recv_proc]] = idx; + + dst_index[p[recv_proc] * 2] = recv_row; + dst_index[p[recv_proc] * 2 + 1] = recv_col; + ++p[recv_proc]; + ++idx; + } + } + + for (int i = 0; i < NPROC_TRANS; ++i) + { + sender_size_process[i] *= 2; + sender_displacement_process[i] *= 2; + receiver_size_process[i] *= 2; + receiver_displacement_process[i] *= 2; + } + + MPI_Alltoallv(&dst_index[0], + &sender_size_process[0], + &sender_displacement_process[0], + MPI_INT, + &receiver_index[0], + &receiver_size_process[0], + &receiver_displacement_process[0], + MPI_INT, + COMM_TRANS); + + // reset size and displacement for transfering matrix value by alltoall + for (int i = 0; i < NPROC_TRANS; ++i) + { + sender_size_process[i] /= 2; + sender_displacement_process[i] /= 2; + receiver_size_process[i] /= 2; + receiver_displacement_process[i] /= 2; + } + + // transfer DM + // set up DM sender buffer + for (int i = 0; i < sender_size; ++i) + { + sender_buffer[i] = DMnzvalLocal[sender_index[i]]; + } + + // transfer sender buffer to receiver buffer + MPI_Alltoallv(&sender_buffer[0], + &sender_size_process[0], + &sender_displacement_process[0], + MPI_DOUBLE, + &receiver_buffer[0], + &receiver_size_process[0], + &receiver_displacement_process[0], + MPI_DOUBLE, + COMM_TRANS); + + // transform receiver_buffer to DM + if (DST_Matrix.get_layout() == 'R' || DST_Matrix.get_layout() == 'r') + { + int DST_Matrix_elem = DST_Matrix.get_nrow() * DST_Matrix.get_ncol(); + for (int i = 0; i < receiver_size; ++i) + { + int ix = receiver_index[2 * i]; + int iy = receiver_index[2 * i + 1]; + int idx = ix * DST_Matrix.get_ncol() + iy; + DM[idx] = receiver_buffer[i]; + } + } + else + { + int DST_Matrix_elem = DST_Matrix.get_nrow() * DST_Matrix.get_ncol(); + for (int i = 0; i < receiver_size; ++i) + { + int ix = receiver_index[2 * i]; + int iy = receiver_index[2 * i + 1]; + int idx = iy * DST_Matrix.get_nrow() + ix; + DM[idx] = receiver_buffer[i]; + } + } + + // setup up sender buffer of EDM + for (int i = 0; i < sender_size; ++i) + { + sender_buffer[i] = EDMnzvalLocal[sender_index[i]]; + } + + // transfer sender buffer to receiver buffer + MPI_Alltoallv(&sender_buffer[0], + &sender_size_process[0], + &sender_displacement_process[0], + MPI_DOUBLE, + &receiver_buffer[0], + &receiver_size_process[0], + &receiver_displacement_process[0], + MPI_DOUBLE, + COMM_TRANS); + + // transform receiver_buffer to EDM + if (DST_Matrix.get_layout() == 'R' || DST_Matrix.get_layout() == 'r') + { + int DST_Matrix_elem = DST_Matrix.get_nrow() * DST_Matrix.get_ncol(); + for (int i = 0; i < receiver_size; ++i) + { + int ix = receiver_index[2 * i]; + int iy = receiver_index[2 * i + 1]; + int idx = ix * DST_Matrix.get_ncol() + iy; + EDM[idx] = receiver_buffer[i]; + } + } + else + { + int DST_Matrix_elem = DST_Matrix.get_nrow() * DST_Matrix.get_ncol(); + for (int i = 0; i < receiver_size; ++i) + { + int ix = receiver_index[2 * i]; + int iy = receiver_index[2 * i + 1]; + int idx = iy * DST_Matrix.get_nrow() + ix; + EDM[idx] = receiver_buffer[i]; + } + } + + delete[] sender_index; + delete[] sender_buffer; + delete[] dst_index; + delete[] receiver_index; + delete[] receiver_buffer; + + } + deleteGroupCommTrans(GROUP_TRANS, COMM_TRANS); + return 0; +} + +} // namespace pexsi +#endif \ No newline at end of file diff --git a/source/module_hsolver/module_pexsi/dist_matrix_transformer.h b/source/module_hsolver/module_pexsi/dist_matrix_transformer.h new file mode 100644 index 0000000000..672b22f4f3 --- /dev/null +++ b/source/module_hsolver/module_pexsi/dist_matrix_transformer.h @@ -0,0 +1,91 @@ +#ifndef DISTMATRIXTRANSFORMER_H +#define DISTMATRIXTRANSFORMER_H + +#include +#include +#include +// transform a sparse matrix from block cyclic distribution (BCD) to Compressed Column Storage (CCS) distribution +// they should have same MPI communicator +// The local matrix of BCD is column-major order +// int transformBCDtoCCS(DistBCDMatrix &SRC_Matrix, double* H_2d, const double ZERO_Limit, +// DistCCSMatrix &DST_Matrix, double*& H_ccs); + +// transform two sparse matrices from block cyclic distribution (BCD) to Compressed Column Storage (CCS) distribution +// two destination matrices share the same non-zero elements positions +// if either of two elements in source matrices is non-zeros, the elements in the destination matrices are non-zero, +// even if one of them is acturely zero All matrices must have same MPI communicator +namespace pexsi +{ +class DistBCDMatrix; +class DistCCSMatrix; + +namespace DistMatrixTransformer +{ +int MinimumIndexPosition(const bool isFirst, + const int nprocs, + int* size_process, + int* displacement_process, + const int* index); + +void buildCCSParameter(const int size, + const int nprocs, + std::vector size_process, + std::vector displacement_process, + const int* position_index, + DistCCSMatrix& DST_Matrix, + int* buffer2ccsIndex); + +void buffer2CCSvalue(int nnzLocal, int* buffer2ccsIndex, double* buffer, double* nzvalLocal); + +void countMatrixDistribution(int N, double* A, std::map& P); + +int getNonZeroIndex(char layout, + const int nrow, + const int ncol, + double* H_2d, + double* S_2d, + const double ZERO_Limit, + int& nnz, + std::vector& rowidx, + std::vector& colidx); + +int buildTransformParameter(DistBCDMatrix& SRC_Matrix, + DistCCSMatrix& DST_Matrix, + const int NPROC_TRANS, + MPI_Group& GROUP_TRANS, + MPI_Comm& COMM_TRANS, + const int nnz, + std::vector& rowidx, + std::vector& colidx, + int& sender_size, + std::vector& sender_size_process, + std::vector& sender_displacement_process, + int& receiver_size, + std::vector& receiver_size_process, + std::vector& receiver_displacement_process, + std::vector& buffer2ccsIndex); + +int newGroupCommTrans(DistBCDMatrix& SRC_Matrix, + DistCCSMatrix& DST_Matrix, + MPI_Group& GROUP_TRANS, + MPI_Comm& COMM_TRANS); + +int deleteGroupCommTrans(MPI_Group& GROUP_TRANS, MPI_Comm& COMM_TRANS); + +int transformBCDtoCCS(DistBCDMatrix& SRC_Matrix, + double* H_2d, + double* S_2d, + const double ZERO_Limit, + DistCCSMatrix& DST_Matrix, + double*& H_ccs, + double*& S_ccs); + +int transformCCStoBCD(DistCCSMatrix& SRC_Matrix, + double* DMnzvalLocal, + double* ENDnzvalLocal, + DistBCDMatrix& DST_Matrix, + double* DM_2d, + double* ED_2d); +}; // namespace DistMatrixTransformer +} // namespace pexsi +#endif // DISTMATRIXTRANSFORMER_H \ No newline at end of file diff --git a/source/module_hsolver/module_pexsi/pexsi_solver.cpp b/source/module_hsolver/module_pexsi/pexsi_solver.cpp new file mode 100644 index 0000000000..7a71e6ca01 --- /dev/null +++ b/source/module_hsolver/module_pexsi/pexsi_solver.cpp @@ -0,0 +1,121 @@ +#include "module_base/parallel_global.h" +#ifdef __PEXSI +#include "pexsi_solver.h" + +#include +#include +#include + +#include "module_base/global_variable.h" +#include "simple_pexsi.h" + +extern MPI_Comm DIAG_WORLD; +extern MPI_Comm GRID_WORLD; +namespace pexsi +{ + +int PEXSI_Solver::pexsi_npole = 0; +bool PEXSI_Solver::pexsi_inertia = 0; +int PEXSI_Solver::pexsi_nmax = 0; +// int PEXSI_Solver::pexsi_symbolic = 0; +bool PEXSI_Solver::pexsi_comm = 0; +bool PEXSI_Solver::pexsi_storage = 0; +int PEXSI_Solver::pexsi_ordering = 0; +int PEXSI_Solver::pexsi_row_ordering = 0; +int PEXSI_Solver::pexsi_nproc = 0; +bool PEXSI_Solver::pexsi_symm = 0; +bool PEXSI_Solver::pexsi_trans = 0; +int PEXSI_Solver::pexsi_method = 0; +int PEXSI_Solver::pexsi_nproc_pole = 0; +// double PEXSI_Solver::pexsi_spin = 2; +double PEXSI_Solver::pexsi_temp = 0.0; +double PEXSI_Solver::pexsi_gap = 0.0; +double PEXSI_Solver::pexsi_delta_e = 0.0; +double PEXSI_Solver::pexsi_mu_lower = 0.0; +double PEXSI_Solver::pexsi_mu_upper = 0.0; +double PEXSI_Solver::pexsi_mu = 0.0; +double PEXSI_Solver::pexsi_mu_thr = 0.0; +double PEXSI_Solver::pexsi_mu_expand = 0.0; +double PEXSI_Solver::pexsi_mu_guard = 0.0; +double PEXSI_Solver::pexsi_elec_thr = 0.0; +double PEXSI_Solver::pexsi_zero_thr = 0.0; + +void PEXSI_Solver::prepare(const int blacs_text, + const int nb, + const int nrow, + const int ncol, + const double* h, + const double* s, + double*& _DM, + double*& _EDM) +{ + this->blacs_text = blacs_text; + this->nb = nb; + this->nrow = nrow; + this->ncol = ncol; + this->h = const_cast(h); + this->s = const_cast(s); + this->DM = _DM; + this->EDM = _EDM; + this->totalEnergyH = 0.0; + this->totalEnergyS = 0.0; + this->totalFreeEnergy = 0.0; +} + +int PEXSI_Solver::solve(double mu0) +{ + MPI_Group grid_group; + int myid, grid_np; + MPI_Group world_group; + MPI_Comm_rank(DIAG_WORLD, &myid); + MPI_Comm_size(DIAG_WORLD, &grid_np); + MPI_Comm_group(DIAG_WORLD, &world_group); + + int grid_proc_range[3]={0, (GlobalV::NPROC/grid_np)*grid_np-1, GlobalV::NPROC/grid_np}; + MPI_Group_range_incl(world_group, 1, &grid_proc_range, &grid_group); + + simplePEXSI(DIAG_WORLD, + DIAG_WORLD, + grid_group, + this->blacs_text, + GlobalV::NLOCAL, + this->nb, + this->nrow, + this->ncol, + 'c', + this->h, + this->s, + GlobalV::nelec, + "PEXSIOPTION", + this->DM, + this->EDM, + this->totalEnergyH, + this->totalEnergyS, + this->totalFreeEnergy, + mu, + mu0); + return 0; +} + +const double PEXSI_Solver::get_totalFreeEnergy() const +{ + return totalFreeEnergy; +} + +const double PEXSI_Solver::get_totalEnergyH() const +{ + return totalEnergyH; +} + +const double PEXSI_Solver::get_totalEnergyS() const +{ + return totalEnergyS; +} + +const double PEXSI_Solver::get_mu() const +{ + return mu; +} + +} // namespace pexsi +#endif \ No newline at end of file diff --git a/source/module_hsolver/module_pexsi/pexsi_solver.h b/source/module_hsolver/module_pexsi/pexsi_solver.h new file mode 100644 index 0000000000..b041d13656 --- /dev/null +++ b/source/module_hsolver/module_pexsi/pexsi_solver.h @@ -0,0 +1,143 @@ +#ifndef PEXSI_Solver_H +#define PEXSI_Solver_H + +#include + +namespace pexsi +{ +class PEXSI_Solver +{ + public: + void prepare(const int blacs_text, + const int nb, + const int nrow, + const int ncol, + const double* h, + const double* s, + double*& DM, + double*& EDM); + int solve(double mu0); + const double get_totalFreeEnergy() const; + const double get_totalEnergyH() const; + const double get_totalEnergyS() const; + const double get_mu() const; + + //========================================================== + // PEXSI related variables + //========================================================== + /** + * @brief Number of terms in the pole expansion. + */ + static int pexsi_npole; + /** + * @brief Whether inertia counting is used at the very beginning. + */ + static bool pexsi_inertia; + /** + * @brief Maximum number of PEXSI iterations after each inertia counting procedure. + */ + static int pexsi_nmax; + /** + * @brief Whether to construct PSelInv communication pattern. + */ + static bool pexsi_comm; + /** + * @brief Whether to use symmetric storage space used by the Selected Inversion algorithm for symmetric matrices. + */ + static bool pexsi_storage; + /** + * @brief Ordering strategy for factorization and selected inversion. + */ + static int pexsi_ordering; + /** + * @brief row permutation strategy for factorization and selected inversion. + */ + static int pexsi_row_ordering; + /** + * @brief Number of processors for PARMETIS/PT-SCOTCH. Only used if the ordering == 0. + */ + static int pexsi_nproc; + /** + * @brief Matrix structure. + * - = 0 : Unsymmetric matrix + * - = 1 : Symmetric matrix (default). + */ + static bool pexsi_symm; + /** + * @brief Transpose. + * - = 0 : Factor non transposed matrix (default). + * - = 1 : Factor transposed matrix. + */ + static bool pexsi_trans; + /** + * @brief The pole expansion method to be used. + * - = 1 : Cauchy Contour Integral method used. + * - = 2 : Moussa optimized method. + */ + static int pexsi_method; + /** + * @brief The point parallelizaion of PEXSI. + * - = 2 : Recommend two points parallelization + */ + static int pexsi_nproc_pole; + /** + * @brief Temperature, in the same unit as H + */ + static double pexsi_temp; + /** + * @brief Spectral gap. **Note** This can be set to be 0 in most cases. + */ + static double pexsi_gap; + /** + * @brief An upper bound for the spectral radius of \f$S^{-1} H\f$. + */ + static double pexsi_delta_e; + /** + * @brief Initial guess of lower bound for mu. + */ + static double pexsi_mu_lower; + /** + * @brief Initial guess of upper bound for mu. + */ + static double pexsi_mu_upper; + /** + * @brief Initial guess for mu (for the solver) (AG) + */ + static double pexsi_mu; + /** + * @brief Stopping criterion in terms of the chemical potential for the inertia counting procedure. + */ + static double pexsi_mu_thr; + /** + * @brief If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion. + */ + static double pexsi_mu_expand; + /** + * @brief Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure. + */ + static double pexsi_mu_guard; + /** + * @brief Stopping criterion of the %PEXSI iteration in terms of the number of electrons compared to numElectronExact. + */ + static double pexsi_elec_thr; + /** + * @brief If the absolute value of CCS matrix element is less than this value, it will be considered as zero. + */ + static double pexsi_zero_thr; + + private: + int blacs_text; + int nb; + int nrow; + int ncol; + double* h; + double* s; + double* DM; + double* EDM; + double totalEnergyH; + double totalEnergyS; + double totalFreeEnergy; + double mu; +}; +} // namespace pexsi +#endif // PEXSI_Solver_H \ No newline at end of file diff --git a/source/module_hsolver/module_pexsi/simple_pexsi.cpp b/source/module_hsolver/module_pexsi/simple_pexsi.cpp new file mode 100644 index 0000000000..075c803182 --- /dev/null +++ b/source/module_hsolver/module_pexsi/simple_pexsi.cpp @@ -0,0 +1,365 @@ +// use PEXSI to solve a Kohn-Sham equation +// the H and S matrices are given by 2D block cyclic distribution +// the Density Matrix and Energy Density Matrix calculated by PEXSI are transformed to 2D block cyclic distribution +// #include "mpi.h" +#ifdef __PEXSI +#include + +#include +#include +#include +#include +#include +#include + +#include "c_pexsi_interface.h" +#include "dist_bcd_matrix.h" +#include "dist_ccs_matrix.h" +#include "dist_matrix_transformer.h" +#include "module_base/lapack_connector.h" +#include "module_base/timer.h" +#include "module_base/tool_quit.h" +#include "module_base/global_variable.h" +#include "module_hsolver/diago_pexsi.h" + +namespace pexsi +{ +inline void strtolower(char* sa, char* sb) +{ + char c; + int len = strlen(sa); + for (int i = 0; i < len; i++) + { + c = sa[i]; + sb[i] = tolower(c); + } + sb[len] = '\0'; +} + +inline void setDefaultOption(int* int_para, double* double_para) +{ + double_para[0] = 2; + double_para[2] = 0; + double_para[11] = DBL_MIN; + int_para[3] = 0; + int_para[6] = 1; + int_para[8] = 0; + int_para[9] = 0; + int_para[11] = 0; + int_para[12] = 0; + int_para[14] = 2; + int_para[15] = 1; +} + +int loadPEXSIOption(MPI_Comm comm, + const std::string PexsiOptionFile, + PPEXSIOptions& options, + int& numProcessPerPole, + double& ZERO_Limit) +{ + + // temp variable arrays read from conf file and will be bcast to all processors + + // parameter array of type int, + // 0: numPole + // 1: isInertiaCount + // 2: maxPEXSIIter + // 3: matrixType + // 4: isSymbolicFactorize + // 5: isConstructCommPattern + // 6: solver + // 7: symmetricStorage + // 8: ordering + // 9: rowOrdering + // 10: npSymbFact + // 11: symmetric + // 12: transpose + // 13: method + // 14: nPoints + // 15: verbosity + // 16: numProcessPerPole + int int_para[17]; + + // parameter array of type double + // 0: spin + // 1: temperature + // 2: gap + // 3: deltaE + // 4: muMin0 + // 5: muMax0 + // 6: mu0 + // 7: muInertiaTolerance + // 8: muInertiaExpansion + // 9: muPEXSISafeGuard + // 10: numElectronPEXSITolerance + // 11: ZERO_Limit + double double_para[12]; + + // read in PEXSI options from GlobalV + int_para[0] = pexsi::PEXSI_Solver::pexsi_npole; + int_para[1] = pexsi::PEXSI_Solver::pexsi_inertia; + int_para[2] = pexsi::PEXSI_Solver::pexsi_nmax; + int_para[3] = 0; + int_para[4] = 1; // pexsi::PEXSI_Solver::pexsi_symbolic; + int_para[5] = pexsi::PEXSI_Solver::pexsi_comm; + int_para[6] = 0; + int_para[7] = pexsi::PEXSI_Solver::pexsi_storage; + int_para[8] = pexsi::PEXSI_Solver::pexsi_ordering; + int_para[9] = pexsi::PEXSI_Solver::pexsi_row_ordering; + int_para[10] = pexsi::PEXSI_Solver::pexsi_nproc; + int_para[11] = pexsi::PEXSI_Solver::pexsi_symm; + int_para[12] = pexsi::PEXSI_Solver::pexsi_trans; + int_para[13] = pexsi::PEXSI_Solver::pexsi_method; + int_para[14] = 2; + int_para[15] = 0; + int_para[16] = pexsi::PEXSI_Solver::pexsi_nproc_pole; + + double_para[0] = GlobalV::NSPIN; // pexsi::PEXSI_Solver::pexsi_spin; + double_para[1] = pexsi::PEXSI_Solver::pexsi_temp; + double_para[2] = pexsi::PEXSI_Solver::pexsi_gap; + double_para[3] = pexsi::PEXSI_Solver::pexsi_delta_e; + double_para[4] = pexsi::PEXSI_Solver::pexsi_mu_lower; + double_para[5] = pexsi::PEXSI_Solver::pexsi_mu_upper; + double_para[6] = pexsi::PEXSI_Solver::pexsi_mu; + double_para[7] = pexsi::PEXSI_Solver::pexsi_mu_thr; + double_para[8] = pexsi::PEXSI_Solver::pexsi_mu_expand; + double_para[9] = pexsi::PEXSI_Solver::pexsi_mu_guard; + double_para[10] = pexsi::PEXSI_Solver::pexsi_elec_thr; + double_para[11] = pexsi::PEXSI_Solver::pexsi_zero_thr; + + options.numPole = int_para[0]; + options.isInertiaCount = int_para[1]; + options.maxPEXSIIter = int_para[2]; + options.matrixType = int_para[3]; + options.isSymbolicFactorize = int_para[4]; + options.isConstructCommPattern = int_para[5]; + options.solver = int_para[6]; + options.symmetricStorage = int_para[7]; + options.ordering = int_para[8]; + options.rowOrdering = int_para[9]; + options.npSymbFact = int_para[10]; + options.symmetric = int_para[11]; + options.transpose = int_para[12]; + options.method = int_para[13]; + options.nPoints = int_para[14]; + options.verbosity = int_para[15]; + numProcessPerPole = int_para[16]; + + options.spin = double_para[0]; + options.temperature = double_para[1]; + options.gap = double_para[2]; + options.deltaE = double_para[3]; + options.muMin0 = double_para[4]; + options.muMax0 = double_para[5]; + options.mu0 = double_para[6]; + options.muInertiaTolerance = double_para[7]; + options.muInertiaExpansion = double_para[8]; + options.muPEXSISafeGuard = double_para[9]; + options.numElectronPEXSITolerance = double_para[10]; + ZERO_Limit = double_para[11]; + + return 0; +} + +void splitNProc2NProwNPcol(const int NPROC, int& nprow, int& npcol) +{ + int integral_part = (int)sqrt(NPROC); + if (NPROC % integral_part == 0) + { + nprow = integral_part; + npcol = NPROC / integral_part; + } + else + { + int flag; + int i; + int low = pow(integral_part, 2); + int high = pow(integral_part + 1, 2); + if ((NPROC - low) >= (high - NPROC)) + { + flag = integral_part + 1; + } + else + { + flag = integral_part; + } + for (i = flag; i > 0; ++i) + { + if (NPROC % i == 0) + break; + } + nprow = i; + npcol = NPROC / i; + } +} + +int simplePEXSI(MPI_Comm comm_PEXSI, + MPI_Comm comm_2D, + MPI_Group group_2D, + const int blacs_ctxt, // communicator parameters + const int size, + const int nblk, + const int nrow, + const int ncol, + char layout, // matrix parameters + double* H, + double* S, // input matrices + const double numElectronExact, + const std::string PexsiOptionFile, // pexsi parameters file + double*& DM, + double*& EDM, // output matrices + double& totalEnergyH, + double& totalEnergyS, + double& totalFreeEnergy, // output energy + double& mu, + double mu0) +{ + + if (comm_2D == MPI_COMM_NULL && comm_PEXSI == MPI_COMM_NULL) + return 0; + int myid; + std::ofstream f_log; + if (comm_PEXSI != MPI_COMM_NULL) + { + MPI_Comm_rank(comm_PEXSI, &myid); + } + + // set up PEXSI parameter + PPEXSIOptions options; + PPEXSISetDefaultOptions(&options); + int numProcessPerPole; + double ZERO_Limit; + loadPEXSIOption(comm_PEXSI, PexsiOptionFile, options, numProcessPerPole, ZERO_Limit); + options.mu0 = mu0; + + ModuleBase::timer::tick("Diago_LCAO_Matrix", "setup_PEXSI_plan"); + PPEXSIPlan plan; + int info; + int outputFileIndex; + int pexsi_prow, pexsi_pcol; + ModuleBase::timer::tick("Diago_LCAO_Matrix", "splitNProc2NProwNPcol"); + splitNProc2NProwNPcol(numProcessPerPole, pexsi_prow, pexsi_pcol); + ModuleBase::timer::tick("Diago_LCAO_Matrix", "splitNProc2NProwNPcol"); + + outputFileIndex = -1; + ModuleBase::timer::tick("Diago_LCAO_Matrix", "PEXSIPlanInit"); + if (comm_PEXSI != MPI_COMM_NULL) + { + plan = PPEXSIPlanInitialize(comm_PEXSI, pexsi_prow, pexsi_pcol, outputFileIndex, &info); + } + ModuleBase::timer::tick("Diago_LCAO_Matrix", "PEXSIPlanInit"); + + ModuleBase::timer::tick("Diago_LCAO_Matrix", "setup_PEXSI_plan"); + + // create compressed column storage distribution matrix parameter + // LiuXh modify 2021-03-30, add DONE(ofs_running,"xx") for test + // DONE(ofs_running,"create compressed column storage distribution matrix parameter, begin"); + DistCCSMatrix DST_Matrix(comm_PEXSI, numProcessPerPole, size); + // LiuXh modify 2021-03-30, add DONE(ofs_running,"xx") for test + // DONE(ofs_running,"create compressed column storage distribution matrix parameter, finish"); + + + // create block cyclic distribution matrix parameter + DistBCDMatrix SRC_Matrix(comm_2D, group_2D, blacs_ctxt, size, nblk, nrow, ncol, layout); + // LiuXh modify 2021-03-30, add DONE(ofs_running,"xx") for test + // DONE(ofs_running,"create block cyclic distribution matrix parameter, finish"); + double* HnzvalLocal = nullptr; + double* SnzvalLocal = nullptr; + double* DMnzvalLocal = nullptr; + double* EDMnzvalLocal = nullptr; + double* FDMnzvalLocal = nullptr; + // transform H and S from 2D block cyclic distribution to compressed column sparse matrix + // LiuXh modify 2021-03-30, add DONE(ofs_running,"xx") for test + DistMatrixTransformer::transformBCDtoCCS(SRC_Matrix, H, S, ZERO_Limit, DST_Matrix, HnzvalLocal, SnzvalLocal); + // MPI_Barrier(MPI_COMM_WORLD); + // LiuXh modify 2021-03-30, add DONE(ofs_running,"xx") for test + if (comm_PEXSI != MPI_COMM_NULL) + { + + // Load H and S to PEXSI + int isSIdentity = 0; + PPEXSILoadRealHSMatrix(plan, + options, + size, + DST_Matrix.get_nnz(), + DST_Matrix.get_nnzlocal(), + DST_Matrix.get_numcol_local(), + DST_Matrix.get_colptr_local(), + DST_Matrix.get_rowind_local(), + HnzvalLocal, + isSIdentity, + SnzvalLocal, + &info); + + double nelec; + double muMinInertia; + double muMaxInertia; + int numTotalPEXSIIter; + int numTotalInertiaIter; // Number of total inertia[out] + // LiuXh modify 2021-04-29, add DONE(ofs_running,"xx") for test + ModuleBase::timer::tick("Diago_LCAO_Matrix", "PEXSIDFT"); + PPEXSIDFTDriver(plan, // PEXSI plan[in] + options, // PEXSI Options[in] + numElectronExact, // exact electron number[in] + &mu, // chemical potential[out] + &nelec, // number of electrons[out] + &muMinInertia, // Lower bound for mu after the last inertia[out] + &muMaxInertia, // Upper bound for mu after the last inertia[out] + &numTotalInertiaIter, // Number of total inertia[out] + &numTotalPEXSIIter, // number of total pexsi evaluation procedure[out] + &info); // 0: successful; otherwise: unsuccessful + // LiuXh modify 2021-04-29, add DONE(ofs_running,"xx") for test + ModuleBase::timer::tick("Diago_LCAO_Matrix", "PEXSIDFT"); + + // retrieve the results from the plan + if (DMnzvalLocal != nullptr) + delete[] DMnzvalLocal; + if (EDMnzvalLocal != nullptr) + delete[] EDMnzvalLocal; + if (FDMnzvalLocal != nullptr) + delete[] FDMnzvalLocal; + DMnzvalLocal = new double[DST_Matrix.get_nnzlocal()]; + EDMnzvalLocal = new double[DST_Matrix.get_nnzlocal()]; + FDMnzvalLocal = new double[DST_Matrix.get_nnzlocal()]; + if (myid < numProcessPerPole) + { + PPEXSIRetrieveRealDFTMatrix(plan, + DMnzvalLocal, + EDMnzvalLocal, + FDMnzvalLocal, + &totalEnergyH, + &totalEnergyS, + &totalFreeEnergy, + &info); + } + // clean PEXSI + PPEXSIPlanFinalize(plan, &info); + } + + // transform Density Matrix and Energy Density Matrix from compressed column sparse matrix + // back to 2D block cyclic distribution if neccessary + if (comm_2D != MPI_COMM_NULL) + { + // delete[] DM; + // delete[] EDM; + // DM = new double[SRC_Matrix.get_nrow() * SRC_Matrix.get_ncol()]; + // EDM = new double[SRC_Matrix.get_nrow() * SRC_Matrix.get_ncol()]; + } + // LiuXh modify 2021-04-29, add DONE(ofs_running,"xx") for test + ModuleBase::timer::tick("Diago_LCAO_Matrix", "TransMAT22D"); + DistMatrixTransformer::transformCCStoBCD(DST_Matrix, DMnzvalLocal, EDMnzvalLocal, SRC_Matrix, DM, EDM); + ModuleBase::timer::tick("Diago_LCAO_Matrix", "TransMAT22D"); + // LiuXh modify 2021-04-29, add DONE(ofs_running,"xx") for test + + MPI_Barrier(MPI_COMM_WORLD); + MPI_Barrier(MPI_COMM_WORLD); + delete[] DMnzvalLocal; + delete[] EDMnzvalLocal; + delete[] FDMnzvalLocal; + delete[] HnzvalLocal; + delete[] SnzvalLocal; + MPI_Barrier(MPI_COMM_WORLD); + return 0; +} +} // namespace pexsi +#endif \ No newline at end of file diff --git a/source/module_hsolver/module_pexsi/simple_pexsi.h b/source/module_hsolver/module_pexsi/simple_pexsi.h new file mode 100644 index 0000000000..db8879e5ac --- /dev/null +++ b/source/module_hsolver/module_pexsi/simple_pexsi.h @@ -0,0 +1,29 @@ +#ifndef SIMPLE_PEXSI_H +#define SIMPLE_PEXSI_H + +#include +// a simple interface for calling pexsi with 2D block cyclic distributed matrix +namespace pexsi +{ +int simplePEXSI(MPI_Comm comm_PEXSI, + MPI_Comm comm_2D, + MPI_Group group_2D, + const int blacs_ctxt, // communicator parameters + const int size, + const int nblk, + const int nrow, + const int ncol, + char layout, // input matrix parameters + double* H, + double* S, // input matrices + const double nElectronExact, + const std::string PexsiOptionFile, // pexsi parameters file + double*& DM, + double*& EDM, // output matrices + double& totalEnergyH, + double& totalEnergyS, + double& totalFreeEnergy, + double& mu, + double mu0); +} +#endif // SIMPLE_PEXSI_H \ No newline at end of file diff --git a/source/module_hsolver/test/CMakeLists.txt b/source/module_hsolver/test/CMakeLists.txt index 795854fcc9..cb785e83bb 100644 --- a/source/module_hsolver/test/CMakeLists.txt +++ b/source/module_hsolver/test/CMakeLists.txt @@ -93,6 +93,14 @@ if(ENABLE_LCAO) SOURCES diago_lcao_test.cpp ../diago_blas.cpp ) endif() + + if (ENABLE_PEXSI) + AddTest( + TARGET HSolver_LCAO_PEXSI + LIBS ${math_libs} ${PEXSI_LIBRARY} ${SuperLU_DIST_LIBRARY} ${ParMETIS_LIBRARY} ${METIS_LIBRARY} MPI::MPI_CXX base psi device pexsi + SOURCES diago_pexsi_test.cpp ../diago_pexsi.cpp ../../module_basis/module_ao/parallel_orbitals.cpp ../../module_basis/module_ao/parallel_2d.cpp + ) + endif() endif() if (USE_CUDA) AddTest( @@ -116,6 +124,11 @@ install(FILES diago_cg_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) install(FILES diago_david_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) install(FILES diago_lcao_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +install(FILES PEXSI-H-GammaOnly-Si2.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +install(FILES PEXSI-S-GammaOnly-Si2.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +install(FILES PEXSI-DM-GammaOnly-Si2.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +install(FILES diago_pexsi_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) + find_program(BASH bash) add_test(NAME HSolver_cg_parallel COMMAND ${BASH} diago_cg_parallel_test.sh @@ -130,4 +143,10 @@ if(ENABLE_LCAO) COMMAND ${BASH} diago_lcao_parallel_test.sh WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) +if(ENABLE_PEXSI) + add_test(NAME HSolver_LCAO_PEXSI_parallel + COMMAND ${BASH} diago_pexsi_parallel_test.sh + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} + ) +endif() endif() \ No newline at end of file diff --git a/source/module_hsolver/test/PEXSI-DM-GammaOnly-Si2.dat b/source/module_hsolver/test/PEXSI-DM-GammaOnly-Si2.dat new file mode 100644 index 0000000000..1043cc51a1 --- /dev/null +++ b/source/module_hsolver/test/PEXSI-DM-GammaOnly-Si2.dat @@ -0,0 +1,107 @@ + 26 26 + 8 + 0.660474083048563 + 3.884e-01 1.025e-02 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 + 0.000e+00 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parallel, nprocs=$i" + mpirun -np $i ./HSolver_LCAO_PEXSI + if [[ $? != 0 ]];then + echo -e "\e[1;33m [ FAILED ] \e[0m"\ + "execute UT with $i cores error." + exit 1 + fi + break +done diff --git a/source/module_hsolver/test/diago_pexsi_test.cpp b/source/module_hsolver/test/diago_pexsi_test.cpp new file mode 100644 index 0000000000..4b3b8aba99 --- /dev/null +++ b/source/module_hsolver/test/diago_pexsi_test.cpp @@ -0,0 +1,428 @@ +#ifdef __PEXSI +#include +#include +#include +#include +#include +#include +#include + +#include "module_hsolver/diago_pexsi.h" +#include "module_hsolver/module_pexsi/pexsi_solver.h" +#include "module_hsolver/test/diago_elpa_utils.h" +#include "module_basis/module_ao/parallel_orbitals.h" +#include "module_base/parallel_global.h" +#include "module_base/global_variable.h" + +#define PASSTHRESHOLD 5e-4 +#define DETAILINFO false +#define PRINT_HS false +#define REPEATRUN 1 + +template class HamiltTEST : public hamilt::Hamilt +{ + public: + int desc[9]; + int nrow, ncol; + std::vector h_local; + std::vector s_local; + + void matrix(hamilt::MatrixBlock &hk_in, hamilt::MatrixBlock &sk_in) + { + hk_in = hamilt::MatrixBlock{this->h_local.data(), + (size_t)this->nrow, + (size_t)this->ncol, + this->desc}; + sk_in = hamilt::MatrixBlock{this->s_local.data(), + (size_t)this->nrow, + (size_t)this->ncol, + this->desc}; + } + + void constructHamilt(const int iter, const hamilt::MatrixBlock rho) {} + void updateHk(const int ik) {} +}; + + + +template class PexsiPrepare +{ + public: + PexsiPrepare(int nlocal, int nbands, int nb2d, int sparsity, std::string hfname, std::string sfname, std::string dmname) + : nlocal(nlocal), nbands(nbands), nb2d(nb2d), sparsity(sparsity), hfname(hfname), sfname(sfname), dmname(dmname) + { + MPI_Comm_size(MPI_COMM_WORLD, &dsize); + MPI_Comm_rank(MPI_COMM_WORLD, &myrank); + + } + + int dsize, myrank; + int nlocal, nbands, nb2d, sparsity; + int nprows, npcols, myprow, mypcol; + int nrow, ncol; + double hsolver_time = 0.0; + std::string sfname, hfname, dmname; + HamiltTEST hmtest; + std::vector h; + std::vector s; + std::vector h_local; + std::vector s_local; + psi::Psi psi; + hsolver::DiagoPexsi* dh = nullptr; + Parallel_Orbitals po; + std::vector abc; + int icontxt; + + double mu; + + // density matrix + std::vector dm_local; + std::vector edm_local; + + std::vector dm; + + bool read_HS() + { + bool readhfile = false; + bool readsfile = false; + if (this->myrank == 0) + { + int hdim, sdim; + readhfile = LCAO_DIAGO_TEST::read_hs>(hfname, this->h); + readsfile = LCAO_DIAGO_TEST::read_hs>(sfname, this->s); + hdim = sqrt(this->h.size()); + sdim = sqrt(this->s.size()); + if (hdim != sdim) + { + printf("Error: dimensions of H and S are not equal, %d, %d\n", hdim, sdim); + readhfile = readsfile = false; + } + nlocal = hdim; + } + MPI_Bcast(&nlocal, 1, MPI_INT, 0, MPI_COMM_WORLD); + MPI_Bcast(&readhfile, 1, MPI_C_BOOL, 0, MPI_COMM_WORLD); + MPI_Bcast(&readsfile, 1, MPI_C_BOOL, 0, MPI_COMM_WORLD); + nbands = nlocal/2; + if (readhfile && readsfile) + return true; + return false; + } + + bool produce_HS() + { + bool ok = this->read_HS(); + return ok; + } + + void pb2d() + { + LCAO_DIAGO_TEST::process_2d(nprows, npcols, myprow, mypcol, icontxt); + + hmtest.nrow = LCAO_DIAGO_TEST::na_rc(nlocal, nb2d, nprows, myprow); // the number of row of the new_matrix in each process + hmtest.ncol = LCAO_DIAGO_TEST::na_rc(nlocal, nb2d, npcols, mypcol); // the number of column of the new_matrix in each process + + + int ISRC = 0, info; + descinit_(hmtest.desc, &nlocal, &nlocal, &nb2d, &nb2d, &ISRC, &ISRC, &icontxt, &(hmtest.nrow), &info); + if (info != 0) + { + printf("Invalid blacs-distribution. Abort!\n"); + exit(1); + } + + + // set po variables + po.ncol = hmtest.ncol; + po.nrow = hmtest.nrow; + po.nb = nb2d; + po.blacs_ctxt = icontxt; + po.comm_2D = MPI_COMM_WORLD; + po.dim0 = nprows; + po.dim1 = npcols; + po.testpb = true; + + if (DETAILINFO && myrank == 0) + { + std::cout << "nrow: " << hmtest.nrow << ", ncol: " << hmtest.ncol << ", nb: " << nb2d << std::endl; + } + + dh = new hsolver::DiagoPexsi(&po); + } + + void distribute_data() + { + + int local_size = hmtest.nrow * hmtest.ncol; + this->h_local.resize(local_size); + this->s_local.resize(local_size); + + LCAO_DIAGO_TEST::distribute_data(this->h.data(),this->h_local.data(),nlocal,nb2d,hmtest.nrow,hmtest.ncol,icontxt); + LCAO_DIAGO_TEST::distribute_data(this->s.data(),this->s_local.data(),nlocal,nb2d,hmtest.nrow,hmtest.ncol,icontxt); + } + + void set_env() + { + GlobalV::NLOCAL = nlocal; + GlobalV::NBANDS = nbands; + GlobalV::DSIZE = dsize; + GlobalV::NSPIN = 1; + DIAG_WORLD = MPI_COMM_WORLD; + GlobalV::NPROC = dsize; + + psi.fix_k(0); + } + + void set_pexsi_vars() + { + // pexsi::PEXSI_Solver::set_pexsi_vars(); + pexsi::PEXSI_Solver::pexsi_npole = 40; + pexsi::PEXSI_Solver::pexsi_inertia = true; + pexsi::PEXSI_Solver::pexsi_nmax = 80; + // pexsi_symbolic = 1; + pexsi::PEXSI_Solver::pexsi_comm = true; + pexsi::PEXSI_Solver::pexsi_storage = true; + pexsi::PEXSI_Solver::pexsi_ordering = 0; + pexsi::PEXSI_Solver::pexsi_row_ordering = 1; + pexsi::PEXSI_Solver::pexsi_nproc = 1; + pexsi::PEXSI_Solver::pexsi_symm = true; + pexsi::PEXSI_Solver::pexsi_trans = false; + pexsi::PEXSI_Solver::pexsi_method = 1; + pexsi::PEXSI_Solver::pexsi_nproc_pole = 1; + // pexsi_spin = 2; + pexsi::PEXSI_Solver::pexsi_temp = 0.015; + pexsi::PEXSI_Solver::pexsi_gap = 0; + pexsi::PEXSI_Solver::pexsi_delta_e = 20.0; + pexsi::PEXSI_Solver::pexsi_mu_lower = -10; + pexsi::PEXSI_Solver::pexsi_mu_upper = 10; + pexsi::PEXSI_Solver::pexsi_mu = 0.0; + pexsi::PEXSI_Solver::pexsi_mu_thr = 0.05; + pexsi::PEXSI_Solver::pexsi_mu_expand = 0.3; + pexsi::PEXSI_Solver::pexsi_mu_guard = 0.2; + pexsi::PEXSI_Solver::pexsi_elec_thr = 0.001; + pexsi::PEXSI_Solver::pexsi_zero_thr = 1e-10; + pexsi::PEXSI_Solver::pexsi_mu = mu; + } + + void diago() + { + if (DETAILINFO && myrank == 0) + { + std::cout << "Start to solve the KS equation using PEXSI" << std::endl; + } + this->pb2d(); + if (DETAILINFO && myrank == 0) + { + std::cout << "Finish the 2D parallelization" << std::endl; + } + this->distribute_data(); + if (DETAILINFO && myrank == 0) + { + std::cout << "Finish the data distribution" << std::endl; + } + this->set_env(); + if (DETAILINFO && myrank == 0) + { + std::cout << "Finish the environment setting" << std::endl; + } + double starttime = 0.0, endtime = 0.0; + this->set_pexsi_vars(); + if (DETAILINFO && myrank == 0) + { + std::cout << "Finish the PEXSI setting" << std::endl; + } + MPI_Barrier(MPI_COMM_WORLD); + starttime = MPI_Wtime(); + for(int i=0;ih_local; + hmtest.s_local = this->s_local; + dh->diag(&hmtest, psi, nullptr); + + // copy the density matrix to dm_local + dm_local = dh->DM; + edm_local = dh->EDM; + } + MPI_Barrier(MPI_COMM_WORLD); + if (DETAILINFO && myrank == 0) + { + std::cout << "Finish the KS equation solving" << std::endl; + } + endtime = MPI_Wtime(); + hsolver_time = (endtime - starttime)/REPEATRUN; + } + + bool read_ref() + { + auto f_dm = std::ifstream(dmname); + if (!f_dm.is_open()) + { + std::cout << "Error: cannot open the reference file " << dmname << std::endl; + return false; + } + int nread = 0; + f_dm >> nread; + if (nread != nlocal) + { + std::cout << "Error: the number of global orbitals in the reference file is not equal to the current calculation" << std::endl; + return false; + } + f_dm >> nread; + if (nread != nlocal) + { + std::cout << "Error: the number of global orbitals in the reference file is not equal to the current calculation" << std::endl; + return false; + } + + f_dm >> GlobalV::nelec >> mu; + + dm.resize(nread*nread); + // T* edm = new T[nglobal*nglobal]; + for (int i = 0; i < nread; i++) + { + for (int j = 0; j < nread; j++) + { + f_dm >> dm[i*nread+j]; + } + } + return true; + } + + + bool compare_ref(std::stringstream &out_info) + { + double maxerror = 0.0; + int iindex = 0; + bool pass = true; + + auto ofs = std::ofstream("dm_local" + std::to_string(myprow) + std::to_string(mypcol) + ".dat"); + + int SENDPROW = 0, SENDPCOL = 0, tag = 0; + + // do iteration for matrix, distribute old_matrix to each process, pass a block each time + for (int row = 0; row < nlocal; row++) + { + int recv_prow = (row / nb2d) % nprows; // the row number of recive process + int nm_row = ((row / nb2d) / nprows) * nb2d + row % nb2d; // row number of block in new_matrix + for (int col = 0; col < nlocal; col += nb2d) + { + int recv_pcol = (col / nb2d) % npcols; // the column number of recive process + int nm_col = ((col / nb2d) / npcols) * nb2d + col % nb2d; + int pass_length = std::min(nlocal - col, nb2d); // nlocal may not be devided by nb2d; + // at global: nlocal * row + col + i + // at local: (nm_col + i) * hmtest.nrow + nm_row + + if (myprow == recv_prow && mypcol == recv_pcol) + { + double diff = 0; + for (int i = 0; i < pass_length; i++) + { + diff = std::abs(dm_local[0][(nm_col + i) * hmtest.nrow + nm_row] - dm[nlocal * row + col + i]); + if (diff > maxerror) + { + maxerror = diff; + } + if (diff > PASSTHRESHOLD) + { + pass = false; + } + } + } + } + } + + bool pass_all = true; + double maxerror_all = 0.0; + MPI_Allreduce(&pass, &pass_all, 1, MPI_C_BOOL, MPI_LAND, MPI_COMM_WORLD); + MPI_Allreduce(&maxerror, &maxerror_all, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD); + if (myrank == 0) + { + std::cout << "H/S matrix are read from " << hfname << ", " << sfname << std::endl; + std::cout << "Density matrix are read from " << dmname << std::endl; + std::cout << std::endl; + out_info << "Maximum difference between ks_hsolver and ref is " << maxerror_all << ", the pass threshold is " << PASSTHRESHOLD << std::endl; + + if (DETAILINFO) + { + std::cout << out_info.str(); + out_info.str(""); + out_info.clear(); + } + } + delete dh; + return pass_all; + } +}; + +class PexsiGammaOnlyTest : public ::testing::TestWithParam> {}; + +TEST_P(PexsiGammaOnlyTest, LCAO) +{ + std::stringstream out_info; + PexsiPrepare dp = GetParam(); + if (DETAILINFO && dp.myrank == 0) + { + std::cout << "nlocal: " << dp.nlocal << ", nbands: " << dp.nbands << ", nb2d: " << dp.nb2d << ", sparsity: " << dp.sparsity << std::endl; + + } + ASSERT_TRUE(dp.produce_HS()); + if (DETAILINFO && dp.myrank == 0) + { + std::cout << "H/S matrix are read from " << dp.hfname << ", " << dp.sfname << std::endl; + } + ASSERT_TRUE(dp.read_ref()); + if (DETAILINFO && dp.myrank == 0) + { + std::cout << "Density matrix are read from " << dp.dmname << std::endl; + } + dp.diago(); + if (DETAILINFO && dp.myrank == 0) + { + std::cout << "Time for hsolver: " << dp.hsolver_time << "s" << std::endl; + } + + bool pass = dp.compare_ref(out_info); + EXPECT_TRUE(pass) << out_info.str(); + + MPI_Barrier(MPI_COMM_WORLD); +} + +INSTANTIATE_TEST_SUITE_P( + DiagoTest, + PexsiGammaOnlyTest, + ::testing::Values( //int nlocal, int nbands, int nb2d, int sparsity, std::string ks_solver_in, std::string hfname, std::string sfname + PexsiPrepare(0, 0, 2, 0, "PEXSI-H-GammaOnly-Si2.dat", "PEXSI-S-GammaOnly-Si2.dat", "PEXSI-DM-GammaOnly-Si2.dat"), + PexsiPrepare(0, 0, 1, 0, "PEXSI-H-GammaOnly-Si2.dat", "PEXSI-S-GammaOnly-Si2.dat", "PEXSI-DM-GammaOnly-Si2.dat") + + )); + + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + int mypnum, dsize; + MPI_Comm_size(MPI_COMM_WORLD, &dsize); + MPI_Comm_rank(MPI_COMM_WORLD, &mypnum); + + testing::InitGoogleTest(&argc, argv); + //Parallel_Global::split_diag_world(dsize); + ::testing::TestEventListeners &listeners = ::testing::UnitTest::GetInstance()->listeners(); + if (mypnum != 0) + { + delete listeners.Release(listeners.default_result_printer()); + } + int result = RUN_ALL_TESTS(); + + if (mypnum == 0 && result != 0) + { + std::cout << "ERROR:some tests are not passed" << std::endl; + return result; + } + else + { + MPI_Finalize(); + return 0; + } +} + + +#endif // __PEXSI \ No newline at end of file diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index e7ee360a28..f93e01659b 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -650,6 +650,34 @@ void Input::Default(void) qo_thr = 1e-6; qo_screening_coeff = {}; + //========================================================== + // variables for PEXSI + //========================================================== + pexsi_npole = 40; + pexsi_inertia = true; + pexsi_nmax = 80; + // pexsi_symbolic = 1; + pexsi_comm = true; + pexsi_storage = true; + pexsi_ordering = 0; + pexsi_row_ordering = 1; + pexsi_nproc = 1; + pexsi_symm = true; + pexsi_trans = false; + pexsi_method = 1; + pexsi_nproc_pole = 1; + // pexsi_spin = 2; + pexsi_temp = 0.015; + pexsi_gap = 0; + pexsi_delta_e = 20.0; + pexsi_mu_lower = -10; + pexsi_mu_upper = 10; + pexsi_mu = 0.0; + pexsi_mu_thr = 0.05; + pexsi_mu_expand = 0.3; + pexsi_mu_guard = 0.2; + pexsi_elec_thr = 0.001; + pexsi_zero_thr = 1e-10; return; } @@ -2358,6 +2386,9 @@ bool Input::Read(const std::string& fn) { read_value(ifs, sc_file); } + //---------------------------------------------------------------------------------- + // Quasiatomic orbital + //---------------------------------------------------------------------------------- else if (strcmp("qo_switch", word) == 0){ read_bool(ifs, qo_switch); } @@ -2373,6 +2404,106 @@ bool Input::Read(const std::string& fn) else if (strcmp("qo_screening_coeff", word) == 0){ read_value2stdvector(ifs, qo_screening_coeff); } + //---------------------------------------------------------------------------------- + // PEXSI + //---------------------------------------------------------------------------------- + else if (strcmp("pexsi_npole", word) == 0){ + read_value(ifs, pexsi_npole); + } + else if (strcmp("pexsi_inertia", word) == 0){ + read_value(ifs, pexsi_inertia); + } + else if (strcmp("pexsi_nmax", word) == 0) { + read_value(ifs, pexsi_nmax); + } + // else if (strcmp("pexsi_symbolic", word) == 0) + // { + // read_value(ifs, pexsi_symbolic); + // } + else if (strcmp("pexsi_comm", word) == 0) + { + read_value(ifs, pexsi_comm); + } + else if (strcmp("pexsi_storage", word) == 0) + { + read_value(ifs, pexsi_storage); + } + else if (strcmp("pexsi_ordering", word) == 0) + { + read_value(ifs, pexsi_ordering); + } + else if (strcmp("pexsi_row_ordering", word) == 0) + { + read_value(ifs, pexsi_row_ordering); + } + else if (strcmp("pexsi_nproc", word) == 0) + { + read_value(ifs, pexsi_nproc); + } + else if (strcmp("pexsi_symm", word) == 0) + { + read_value(ifs, pexsi_symm); + } + else if (strcmp("pexsi_trans", word) == 0) + { + read_value(ifs, pexsi_trans); + } + else if (strcmp("pexsi_method", word) == 0) + { + read_value(ifs, pexsi_method); + } + else if (strcmp("pexsi_nproc_pole", word) == 0) + { + read_value(ifs, pexsi_nproc_pole); + } + // else if (strcmp("pexsi_spin", word) == 0) + // { + // read_value(ifs, pexsi_spin); + // } + else if (strcmp("pexsi_temp", word) == 0) + { + read_value(ifs, pexsi_temp); + } + else if (strcmp("pexsi_gap", word) == 0) + { + read_value(ifs, pexsi_gap); + } + else if (strcmp("pexsi_delta_e", word) == 0) + { + read_value(ifs, pexsi_delta_e); + } + else if (strcmp("pexsi_mu_lower", word) == 0) + { + read_value(ifs, pexsi_mu_lower); + } + else if (strcmp("pexsi_mu_upper", word) == 0) + { + read_value(ifs, pexsi_mu_upper); + } + else if (strcmp("pexsi_mu", word) == 0) + { + read_value(ifs, pexsi_mu); + } + else if (strcmp("pexsi_mu_thr", word) == 0) + { + read_value(ifs, pexsi_mu_thr); + } + else if (strcmp("pexsi_mu_expand", word) == 0) + { + read_value(ifs, pexsi_mu_expand); + } + else if (strcmp("pexsi_mu_guard", word) == 0) + { + read_value(ifs, pexsi_mu_guard); + } + else if (strcmp("pexsi_elec_thr", word) == 0) + { + read_value(ifs, pexsi_elec_thr); + } + else if (strcmp("pexsi_zero_thr", word) == 0) + { + read_value(ifs, pexsi_zero_thr); + } else { // xiaohui add 2015-09-15 @@ -3754,6 +3885,34 @@ void Input::Bcast() Parallel_Common::bcast_bool(qo_switch); Parallel_Common::bcast_string(qo_basis); Parallel_Common::bcast_double(qo_thr); + //========================================================== + // PEXSI + //========================================================== + Parallel_Common::bcast_int(pexsi_npole); + Parallel_Common::bcast_bool(pexsi_inertia); + Parallel_Common::bcast_int(pexsi_nmax); + // Parallel_Common::bcast_int(pexsi_symbolic); + Parallel_Common::bcast_bool(pexsi_comm); + Parallel_Common::bcast_bool(pexsi_storage); + Parallel_Common::bcast_int(pexsi_ordering); + Parallel_Common::bcast_int(pexsi_row_ordering); + Parallel_Common::bcast_int(pexsi_nproc); + Parallel_Common::bcast_bool(pexsi_symm); + Parallel_Common::bcast_bool(pexsi_trans); + Parallel_Common::bcast_int(pexsi_method); + Parallel_Common::bcast_int(pexsi_nproc_pole); + // Parallel_Common::bcast_double(pexsi_spin); + Parallel_Common::bcast_double(pexsi_temp); + Parallel_Common::bcast_double(pexsi_gap); + Parallel_Common::bcast_double(pexsi_delta_e); + Parallel_Common::bcast_double(pexsi_mu_lower); + Parallel_Common::bcast_double(pexsi_mu_upper); + Parallel_Common::bcast_double(pexsi_mu); + Parallel_Common::bcast_double(pexsi_mu_thr); + Parallel_Common::bcast_double(pexsi_mu_expand); + Parallel_Common::bcast_double(pexsi_mu_guard); + Parallel_Common::bcast_double(pexsi_elec_thr); + Parallel_Common::bcast_double(pexsi_zero_thr); /* broadcasting std::vector is sometime a annorying task... */ if (ntype != 0) /* ntype has been broadcasted before */ { @@ -3974,6 +4133,10 @@ void Input::Check(void) { ModuleBase::WARNING_QUIT("Input", "lapack can not be used with plane wave basis."); } + else if (ks_solver == "pexsi") + { + ModuleBase::WARNING_QUIT("Input", "pexsi can not be used with plane wave basis."); + } else if (ks_solver != "default" && ks_solver != "cg" && ks_solver != "dav" && @@ -4046,6 +4209,17 @@ void Input::Check(void) #ifndef __MPI ModuleBase::WARNING_QUIT("Input", "Cusolver can not be used for series version."); #endif + } + else if (ks_solver == "pexsi") + { +#ifdef __PEXSI + GlobalV::ofs_warning << " It's ok to use pexsi." << std::endl; +#else + ModuleBase::WARNING_QUIT("Input", + "Can not use PEXSI if abacus is not compiled with PEXSI. Please change ks_solver to scalapack_gvx."); +#endif + + } else if (ks_solver != "default") { diff --git a/source/module_io/input.h b/source/module_io/input.h index 1f2f81903a..fb1b79f3ef 100644 --- a/source/module_io/input.h +++ b/source/module_io/input.h @@ -612,6 +612,34 @@ class Input double qo_thr = 1e-6; std::vector qo_strategy = {}; std::vector qo_screening_coeff = {}; + //========================================================== + // variables for PEXSI + //========================================================== + int pexsi_npole = 40; + bool pexsi_inertia = true; + int pexsi_nmax = 80; + // int pexsi_symbolic = 1; + bool pexsi_comm = true; + bool pexsi_storage = true; + int pexsi_ordering = 0; + int pexsi_row_ordering = 1; + int pexsi_nproc = 1; + bool pexsi_symm = true; + bool pexsi_trans = false; + int pexsi_method = 1; + int pexsi_nproc_pole = 1; + // double pexsi_spin = 2; + double pexsi_temp = 0.015; + double pexsi_gap = 0; + double pexsi_delta_e = 20.0; + double pexsi_mu_lower = -10; + double pexsi_mu_upper = 10; + double pexsi_mu = 0.0; + double pexsi_mu_thr = 0.05; + double pexsi_mu_expand = 0.3; + double pexsi_mu_guard = 0.2; + double pexsi_elec_thr = 0.001; + double pexsi_zero_thr = 1e-10; std::time_t get_start_time(void) const { diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index 755067f29b..54de3d6e1e 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -26,6 +26,9 @@ #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" #endif +#ifdef __PEXSI +#include "module_hsolver/module_pexsi/pexsi_solver.h" +#endif #include "module_base/timer.h" #include "module_elecstate/elecstate_lcao.h" @@ -827,6 +830,37 @@ void Input_Conv::Convert(void) GlobalV::qo_strategy = INPUT.qo_strategy; GlobalV::qo_thr = INPUT.qo_thr; GlobalV::qo_screening_coeff = INPUT.qo_screening_coeff; + + //----------------------------------------------- + // PEXSI related parameters + //----------------------------------------------- +#ifdef __PEXSI + pexsi::PEXSI_Solver::pexsi_npole = INPUT.pexsi_npole; + pexsi::PEXSI_Solver::pexsi_inertia = INPUT.pexsi_inertia; + pexsi::PEXSI_Solver::pexsi_nmax = INPUT.pexsi_nmax; + // pexsi::PEXSI_Solver::pexsi_symbolic = INPUT.pexsi_symbolic; + pexsi::PEXSI_Solver::pexsi_comm = INPUT.pexsi_comm; + pexsi::PEXSI_Solver::pexsi_storage = INPUT.pexsi_storage; + pexsi::PEXSI_Solver::pexsi_ordering = INPUT.pexsi_ordering; + pexsi::PEXSI_Solver::pexsi_row_ordering = INPUT.pexsi_row_ordering; + pexsi::PEXSI_Solver::pexsi_nproc = INPUT.pexsi_nproc; + pexsi::PEXSI_Solver::pexsi_symm = INPUT.pexsi_symm; + pexsi::PEXSI_Solver::pexsi_trans = INPUT.pexsi_trans; + pexsi::PEXSI_Solver::pexsi_method = INPUT.pexsi_method; + pexsi::PEXSI_Solver::pexsi_nproc_pole = INPUT.pexsi_nproc_pole; + // pexsi::PEXSI_Solver::pexsi_spin = INPUT.pexsi_spin; + pexsi::PEXSI_Solver::pexsi_temp = INPUT.pexsi_temp; + pexsi::PEXSI_Solver::pexsi_gap = INPUT.pexsi_gap; + pexsi::PEXSI_Solver::pexsi_delta_e = INPUT.pexsi_delta_e; + pexsi::PEXSI_Solver::pexsi_mu_lower = INPUT.pexsi_mu_lower; + pexsi::PEXSI_Solver::pexsi_mu_upper = INPUT.pexsi_mu_upper; + pexsi::PEXSI_Solver::pexsi_mu = INPUT.pexsi_mu; + pexsi::PEXSI_Solver::pexsi_mu_thr = INPUT.pexsi_mu_thr; + pexsi::PEXSI_Solver::pexsi_mu_expand = INPUT.pexsi_mu_expand; + pexsi::PEXSI_Solver::pexsi_mu_guard = INPUT.pexsi_mu_guard; + pexsi::PEXSI_Solver::pexsi_elec_thr = INPUT.pexsi_elec_thr; + pexsi::PEXSI_Solver::pexsi_zero_thr = INPUT.pexsi_zero_thr; +#endif ModuleBase::timer::tick("Input_Conv", "Convert"); return; } diff --git a/source/module_io/test/for_testing_input_conv.h b/source/module_io/test/for_testing_input_conv.h index 1e25cc32e5..b012dbf183 100644 --- a/source/module_io/test/for_testing_input_conv.h +++ b/source/module_io/test/for_testing_input_conv.h @@ -26,6 +26,9 @@ #include "module_relax/relax_old/ions_move_basic.h" #include "module_relax/relax_old/ions_move_cg.h" #include "module_relax/relax_old/lattice_change_basic.h" +#ifdef __PEXSI +#include "module_hsolver/module_pexsi/pexsi_solver.h" +#endif bool berryphase::berry_phase_flag = false; @@ -355,6 +358,37 @@ pseudopot_cell_vnl ppcell; Charge_Mixing CHR_MIX; } // namespace GlobalC +#ifdef __PEXSI +namespace pexsi +{ +int PEXSI_Solver::pexsi_npole = 0; +bool PEXSI_Solver::pexsi_inertia = 0; +int PEXSI_Solver::pexsi_nmax = 0; +// int PEXSI_Solver::pexsi_symbolic = 0; +bool PEXSI_Solver::pexsi_comm = 0; +bool PEXSI_Solver::pexsi_storage = 0; +int PEXSI_Solver::pexsi_ordering = 0; +int PEXSI_Solver::pexsi_row_ordering = 0; +int PEXSI_Solver::pexsi_nproc = 0; +bool PEXSI_Solver::pexsi_symm = 0; +bool PEXSI_Solver::pexsi_trans = 0; +int PEXSI_Solver::pexsi_method = 0; +int PEXSI_Solver::pexsi_nproc_pole = 0; +// double PEXSI_Solver::pexsi_spin = 2; +double PEXSI_Solver::pexsi_temp = 0.0; +double PEXSI_Solver::pexsi_gap = 0.0; +double PEXSI_Solver::pexsi_delta_e = 0.0; +double PEXSI_Solver::pexsi_mu_lower = 0.0; +double PEXSI_Solver::pexsi_mu_upper = 0.0; +double PEXSI_Solver::pexsi_mu = 0.0; +double PEXSI_Solver::pexsi_mu_thr = 0.0; +double PEXSI_Solver::pexsi_mu_expand = 0.0; +double PEXSI_Solver::pexsi_mu_guard = 0.0; +double PEXSI_Solver::pexsi_elec_thr = 0.0; +double PEXSI_Solver::pexsi_zero_thr = 0.0; +} // namespace pexsi +#endif + #undef private #endif diff --git a/source/module_io/test/input_conv_test.cpp b/source/module_io/test/input_conv_test.cpp index bd135d19d5..2f64454291 100644 --- a/source/module_io/test/input_conv_test.cpp +++ b/source/module_io/test/input_conv_test.cpp @@ -523,6 +523,40 @@ TEST_F(InputConvTest, ReadTdEfieldTest) EXPECT_EQ(elecstate::H_TDDFT_pw::heavi_t0[0], 100); EXPECT_NEAR(elecstate::H_TDDFT_pw::heavi_amp[0], 1.00 * ModuleBase::BOHR_TO_A / ModuleBase::Ry_to_eV, 1e-8); } + +#ifdef __PEXSI +TEST_F(InputConvTest, PEXSI) +{ + INPUT.Default(); + std::string input_file = "./support/INPUT"; + INPUT.Read(input_file); + Input_Conv::Convert(); + EXPECT_EQ(pexsi::PEXSI_Solver::pexsi_npole, 40); + EXPECT_TRUE(pexsi::PEXSI_Solver::pexsi_inertia); + EXPECT_EQ(pexsi::PEXSI_Solver::pexsi_nmax, 80); + EXPECT_TRUE(pexsi::PEXSI_Solver::pexsi_comm); + EXPECT_TRUE(pexsi::PEXSI_Solver::pexsi_storage); + EXPECT_EQ(pexsi::PEXSI_Solver::pexsi_ordering, 0); + EXPECT_EQ(pexsi::PEXSI_Solver::pexsi_row_ordering, 1); + EXPECT_EQ(pexsi::PEXSI_Solver::pexsi_nproc, 1); + EXPECT_TRUE(pexsi::PEXSI_Solver::pexsi_symm); + EXPECT_FALSE(pexsi::PEXSI_Solver::pexsi_trans); + EXPECT_EQ(pexsi::PEXSI_Solver::pexsi_method, 1); + EXPECT_EQ(pexsi::PEXSI_Solver::pexsi_nproc_pole, 1); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_temp, 0.015); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_gap, 0); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_delta_e, 20); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_mu_lower, -10); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_mu_upper, 10); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_mu, 0); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_mu_thr, 0.05); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_mu_expand, 0.3); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_mu_guard, 0.2); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_elec_thr, 0.001); + EXPECT_DOUBLE_EQ(pexsi::PEXSI_Solver::pexsi_zero_thr, 1e-10); +} +#endif + #endif #undef private diff --git a/source/module_io/test/input_test_para.cpp b/source/module_io/test/input_test_para.cpp index 28a4562947..5a6490551a 100644 --- a/source/module_io/test/input_test_para.cpp +++ b/source/module_io/test/input_test_para.cpp @@ -397,6 +397,30 @@ TEST_F(InputParaTest, Bcast) EXPECT_EQ(INPUT.qo_screening_coeff.size(), 0); EXPECT_EQ(INPUT.qo_thr, 1e-6); EXPECT_EQ(INPUT.qo_basis, "szv"); + + EXPECT_EQ(INPUT.pexsi_npole, 40); + EXPECT_TRUE(INPUT.pexsi_inertia); + EXPECT_EQ(INPUT.pexsi_nmax, 80); + EXPECT_TRUE(INPUT.pexsi_comm); + EXPECT_TRUE(INPUT.pexsi_storage); + EXPECT_EQ(INPUT.pexsi_ordering, 0); + EXPECT_EQ(INPUT.pexsi_row_ordering, 1); + EXPECT_EQ(INPUT.pexsi_nproc, 1); + EXPECT_TRUE(INPUT.pexsi_symm); + EXPECT_FALSE(INPUT.pexsi_trans); + EXPECT_EQ(INPUT.pexsi_method, 1); + EXPECT_EQ(INPUT.pexsi_nproc_pole, 1); + EXPECT_DOUBLE_EQ(INPUT.pexsi_temp, 0.015); + EXPECT_DOUBLE_EQ(INPUT.pexsi_gap, 0); + EXPECT_DOUBLE_EQ(INPUT.pexsi_delta_e, 20); + EXPECT_DOUBLE_EQ(INPUT.pexsi_mu_lower, -10); + EXPECT_DOUBLE_EQ(INPUT.pexsi_mu_upper, 10); + EXPECT_DOUBLE_EQ(INPUT.pexsi_mu, 0); + EXPECT_DOUBLE_EQ(INPUT.pexsi_mu_thr, 0.05); + EXPECT_DOUBLE_EQ(INPUT.pexsi_mu_expand, 0.3); + EXPECT_DOUBLE_EQ(INPUT.pexsi_mu_guard, 0.2); + EXPECT_DOUBLE_EQ(INPUT.pexsi_elec_thr, 0.001); + EXPECT_DOUBLE_EQ(INPUT.pexsi_zero_thr, 1e-10); } TEST_F(InputParaTest, Init) diff --git a/source/module_io/test/write_input_test.cpp b/source/module_io/test/write_input_test.cpp index ef9c6a3d28..dc304df90b 100644 --- a/source/module_io/test/write_input_test.cpp +++ b/source/module_io/test/write_input_test.cpp @@ -927,4 +927,42 @@ TEST_F(write_input, Deltaspin22) EXPECT_THAT(output, testing::HasSubstr("sccut 3 #Maximal step size for lambda in eV/uB")); remove("write_input_test.log"); } + +TEST_F (write_input, PEXSI24) +{ + INPUT.Default(); + INPUT.Read("./support/witestfile"); + std::string output_file = "write_input_test.log"; + INPUT.Print(output_file); + int a = access("write_input_test.log", 00); + EXPECT_EQ(a, 0); + std::ifstream ifs ("write_input_test.log"); + std::string output ((std::istreambuf_iterator(ifs)), std::istreambuf_iterator()); + EXPECT_THAT(output, testing::HasSubstr("#Parameters (24.PEXSI)")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_npole 40 #Number of poles in expansion")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_inertia 1 #Whether inertia counting is used at the very beginning of PEXSI process")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_nmax 80 #Maximum number of PEXSI iterations after each inertia counting procedure.")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_comm 1 #Whether to construct PSelInv communication pattern")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_storage 1 #Storage space used by the Selected Inversion algorithm for symmetric matrices.")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_ordering 0 #Ordering strategy for factorization and selected inversion")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_row_ordering 1 #Row permutation strategy for factorization and selected inversion, 0: NoRowPerm, 1: LargeDiag")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_nproc 1 #Number of processors for parmetis")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_symm 1 #Matrix symmetry")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_trans 0 #Whether to transpose")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_method 1 #pole expansion method, 1: Cauchy Contour Integral, 2: Moussa optimized method")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_nproc_pole 1 #Number of processes used by each pole")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_temp 0.015 #Temperature, in the same unit as H")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_gap 0 #Spectral gap")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_delta_e 20 #An upper bound for the spectral radius of \\f$S^{-1} H\\f$")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_mu_lower -10 #Initial guess of lower bound for mu")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_mu_upper 10 #Initial guess of upper bound for mu")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_mu 0 #Initial guess for mu (for the solver)")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_mu_thr 0.05 #Stopping criterion in terms of the chemical potential for the inertia counting procedure")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_mu_expand 0.3 #If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_mu_guard 0.2 #Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_elec_thr 0.001 #Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact")); + EXPECT_THAT(output, testing::HasSubstr("pexsi_zero_thr 1e-10 #if the absolute value of matrix element is less than ZERO_Limit, it will be considered as 0")); + ifs.close(); + remove("write_input_test.log"); +} #undef private diff --git a/source/module_io/write_input.cpp b/source/module_io/write_input.cpp index a9754d8939..91a04201ab 100644 --- a/source/module_io/write_input.cpp +++ b/source/module_io/write_input.cpp @@ -219,7 +219,7 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou ofs << "\n#Parameters (5.LCAO)" << std::endl; ModuleBase::GlobalFunc::OUTP(ofs, "basis_type", basis_type, "PW; LCAO in pw; LCAO"); - if (ks_solver == "HPSEPS" || ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver") + if (ks_solver == "HPSEPS" || ks_solver == "genelpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver" || ks_solver == "pexsi") { ModuleBase::GlobalFunc::OUTP(ofs, "nb2d", nb2d, "2d distribution of atoms"); } @@ -511,7 +511,32 @@ ModuleBase::GlobalFunc::OUTP(ofs, "out_bandgap", out_bandgap, "if true, print ou ModuleBase::GlobalFunc::OUTP(ofs, "qo_switch", qo_switch, "0: no QO analysis; 1: QO analysis"); ModuleBase::GlobalFunc::OUTP(ofs, "qo_basis", qo_basis, "type of QO basis function: hydrogen: hydrogen-like basis, pswfc: read basis from pseudopotential"); ModuleBase::GlobalFunc::OUTP(ofs, "qo_thr", qo_thr, "accuracy for evaluating cutoff radius of QO basis function"); - + + ofs << "\n#Parameters (24.PEXSI)" << std::endl; + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_npole", pexsi_npole, "Number of poles in expansion"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_inertia", pexsi_inertia, "Whether inertia counting is used at the very beginning of PEXSI process"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_nmax", pexsi_nmax, "Maximum number of PEXSI iterations after each inertia counting procedure."); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_comm", pexsi_comm, "Whether to construct PSelInv communication pattern"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_storage", pexsi_storage, "Storage space used by the Selected Inversion algorithm for symmetric matrices."); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_ordering", pexsi_ordering, "Ordering strategy for factorization and selected inversion"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_row_ordering", pexsi_row_ordering, "Row permutation strategy for factorization and selected inversion, 0: NoRowPerm, 1: LargeDiag"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_nproc", pexsi_nproc, "Number of processors for parmetis"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_symm", pexsi_symm, "Matrix symmetry"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_trans", pexsi_trans, "Whether to transpose"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_method", pexsi_method, "pole expansion method, 1: Cauchy Contour Integral, 2: Moussa optimized method"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_nproc_pole", pexsi_nproc_pole, "Number of processes used by each pole"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_temp", pexsi_temp, "Temperature, in the same unit as H"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_gap", pexsi_gap, "Spectral gap"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_delta_e", pexsi_delta_e, "An upper bound for the spectral radius of \\f$S^{-1} H\\f$"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_mu_lower", pexsi_mu_lower, "Initial guess of lower bound for mu"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_mu_upper", pexsi_mu_upper, "Initial guess of upper bound for mu"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_mu", pexsi_mu, "Initial guess for mu (for the solver)"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_mu_thr", pexsi_mu_thr, "Stopping criterion in terms of the chemical potential for the inertia counting procedure"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_mu_expand", pexsi_mu_expand, "If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_mu_guard", pexsi_mu_guard, "Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_elec_thr", pexsi_elec_thr, "Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact"); + ModuleBase::GlobalFunc::OUTP(ofs, "pexsi_zero_thr", pexsi_zero_thr, "if the absolute value of matrix element is less than ZERO_Limit, it will be considered as 0"); + ofs.close(); return; } \ No newline at end of file From a8e0d661f7aeaf5d5e0d6943be2862c4966ab41a Mon Sep 17 00:00:00 2001 From: jinzx10 Date: Wed, 15 May 2024 16:16:00 +0800 Subject: [PATCH 2/5] Refactor: SphericalBesselTransformer cleanup (#4152) * clean up sbt * further clean up * clean up * bug fix * clean up * final clean up * clean up tests * add various const qualifiers and test for heap_usage * change FFTW_MEASURE to FFTW_ESTIMATE * add const qualifiers to function argument list * remove explicit keyword to bring some flexibility --- .../spherical_bessel_transformer.cpp | 746 ++++++++---------- .../spherical_bessel_transformer.h | 180 ++--- .../spherical_bessel_transformer_test.cpp | 137 ++-- .../module_nao/numerical_radial.cpp | 9 +- .../module_nao/numerical_radial.h | 2 +- .../module_nao/test/numerical_radial_test.cpp | 33 +- .../module_nao/two_center_bundle.cpp | 4 +- 7 files changed, 515 insertions(+), 596 deletions(-) diff --git a/source/module_base/spherical_bessel_transformer.cpp b/source/module_base/spherical_bessel_transformer.cpp index 68f277f90b..3fa6cb2a32 100644 --- a/source/module_base/spherical_bessel_transformer.cpp +++ b/source/module_base/spherical_bessel_transformer.cpp @@ -1,251 +1,253 @@ #include "module_base/spherical_bessel_transformer.h" +#include #include -#include #include -#include -#include -#include -#include -#include #include +#include +#include -#include "module_base/constants.h" #include "module_base/math_integral.h" #include "module_base/math_sphbes.h" namespace ModuleBase { -//====================================================================== -// -// Implementation Class -// -//====================================================================== +//********************************************************************** +// Implementation +//********************************************************************** class SphericalBesselTransformer::Impl { - // The interface class is made friend in order to get access to the - // private constructor. The purpose of this design is to hide the - // implementation class from outside. - friend SphericalBesselTransformer; public: - ~Impl(); + + Impl(const bool cache_enabled = false); + ~Impl() { _rfft_clear(); }; + Impl(Impl const&) = delete; - Impl& operator=(Impl const&) = delete; + Impl(Impl&&) = delete; - void radrfft(const int l, - const int ngrid, - const double cutoff, - const double* const in, - double* const out, - const int p = 0, - const bool deriv = false + Impl& operator=(Impl const&) = delete; + Impl& operator=(Impl&&) = delete; + + // see the interface class for details + void radrfft( + const int l, + const int ngrid, + const double cutoff, + const double* const in, + double* const out, + const int p = 0 ); - void direct(const int l, - const int ngrid_in, - const double* const grid_in, - const double* const in, - const int ngrid_out, - const double* const grid_out, - double* const out, - const int p = 0, - const bool deriv = false + // see the interface class for details + void direct( + const int l, + const int ngrid_in, + const double* const grid_in, + const double* const in, + const int ngrid_out, + const double* const grid_out, + double* const out, + const int p = 0 ); - void set_fftw_plan_flag(const unsigned new_flag); - void fft_clear(); + // total heap usage (in bytes) from the FFTW buffer and tabulated jl + size_t heap_usage() const; + + // clear the FFTW plan & buffer as well as the tabulated jl + void clear(); + private: - Impl() = default; - - /// core function for FFT-based transform - void radrfft_base(const int l, - const int ngrid, - const double cutoff, - const double* const in, - double* const out, - const int p = 0 - ); - /// Internal buffer used for in-place real-input FFT (interpreted as double* on input) - fftw_complex* f_ = nullptr; + //***************************************************************** + // FFT-based algorithm + //***************************************************************** + // NOTE: The reason of using a raw pointer to handle the FFT buffer is because + // FFTW suggests using its own memory allocation utility, which guarantee that + // the returned pointer obeys any special alignment restrictions imposed by any + // algorithm in FFTW. + + /// buffer used for in-place real-input FFT + double* f_ = nullptr; - /// FFTW plan saved for reuse + /// FFTW plan fftw_plan rfft_plan_ = nullptr; - /// Size of the planned FFT - int sz_planned_ = -1; + /// size of the planned FFT + int sz_planned_ = 0; - /// Planner flag used to create rfft_plan_ - unsigned fftw_plan_flag_ = FFTW_ESTIMATE; + /// planner flag used to create rfft_plan_ + const unsigned fftw_plan_flag_; - /// Applies an in-place 1-d real-input discrete Fourier transform to the internal buffer - void rfft_in_place(); + /// buffer allocation and plan creation for in-place real-input FFT + void _rfft_prepare(const int n); - /// Buffer allocation and plan creation for a real-input FFT of size N. - void rfft_prepare(const int N); + /// clear the FFTW plan and buffer + void _rfft_clear(); - /** - * @brief Polynomial coefficients in the sin & cos expression of the spherical Bessel function. - * - * The l-th order spherical Bessel function of the first kind can be expressed as - * - * sin(x)*P(x) + cos(x)*Q(x) - * j (x) = ------------------------- - * l l+1 - * x - * - * where P(x) and Q(x) are polynomials of degree no more than l. This function - * returns the coefficients within those polynomials. - * - * @param[in] of_sine if true, compute the coefficients of polynomials attached to sin - * @param[in] l order of the spherical Bessel function - * @param[in] n degree of the polynomial term whose coefficient is computed - * - * @return The polynomial coefficient of the n-th power term in the sin & cos expression - * of the l-th order spherical Bessel functions of the first kind. - * - * @note Coefficients grow very quickly as l increases. Currently l is capped at 17 - * since some coefficients exceed 2^63-1 for l >= 18. - * - */ - long long int polycoef(const bool of_sine, const int l, const int n); - - /// Computes & stores the values of spherical Bessel function on the given transform grid - void cache(const int l, - const int ngrid_in, - const double* const grid_in, - const int ngrid_out, - const double* const grid_out, - const bool deriv); - - /** - * @name Cached function values for direct integration - * */ - ///@{ - bool is_deriv_ = false; ///< if true, the cached values are derivatives of the spherical Bessel function - int l_ = -1; ///< order of the cached spherical Bessel function - - int ngrid_in_ = 0; - int ngrid_out_ = 0; - double* grid_in_ = nullptr; - double* grid_out_ = nullptr; - - /// jl_[i*ngrid_in_ + j] = f(l, grid_out_[i] * grid_in_[j]) where f is sphbesj or dsphbesj - double* jl_ = nullptr; - ///@} -}; // class SphericalBesselTransformer::Impl + //***************************************************************** + // numerical integration + //***************************************************************** + /// if true, jl values used in numerical integration will be cached + const bool cache_enabled_ = false; + /// order of the cached spherical Bessel function + int l_ = -1; -SphericalBesselTransformer::Impl::~Impl() -{ - fft_clear(); - delete[] grid_in_; - delete[] grid_out_; - delete[] jl_; -} + /// cached input grid + std::vector grid_in_; + + /// cached output grid + std::vector grid_out_; -long long int SphericalBesselTransformer::Impl::polycoef(const bool of_sine, const int l, const int n) + /// cached spherical Bessel function values + std::vector jl_; + + /// tabulate spherical Bessel function on the mesh grid + void _tabulate( + const int l, + const int ngrid_in, + const double* const grid_in, + const int ngrid_out, + const double* const grid_out + ); + + /// clear the tabulated jl + void _table_clear(); + +}; // class SphericalBesselTransformer::Impl + + +SphericalBesselTransformer::Impl::Impl(const bool cache_enabled): + // NOTE: For the current usage of this class, the performance gain + // by using FFTW_MEASURE instead of FFTW_ESTIMATE usually does not + // worth the extra overhead, and may cause a timeout of the integrated + // test. This might need more investigation and change in the future. + //fftw_plan_flag_(cache_enabled ? FFTW_MEASURE : FFTW_ESTIMATE), + fftw_plan_flag_(FFTW_ESTIMATE), + cache_enabled_(cache_enabled) +{} + + +void SphericalBesselTransformer::Impl::radrfft( + const int l, + const int ngrid, + const double cutoff, + const double* const in, + double* const out, + const int p +) { /* - * The sin & cos coefficients follow the same recurrence relation + * An l-th order spherical Bessel transform F(x) -> G(y) can be expressed + * in terms of Fourier transforms: + * + * l + * --- 1 / +inf -iyx + * G(y) = \ ------- Re | dr f(n,x) e + * / l+1-n / -inf + * --- y + * n=0 * - * c(l,n) = (2l-1) * c(l-1,n) - c(l-2,n-2) + * where * - * with different initial conditions: + * 1 F(x) + * f(n,x) = ---------- [ q(l,n) + i*p(l,n) ] -------- + * sqrt(2*pi) l-n-1 + * x * - * cos sin + * p,q are polynomial coefficients in Rayleigh's formula (see below), + * and the domain of F(x) is extended to negative values by letting + * F(-x) = pow(-1,l)*F(x). * - * c(0,0) = 0 c(0,0) = 1 - * c(1,0) = 0 c(1,0) = 1 - * c(1,1) = -1 c(1,1) = 0 - * */ -#ifdef __DEBUG - assert(l >= 0 && n >= 0); - assert(l <= 17 && "Impl::polycoef: some coefficients exceed LLONG_MAX (2^63-1) for l >= 18"); -#endif - - if (of_sine) + * Note that given l & n, q(l,n) and p(l,n) cannot be both non-zero. + * Therefore, each FFT input array is either purely real or purely + * imaginary, which suggests the use of real-input FFT. + * + */ + assert(l >= 0); + assert(ngrid > 1); + assert(p <= 2); + + const double pi = std::acos(-1.0); + const int n = ngrid - 1; + const double dx = cutoff / n; + const double dy = pi / cutoff; + const double pref = dx / std::sqrt(2. * pi); + + // temporary storage for the output (in order to support in-place transform) + std::vector tmp(ngrid); + + // The l-th order spherical Bessel function of the first kind can be expressed as + // + // sin(x)*P(l,x) + cos(x)*Q(l,x) + // j (x) = ----------------------------- + // l l+1 + // x + // + // where P(l,x) and Q(l,x) are polynomials of degree no more than l. Their polynomial + // coefficients follow the same recurrence relation + // + // c(l,m) = (2l-1) * c(l-1,m) - c(l-2,m-2) + // + // with different initial conditions: + // + // cos sin + // + // c(0,0) = 0 c(0,0) = 1 + // c(1,0) = 0 c(1,0) = 1 + // c(1,1) = -1 c(1,1) = 0 + // + std::vector> c((l+1) * (l+2) / 2); // cos->real; sin->imag + auto idx = [](int ll, int m) { return (ll+1)*ll/2 + m; }; + + c[idx(0, 0)] = {0, 1}; + if (l > 0) { - if (n % 2 == 1 || n > l) - { - return 0; - } - if (l == 0 && n == 0) - { - return 1; - } - if (l == 1 && n == 0) - { - return 1; - } + c[idx(1, 0)] = {0, 1}; + c[idx(1, 1)] = {-1, 0}; } - else + + for (int ll = 2; ll <= l; ++ll) { - if (n % 2 == 0 || n > l) - { - return 0; - } - if (l == 1 && n == 1) + for (int m = 0; m < ll; ++m) { - return -1; + c[idx(ll,m)] = (2*ll-1.0) * c[idx(ll-1, m)] - (m >= 2 ? c[idx(ll-2, m-2)] : 0); } + c[idx(ll,ll)] = - c[idx(ll-2, ll-2)]; } - return (2 * l - 1) * polycoef(of_sine, l - 1, n) - (n >= 2 ? polycoef(of_sine, l - 2, n - 2) : 0); -} - -void SphericalBesselTransformer::Impl::radrfft_base(const int l, - const int ngrid, - const double cutoff, - const double* const in, - double* const out, - const int p) -{ - // this function does not support in-place transform (but radrfft does) -#ifdef __DEBUG - assert(in != out); -#endif - - int n = ngrid - 1; - double dx = cutoff / n; - double dy = PI / cutoff; - double pref = dx / std::sqrt(2. * PI); - - std::fill(out, out + ngrid, 0.0); - - // rfft buffer (f_) allocation and plan creation - rfft_prepare(2 * n); - - // introduced to help manipulate f_ ( double(*)[2] ) as an array of double - double* f = &f_[0][0]; + _rfft_prepare(2 * n); + bool is_imag = true; + int sign = -1; for (int m = 0; m <= l; ++m) { // m even --> sin; f[2*n-i] = -f[i]; out += -imag(rfft(f)) / y^(l+1-m) // m odd --> cos; f[2*n-i] = +f[i]; out += +real(rfft(f)) / y^(l+1-m) - bool flag = (m % 2 == 0); - - long long int sincos_coef = polycoef(flag, l, m); + const double coef = reinterpret_cast(c[idx(l,m)])[is_imag]; - f[0] = f[n] = 0.0; + f_[0] = f_[n] = 0.0; for (int i = 1; i != n; ++i) { - f[i] = pref * sincos_coef * in[i] * std::pow(i * dx, m + 1 - l - p); - f[2 * n - i] = flag ? -f[i] : f[i]; + f_[i] = pref * coef * in[i] * std::pow(i * dx, m + 1 - l - p); + f_[2 * n - i] = sign * f_[i]; } - rfft_in_place(); + fftw_execute(rfft_plan_); // perform in-place rfft on f_ - // summing up the series by ( ... ( ( g0/y + g1 )/y + g2 )/y + ... + gl )/y - // out[0] is handled independently + // sum up the series by ( ... ( ( g0/y + g1 )/y + g2 )/y + ... + gl )/y + // out[0] is handled later by direct integration for (int j = 1; j <= n; ++j) { - out[j] = (out[j] + (flag ? -f_[j][1] : f_[j][0])) / (j * dy); + tmp[j] = (tmp[j] + sign * f_[2*j + is_imag]) / (j * dy); } + + is_imag = !is_imag; + sign = -sign; } // out[0] is done by direct integration @@ -254,293 +256,225 @@ void SphericalBesselTransformer::Impl::radrfft_base(const int l, { for (int i = 0; i <= n; ++i) { - out[0] += 2. * pref * in[i] * std::pow(i * dx, 2 - p); // p <= 2 is required! + tmp[0] += 2.0 * pref * in[i] * std::pow(i*dx, 2-p); // p <= 2 is required here } } -} - -void SphericalBesselTransformer::Impl::radrfft(const int l, - const int ngrid, - const double cutoff, - const double* const in, - double* const out, - const int p, - const bool deriv) -{ - /* - * An l-th order spherical Bessel transform F(x) -> G(y) can be expressed in terms of Fourier transforms: - * - * l - * --- 1 / +inf -iyx - * G(y) = \ ------- Re | dr f(n,x) e - * / l+1-n / -inf - * --- y - * n=0 - * - * where - * - * 1 F(x) - * f(n,x) = ---------- [ c(l,n) + i*s(l,n) ] -------- - * sqrt(2*pi) l-n-1 , - * x - * - * c(l,n) / s(l,n) are sin / cos coefficients from polycoef, and - * the domain of F(x) is extended to negative values by defining F(-x) = pow(-1,l)*F(x). - * - * With an appropriate grid, the Fourier transform can be approximated by a discrete Fourier transform. - * Note that given l & n, c(l,n) and s(l,n) cannot be both non-zero. Therefore, each FFT input - * array is either purely real or purely imaginary, which suggests the use of real-input FFT. - * - * If deriv == true, dG(y)/dy is calculated instead of G(y). This is done by using the recurrence - * relation of j_l(x) to convert the original transform to two Spherical Bessel transforms of order - * l-1 and l+1 respectively. - * */ -#ifdef __DEBUG - assert(l >= 0); - assert(ngrid > 1); - assert(p <= 2); -#endif - - double* out_tmp = new double[deriv && l > 0 ? 2 * ngrid : ngrid]; - int n_direct = 0; - - if (deriv) - { - if (l == 0) - { - radrfft_base(1, ngrid, cutoff, in, out_tmp, p - 1); - std::for_each(out_tmp, out_tmp + ngrid, [](double& x) { x = -x; }); - } - else - { - radrfft_base(l - 1, ngrid, cutoff, in, out_tmp, p - 1); - radrfft_base(l + 1, ngrid, cutoff, in, &out_tmp[ngrid], p - 1); - std::transform(out_tmp, out_tmp + ngrid, &out_tmp[ngrid], out_tmp, - [l](double x, double y) { return (l * x - (l + 1) * y) / (2 * l + 1); }); - } - - n_direct = static_cast(ngrid * std::pow(1e-8, 1. / (l + 1))); - } - else - { - radrfft_base(l, ngrid, cutoff, in, out_tmp, p); - n_direct = (l == 0) ? 0 : static_cast(ngrid * std::pow(1e-8, 1. / l)); - } // FFT-based method does not yield accurate results for small y at high l // use numerical integration in this case + const int n_direct = (l == 0) ? 0 : static_cast(ngrid * std::pow(1e-8, 1.0/l)); if (n_direct > 0) { - double dx = cutoff / (ngrid - 1); - double dy = PI / cutoff; - double* grid_in = new double[ngrid]; - double* grid_out = new double[n_direct]; - std::for_each(grid_in, grid_in + ngrid, [&](double& x) { x = (&x - grid_in) * dx; }); - std::for_each(grid_out, grid_out + n_direct, [&](double& y) { y = ((&y - grid_out) + 1) * dy; }); + std::vector buffer(ngrid + n_direct); + double* grid_in = buffer.data(); + double* grid_out = grid_in + ngrid; - direct(l, ngrid, grid_in, in, n_direct, grid_out, &out_tmp[1], p, deriv); + std::for_each(grid_in, grid_in + ngrid, + [&](double& x) { x = (&x - grid_in) * dx; }); + std::for_each(grid_out, grid_out + n_direct, + [&](double& y) { y = ((&y - grid_out) + 1) * dy; }); - delete[] grid_in; - delete[] grid_out; + direct(l, ngrid, grid_in, in, n_direct, grid_out, &tmp[1], p); } - std::memcpy(out, out_tmp, ngrid * sizeof(double)); - delete[] out_tmp; + std::copy(tmp.begin(), tmp.end(), out); + + if (!cache_enabled_) + { + _rfft_clear(); + } } -void SphericalBesselTransformer::Impl::direct(const int l, - const int ngrid_in, - const double* const grid_in, - const double* const in, - const int ngrid_out, - const double* const grid_out, - double* const out, - const int p, - const bool deriv) + +void SphericalBesselTransformer::Impl::direct( + const int l, + const int ngrid_in, + const double* const grid_in, + const double* const in, + const int ngrid_out, + const double* const grid_out, + double* const out, + const int p +) { -#ifdef __DEBUG assert(p <= 2); - assert(grid_in[0] >= 0.0 && std::is_sorted(grid_in, grid_in + ngrid_in, std::less_equal())); - assert(grid_out[0] >= 0.0 && std::is_sorted(grid_out, grid_out + ngrid_out, std::less_equal())); -#endif + assert(ngrid_in > 1 && ngrid_out > 0); + assert(grid_in[0] >= 0.0 && grid_out[0] >= 0.0); + assert(std::is_sorted(grid_in, grid_in + ngrid_in, std::less_equal())); + assert(std::is_sorted(grid_out, grid_out + ngrid_out, std::less_equal())); - double* buffer = new double[3 * ngrid_in]; + std::vector buffer(3 * ngrid_in); + double* rab = buffer.data(); + double* tmp = rab + ngrid_in; // integrand without the jl part + double* integrand = tmp + ngrid_in; // integrand - // NOTE: std::adjacent_difference returns an array of the same size as the input array - // with rab[0] = grid_in[0] and rab[i] = grid_in[i] - grid[i-1] for i > 0 - double* rab = buffer; std::adjacent_difference(grid_in, grid_in + ngrid_in, rab); - // integrand without the jl (or jl') part - // note that (d/dy)jl(y*x) = x * (jl')(y*x), hence the extra power of x - double* itgpart = buffer + ngrid_in; - std::memcpy(itgpart, in, ngrid_in * sizeof(double)); - std::for_each(itgpart, itgpart + ngrid_in, [&](double& x) { x *= std::pow(grid_in[&x - itgpart], 2 - p + deriv); }); + std::copy(in, in + ngrid_in, tmp); + std::for_each(tmp, tmp + ngrid_in, + [&](double& x) { x *= std::pow(grid_in[&x - tmp], 2 - p); }); - // there's no need to use a temporary output array even if the transform is in-place - // because "in" is not referenced after the construction of itgpart. + // compute spherical Bessel function on the grid and store the results in jl_ + // (will be cleared at the end of this function if cache is disabled) + _tabulate(l, ngrid_in, grid_in, ngrid_out, grid_out); - // cache the jl or jl' values for potential subsequent transforms on the same grid - cache(l, ngrid_in, grid_in, ngrid_out, grid_out, deriv); - - double* integrand = buffer + 2 * ngrid_in; - for (int i_out = 0; i_out != ngrid_out; ++i_out) + for (int j = 0; j < ngrid_out; ++j) { - std::transform(itgpart, itgpart + ngrid_in, &jl_[i_out * ngrid_in_], integrand, std::multiplies()); - out[i_out] = ModuleBase::Integral::simpson(ngrid_in, integrand, &rab[1]); + double* jl = &jl_[j * grid_in_.size()]; + std::transform(tmp, tmp + ngrid_in, jl, integrand, std::multiplies()); + out[j] = ModuleBase::Integral::simpson(ngrid_in, integrand, &rab[1]); } - double pref = std::sqrt(2.0 / ModuleBase::PI); + const double pref = std::sqrt(2.0 / std::acos(-1.0)); std::for_each(out, out + ngrid_out, [pref](double& x) { x *= pref; }); - delete[] buffer; + if (!cache_enabled_) + { + _table_clear(); + } } -void SphericalBesselTransformer::Impl::rfft_in_place() + +void SphericalBesselTransformer::Impl::_rfft_prepare(const int n) { - fftw_execute(rfft_plan_); + if (n != sz_planned_) + { + if (f_) + { + fftw_free(f_); + } + f_ = fftw_alloc_real(sizeof(double) * 2 * (n/2 + 1)); + // see FFTW documentation "one-dimensional DFTs of real data" + + if (rfft_plan_) + { + fftw_destroy_plan(rfft_plan_); + } + auto* out = reinterpret_cast(f_); // in-place transform + rfft_plan_ = fftw_plan_dft_r2c_1d(n, f_, out, fftw_plan_flag_); + + sz_planned_ = n; + } } -void SphericalBesselTransformer::Impl::rfft_prepare(const int sz) + +void SphericalBesselTransformer::Impl::_tabulate( + const int l, + const int ngrid_in, + const double* const grid_in, + const int ngrid_out, + const double* const grid_out +) { - if (sz != sz_planned_) + const bool is_cached = + cache_enabled_ && l == l_ + && ngrid_in <= grid_in_.size() && ngrid_out <= grid_out_.size() + && std::equal(grid_in, grid_in + ngrid_in, grid_in_.begin()) + && std::equal(grid_out, grid_out + ngrid_out, grid_out_.begin()); + + if (is_cached) { - // if a new FFT size is requested, - // reallocate the buffer and recreate the plan. - fftw_free(f_); - f_ = (fftw_complex*)fftw_malloc(sizeof(fftw_complex) * (sz / 2 + 1)); - sz_planned_ = sz; - fftw_destroy_plan(rfft_plan_); - rfft_plan_ = fftw_plan_dft_r2c_1d(sz, &f_[0][0], f_, fftw_plan_flag_); + return; } - else if (!rfft_plan_) + + l_ = l; + grid_in_ = std::vector(grid_in, grid_in + ngrid_in); + grid_out_ = std::vector(grid_out, grid_out + ngrid_out); + jl_.resize(grid_in_.size() * grid_out_.size()); + + for (int j = 0; j < ngrid_out; ++j) { - // if the existing buffer already has the requested size but no plan is available - rfft_plan_ = fftw_plan_dft_r2c_1d(sz, &f_[0][0], f_, fftw_plan_flag_); + ModuleBase::Sphbes::sphbesj(ngrid_in, grid_in, grid_out[j], l, &jl_[j * ngrid_in]); } } -void SphericalBesselTransformer::Impl::set_fftw_plan_flag(const unsigned new_flag) + +void SphericalBesselTransformer::Impl::_rfft_clear() { -#ifdef __DEBUG - assert(new_flag == FFTW_ESTIMATE || new_flag == FFTW_MEASURE); -#endif - if (new_flag != fftw_plan_flag_) + if (rfft_plan_) { fftw_destroy_plan(rfft_plan_); rfft_plan_ = nullptr; - fftw_plan_flag_ = new_flag; } -} - -void SphericalBesselTransformer::Impl::cache(const int l, - const int ngrid_in, - const double* const grid_in, - const int ngrid_out, - const double* const grid_out, - const bool deriv) -{ - bool is_cached = deriv == is_deriv_ && l == l_ && ngrid_in <= ngrid_in_ && ngrid_out <= ngrid_out_ - && std::equal(grid_in, grid_in + ngrid_in, grid_in_) - && std::equal(grid_out, grid_out + ngrid_out, grid_out_); - if (!is_cached) + if (f_) { - delete[] jl_; - delete[] grid_in_; - delete[] grid_out_; - - is_deriv_ = deriv; - l_ = l; - ngrid_in_ = ngrid_in; - ngrid_out_ = ngrid_out; - - grid_in_ = new double[ngrid_in]; - grid_out_ = new double[ngrid_out]; - std::memcpy(grid_in_, grid_in, ngrid_in * sizeof(double)); - std::memcpy(grid_out_, grid_out, ngrid_out * sizeof(double)); - - typedef void(*FuncType)(int, const double*, double, int, double*); - FuncType f = is_deriv_ ? static_cast(ModuleBase::Sphbes::dsphbesj) : - static_cast(ModuleBase::Sphbes::sphbesj); - - jl_ = new double[ngrid_in * ngrid_out]; - for (int i_out = 0; i_out != ngrid_out; ++i_out) - { - f(ngrid_in, grid_in, grid_out[i_out], l, &jl_[i_out * ngrid_in]); - } + fftw_free(f_); + f_ = nullptr; } + + sz_planned_ = 0; } -void SphericalBesselTransformer::Impl::fft_clear() + +void SphericalBesselTransformer::Impl::_table_clear() { - if (rfft_plan_) fftw_destroy_plan(rfft_plan_); - rfft_plan_ = nullptr; + std::vector().swap(grid_in_); + std::vector().swap(grid_out_); + std::vector().swap(jl_); +} - if (f_) fftw_free(f_); - f_ = nullptr; - sz_planned_ = -1; - fftw_plan_flag_ = FFTW_ESTIMATE; +size_t SphericalBesselTransformer::Impl::heap_usage() const +{ + return (grid_in_.capacity() + grid_out_.capacity() + jl_.capacity() + + sz_planned_) * sizeof(double); } -//====================================================================== -// -// Interface Class -// -//====================================================================== -SphericalBesselTransformer::SphericalBesselTransformer(): impl_(new Impl) {} -SphericalBesselTransformer::SphericalBesselTransformer(std::nullptr_t): impl_(nullptr) {} - -void SphericalBesselTransformer::radrfft(const int l, - const int ngrid, - const double cutoff, - const double* const in, - double* const out, - const int p, - const bool deriv) const + +void SphericalBesselTransformer::Impl::clear() { -#ifdef __DEBUG - assert(impl_ && "SphericalBesselTransformer not initialized!"); -#endif - impl_->radrfft(l, ngrid, cutoff, in, out, p, deriv); + _rfft_clear(); + _table_clear(); } -void SphericalBesselTransformer::direct(const int l, - const int ngrid_in, - const double* const grid_in, - const double* const in, - const int ngrid_out, - const double* const grid_out, - double* const out, - const int p, - const bool deriv) const + +//********************************************************************** +// Interface +//********************************************************************** +SphericalBesselTransformer::SphericalBesselTransformer(const bool cache_enabled) + : impl_(new Impl(cache_enabled)) +{} + + +void SphericalBesselTransformer::radrfft( + const int l, + const int ngrid, + const double cutoff, + const double* const in, + double* const out, + const int p +) const { -#ifdef __DEBUG - assert(impl_ && "SphericalBesselTransformer not initialized!"); -#endif - impl_->direct(l, ngrid_in, grid_in, in, ngrid_out, grid_out, out, p, deriv); + impl_->radrfft(l, ngrid, cutoff, in, out, p); } -void SphericalBesselTransformer::set_fftw_plan_flag(const unsigned new_flag) const + +void SphericalBesselTransformer::direct( + const int l, + const int ngrid_in, + const double* const grid_in, + const double* const in, + const int ngrid_out, + const double* const grid_out, + double* const out, + const int p +) const { -#ifdef __DEBUG - assert(impl_ && "SphericalBesselTransformer not initialized!"); -#endif - impl_->set_fftw_plan_flag(new_flag); + impl_->direct(l, ngrid_in, grid_in, in, ngrid_out, grid_out, out, p); } -void SphericalBesselTransformer::fft_clear() const + +size_t SphericalBesselTransformer::heap_usage() const { -#ifdef __DEBUG - assert(impl_ && "SphericalBesselTransformer not initialized!"); -#endif - impl_->fft_clear(); + return impl_->heap_usage(); } -void SphericalBesselTransformer::init() + +void SphericalBesselTransformer::clear() { - if (!impl_) impl_.reset(new Impl); + impl_->clear(); } + } // namespace ModuleBase diff --git a/source/module_base/spherical_bessel_transformer.h b/source/module_base/spherical_bessel_transformer.h index 4ee2f4d571..5a0a4b6663 100644 --- a/source/module_base/spherical_bessel_transformer.h +++ b/source/module_base/spherical_bessel_transformer.h @@ -1,7 +1,6 @@ #ifndef SPHERICAL_BESSEL_TRANSFORMER_H_ #define SPHERICAL_BESSEL_TRANSFORMER_H_ -#include #include #include @@ -9,11 +8,11 @@ namespace ModuleBase { /** - * @brief A class to perform spherical Bessel transforms. + * @brief A class that provides spherical Bessel transforms. * - * @note This class is implemented as an opaque shared pointer. - * Copy-constructed or assigned objects share the same - * underlying implementation class object. + * @note This class is implemented as an opaque shared pointer. The underlying + * object of the implementation class, which may cache some tabulated function + * values, is shared via copy-construction and copy-assignment. * * The spherical Bessel transform of a function F(x) is defined as * @@ -23,7 +22,7 @@ namespace ModuleBase * * where * - * j + * j * l * * is the l-th order spherical Bessel function of the first kind. @@ -35,59 +34,53 @@ namespace ModuleBase * * and, on finish, fills the output array with * - * out[j] = G(y[j]) or out[j] = dG(y[j])/dy + * out[j] = G(y[j]) * * * Usage: * + * // cache is disabled by default * SphericalBesselTransformer sbt; * - * // Usage 1: FFT-based method + * // cache enabled mode + * // faster for multiple transforms with the same size & order + * SphericalBesselTransformer sbt2(true); * - * // Default FFTW planner flag is FFTW_ESTIMATE - * // which is suitable for handling tasks of different sizes. - * sbt.radrfft(0, 2000, ...); - * sbt.radrfft(1, 3000, ...); - * sbt.radrfft(2, 4000, ...); + * //--------------------------------------------------------------------- + * // FFT-based algorithm + * //--------------------------------------------------------------------- + * // basic usage + * sbt.radrfft(l, ngrid, cutoff, in, out); * - * // The following flag leads to optimized FFT algorithms at the cost of - * // introducing large overhead during planning the FFTs. - * sbt.set_fftw_plan_flag(FFTW_MEASURE) + * // perform SBT on F(r) with input values r*F(r) + * sbt.radrfft(l, ngrid, cutoff, in, out, 1); * - * // FFTW plan is created at the first run - * // and reused for consecutive same-sized transforms. - * sbt.radrfft(0, 5000, ...); - * sbt.radrfft(1, 5000, ...); - * sbt.radrfft(2, 5000, ...); + * //--------------------------------------------------------------------- + * // numerical integration (Simpson's rule) + * //--------------------------------------------------------------------- + * // basic usage + * sbt.direct(l, ngrid_in, grid_in, value_in, ngrid_out, grid_out, value_out); * - * - * // Usage 2: Numerical integration (Simpson's rule) - * - * ModuleBase::SphericalBesselTransformer::direct( - * l, // order of transform - * ngrid_in, // number of input grid points - * grid_in, // input grid - * value_in, // input values - * ngrid_out, // number of output grid points - * grid_out, // output grid - * value_out // transformed values on the output grid - * ); + * // perform SBT on F(r) with input values r^2*F(r) + * sbt.direct(l, ngrid_in, grid_in, value_in, ngrid_out, grid_out, value_out, 2); * */ class SphericalBesselTransformer { public: - SphericalBesselTransformer(); - SphericalBesselTransformer(std::nullptr_t); + SphericalBesselTransformer(const bool cache_enabled = false); + ~SphericalBesselTransformer() = default; + SphericalBesselTransformer(SphericalBesselTransformer const&) = default; + SphericalBesselTransformer(SphericalBesselTransformer &&) = default; + SphericalBesselTransformer& operator=(const SphericalBesselTransformer&) = default; - ~SphericalBesselTransformer() = default; + SphericalBesselTransformer& operator=(SphericalBesselTransformer&&) = default; /** - * @brief Performs an l-th order spherical Bessel transform via real-input fast Fourier transforms. + * @brief Spherical Bessel transform via fast Fourier transforms. * - * This function computes the spherical Bessel transform F(x) -> G(y) (or G's derivative) - * with input values + * This function computes the spherical Bessel transform F(x) -> G(y) with input * * p * in[i] = x [i] F(x[i]) @@ -98,106 +91,91 @@ class SphericalBesselTransformer * x[i] = i * ------- i = 0, 1, 2,..., ngrid-1. * ngrid-1 * - * On finish, out[j] = G(y[j]) or dG(y[j])/dy where + * On finish, out[j] = G(y[j]) where * * pi * y[j] = j * ------ j = 0, 1, 2,..., ngrid-1. * cutoff * - * @param[in] l order off the transform - * @param[in] ngrid size of the input array - * @param[in] cutoff cutoff distance of input grid - * @param[in] in input values - * @param[out] out transformed values - * @param[in] p exponent of the extra power term in input values, must not exceed 2 - * @param[in] deriv if true, the derivative of the transform is computed + * @param[in] l order of the transform + * @param[in] ngrid number of grid points (same for input and output) + * @param[in] cutoff cutoff distance of input grid + * @param[in] in input values + * @param[out] out transformed values + * @param[in] p exponent of the extra power term in input values + * (must not exceed 2) * - * @note This function does not allocate memory for output; it must be pre-allocated. - * @note F(x) is supposed to be exactly zero at and after cutoff. Results would make - * no sense if the input is truncated at a place where F(x) is still significantly - * non-zero. + * @note F(x) is supposed to be exactly zero at and after cutoff. Results would + * make no sense if the input is truncated at a place where F(x) is still + * significantly non-zero. * @note FFT-based algorithm is not accurate for high l at small y. Numerical - * integration is automatically invoked to handle this case. + * integration via Simpson's rule is implicitly invoked to handle this case. + * @note p is restricted to p <= 2 in order to avoid the situation that one has to + * determine x^2*F(x) at x = 0 from x[i]^p*F(x[i]). */ - void radrfft(const int l, - const int ngrid, - const double cutoff, - const double* const in, - double* const out, - const int p = 0, - const bool deriv = false + void radrfft( + const int l, + const int ngrid, + const double cutoff, + const double* const in, + double* const out, + const int p = 0 ) const; + /** - * @brief Performs an l-th order spherical Bessel transform via numerical integration with Simpson's rule. + * @brief Spherical Bessel transform via numerical integration with Simpson's rule. * - * This function computes the spherical Bessel transform F(x) -> G(y) (or G's derivative) - * with input values + * This function computes the spherical Bessel transform F(x) -> G(y) with input * * p * in[i] = x [i] F(x[i]) * - * where p <= 2 is an integer. On finish, out[j] = G(y[j]) or dG(y[j])/dy. - * x & y are specified by grid_in & grid_out, respectively. + * where p <= 2 is an integer. On finish, out[j] = G(y[j]). * * @param[in] l order of the transform - * @param[in] ngrid_in size of the input array + * @param[in] ngrid_in number of the input grid points * @param[in] grid_in input grid * @param[in] in input values - * @param[in] ngrid_out size of the output array + * @param[in] ngrid_out number of the output grid points * @param[in] grid_out output grid * @param[out] out transformed values on the output grid - * @param[in] p exponent of the extra power term in input values, must not exceed 2 - * @param[in] deriv if true, the derivative of the transform is computed + * @param[in] p exponent of the extra power term in input values + * (must not exceed 2) * - * @note This function does not allocate memory for output; it must be pre-allocated. * @note Even if the input grid forms a good sampling of F(x), results would still be * inaccurate for very large y values (y*dx ~ pi) because the oscillation of * j_l(y*x) in this case is poorly sampled, in which case Simpson's 1/3 rule * could be a bad approximation. * @note p is restricted to p <= 2 in order to avoid the situation that one has to * determine x^2*F(x) at x = 0 from x[i]^p*F(x[i]). + * */ - void direct(const int l, - const int ngrid_in, - const double* const grid_in, - const double* const in, - const int ngrid_out, - const double* const grid_out, - double* const out, - const int p = 0, - const bool deriv = false + void direct( + const int l, + const int ngrid_in, + const double* const grid_in, + const double* const in, + const int ngrid_out, + const double* const grid_out, + double* const out, + const int p = 0 ) const; - /** - * @brief Sets the FFTW planner flag. - * - * Accepted flags include FFTW_MEASURE and FFTW_ESTIMATE: - * - * - FFTW_MEASURE yields optimized FFT algorithm at the cost of large overhead; - * - FFTW_ESTIMATE yields less optimized FFT algorithm with much less overhead. - * - * @param[in] new_flag FFTW planner flag, FFTW_MEASURE or FFTW_ESTIMATE - * - * @note Saved fftw_plan will be immediately destroyed if it was created with - * a different flag from new_flag. - */ - void set_fftw_plan_flag(const unsigned new_flag) const; - /// Clears cached FFTW plan. - void fft_clear() const; + /// total heap usage (in bytes) from the FFTW buffer and tabulated jl + size_t heap_usage() const; - /// Initializes impl_ if it is nullptr; does nothing otherwise. - void init(); + /// clear the FFTW plan & buffer as well as the tabulated jl + void clear(); - /// Returns whether impl_ is ready to use. - bool is_ready() const { return impl_.get(); } + /// check if two objects share the same underlying implementation object + bool operator==(const SphericalBesselTransformer& rhs) const { return impl_ == rhs.impl_; } - /// Returns whether two objects share the same underlying Impl object. - inline bool operator==(SphericalBesselTransformer const& rhs) const { return this->impl_ == rhs.impl_; } private: - class Impl; // forward declaration for detailed implementation class + + class Impl; // forward declaration std::shared_ptr impl_; }; diff --git a/source/module_base/test/spherical_bessel_transformer_test.cpp b/source/module_base/test/spherical_bessel_transformer_test.cpp index 0c411db02f..b282736160 100644 --- a/source/module_base/test/spherical_bessel_transformer_test.cpp +++ b/source/module_base/test/spherical_bessel_transformer_test.cpp @@ -43,9 +43,9 @@ class SphericalBesselTransformTest : public ::testing::Test void TearDown(); /// Gets the maximum absolute element-wise difference between two arrays - double max_diff(const int sz, const double* const arr1, const double* const arr2); + static double max_diff(int sz, const double* arr1, const double* arr2); - int sz_max = 10000; ///< size of each buffer + const int sz_max = 10000; ///< size of each buffer double* buffer = nullptr; ///< buffer for all arrays below double* f = nullptr; ///< input array @@ -54,7 +54,7 @@ class SphericalBesselTransformTest : public ::testing::Test double* grid_in = nullptr; ///< input grid double* grid_out = nullptr; ///< output grid - double tol = 1e-9; ///< tolerance for element-wise numerical error + const double tol = 1e-9; ///< tolerance for element-wise numerical error }; void SphericalBesselTransformTest::SetUp() @@ -73,7 +73,7 @@ void SphericalBesselTransformTest::TearDown() delete[] buffer; } -double SphericalBesselTransformTest::max_diff(const int sz, const double* const arr1, const double* const arr2) +double SphericalBesselTransformTest::max_diff(int sz, const double* arr1, const double* arr2) { double diff = 0.0; double tmp = 0.0; @@ -99,13 +99,13 @@ TEST_F(SphericalBesselTransformTest, RadrfftBasic) * first : 2*sqrt(2/pi) * 4k / (k^2+1)^3. * second: 2*sqrt(2/pi) * 4k^2 / (k^2+1)^3. * */ - int sz = 10000; + const int sz = 10000; assert(sz <= sz_max); - double dr = 0.01; - double rcut = dr * (sz - 1); - double dk = PI / rcut; - double pref = std::sqrt(2. / PI) * 2.; + const double dr = 0.01; + const double rcut = dr * (sz - 1); + const double dk = PI / rcut; + const double pref = std::sqrt(2. / PI) * 2.; SphericalBesselTransformer sbt; @@ -153,16 +153,15 @@ TEST_F(SphericalBesselTransformTest, RadrfftImplicitExponent) * * 48*sqrt(2/pi) * k^2 / (k^2+1)^4. * */ - int sz = 5000; + const int sz = 5000; assert(sz <= sz_max); - double dr = 0.02; - double rcut = dr * (sz - 1); - double dk = PI / rcut; - double pref = std::sqrt(2. / PI) * 48.; + const double dr = 0.02; + const double rcut = dr * (sz - 1); + const double dk = PI / rcut; + const double pref = std::sqrt(2. / PI) * 48.; - SphericalBesselTransformer sbt; - sbt.set_fftw_plan_flag(FFTW_MEASURE); + SphericalBesselTransformer sbt(true); for (int i = 0; i != sz; ++i) { @@ -191,23 +190,22 @@ TEST_F(SphericalBesselTransformTest, RadrfftVariableSize) * * 48*sqrt(2/pi) * k^2 / (k^2+1)^4. * */ - double dr = 0.02; - double pref = std::sqrt(2. / PI) * 48.; + const double dr = 0.02; + const double pref = std::sqrt(2. / PI) * 48.; SphericalBesselTransformer sbt; - sbt.set_fftw_plan_flag(FFTW_ESTIMATE); for (int sz = 5000; sz <= sz_max; sz += 1000) { - double rcut = dr * (sz - 1); for (int i = 0; i != sz; ++i) { double r = i * dr; f[i] = r * r * std::exp(-r); } - double dk = PI / rcut; + const double rcut = dr * (sz - 1); + const double dk = PI / rcut; for (int i = 0; i != sz; ++i) { double k = dk * i; @@ -227,14 +225,13 @@ TEST_F(SphericalBesselTransformTest, RadrfftInPlace) * * sqrt(2)/16 * k^2 * exp(-k^2/4) * */ - double dr = 0.02; - double pref = std::sqrt(2.) / 16.; + const double dr = 0.02; + const double pref = std::sqrt(2.) / 16.; SphericalBesselTransformer sbt; - sbt.set_fftw_plan_flag(FFTW_ESTIMATE); - double sz = 10000; - double rcut = dr * (sz - 1); + const double sz = 10000; + const double rcut = dr * (sz - 1); for (int i = 0; i != sz; ++i) { double r = i * dr; @@ -262,16 +259,16 @@ TEST_F(SphericalBesselTransformTest, DirectBasic) * first : 2*sqrt(2/pi) * 4k / (k^2+1)^3. * second: 2*sqrt(2/pi) * 4k^2 / (k^2+1)^3. * */ - int sz_in = 7000; - int sz_out = 5000; + const int sz_in = 7000; + const int sz_out = 5000; assert(sz_in <= sz_max && sz_out <= sz_max); - double dr = 0.007; - double dk = 0.013; + const double dr = 0.007; + const double dk = 0.013; std::for_each(grid_in, grid_in + sz_in, [&](double& x) { x = (&x - grid_in) * dr; }); std::for_each(grid_out, grid_out + sz_out, [&](double& x) { x = (&x - grid_out) * dk; }); - double pref = std::sqrt(2. / PI) * 2.; + const double pref = std::sqrt(2. / PI) * 2.; std::for_each(f, f + sz_in, [&](double& x) { double r = (&x - f) * dr; @@ -318,22 +315,22 @@ TEST_F(SphericalBesselTransformTest, DirectImplicitExponent) * * 48*sqrt(2/pi) * k^2 / (k^2+1)^4. * */ - int sz_in = 7000; - int sz_out = 6000; + const int sz_in = 7000; + const int sz_out = 6000; assert(sz_in <= sz_max && sz_out <= sz_max); - double dr = 0.007; - double dk = 0.011; + const double dr = 0.007; + const double dk = 0.011; std::for_each(grid_in, grid_in + sz_in, [&](double& x) { x = (&x - grid_in) * dr; }); std::for_each(grid_out, grid_out + sz_out, [&](double& x) { x = (&x - grid_out) * dk; }); - double pref = std::sqrt(2. / PI) * 48.; + const double pref = std::sqrt(2. / PI) * 48.; std::for_each(g_ref, g_ref + sz_out, [&](double& y) { double k = (&y - g_ref) * dk; y = pref * k * k / std::pow(k * k + 1, 4); }); - SphericalBesselTransformer sbt; + SphericalBesselTransformer sbt(true); for (int p = -2; p <= 2; ++p) { @@ -356,12 +353,12 @@ TEST_F(SphericalBesselTransformTest, DirectInPlace) * * sqrt(2)/16 * k^2 * exp(-k^2/4) * */ - int sz_in = 7000; - int sz_out = 7000; + const int sz_in = 7000; + const int sz_out = 7000; assert(sz_in <= sz_max && sz_out == sz_in); - double dr = 0.011; - double dk = 0.007; + const double dr = 0.011; + const double dk = 0.007; std::for_each(grid_in, grid_in + sz_in, [&](double& x) { x = (&x - grid_in) * dr; }); std::for_each(grid_out, grid_out + sz_out, [&](double& x) { x = (&x - grid_out) * dk; }); @@ -370,7 +367,7 @@ TEST_F(SphericalBesselTransformTest, DirectInPlace) x = r * r * std::exp(-r * r); }); - double pref = std::sqrt(2.) / 16.; + const double pref = std::sqrt(2.) / 16.; std::for_each(g_ref, g_ref + sz_out, [&](double& y) { double k = (&y - g_ref) * dk; y = pref * k * k * std::exp(-k * k / 4); @@ -389,13 +386,13 @@ TEST_F(SphericalBesselTransformTest, HighOrder) * r^l*exp(-r^2) using radrfft and direct with some high l, * and check the consistency between their results. * */ - int l = 6; - int sz = 5000; + const int l = 6; + const int sz = 5000; assert(sz <= sz_max); - double dr = 0.01; - double rcut = dr * (sz - 1); - double dk = PI / rcut; + const double dr = 0.01; + const double rcut = dr * (sz - 1); + const double dk = PI / rcut; std::for_each(grid_in, grid_in + sz, [&](double& x) { x = (&x - grid_in) * dr; }); std::for_each(grid_out, grid_out + sz, [&](double& x) { x = (&x - grid_out) * dk; }); @@ -417,6 +414,52 @@ TEST_F(SphericalBesselTransformTest, HighOrder) EXPECT_LT(max_diff(sz / 2, g_ref, g), tol); } +TEST_F(SphericalBesselTransformTest, HeapUsage) +{ + /* + * Tests the setter and getter of the planner flag for FFTW plan + * creation. + * */ + const int sz = 2000; + assert(sz <= sz_max); + + const double dr = 0.01; + const double rcut = dr * (sz - 1); + + SphericalBesselTransformer sbt_no_cache(false); + SphericalBesselTransformer sbt_cached(true); + + EXPECT_EQ(sbt_no_cache.heap_usage(), 0); + EXPECT_EQ(sbt_cached.heap_usage(), 0); + + for (int i = 0; i != sz; ++i) + { + f[i] = std::exp(-i * dr); + } + + sbt_no_cache.radrfft(0, sz, rcut, f, g, 0); + sbt_cached.radrfft(0, sz, rcut, f, g, 0); + + // zeroth-order transform does not involve tabulating jl + // but FFT needs to allocate memory + EXPECT_EQ(sbt_no_cache.heap_usage(), 0); + EXPECT_EQ(sbt_cached.heap_usage(), 2*(sz-1)*sizeof(double)); + + // higher-order transforms involve tabulating jl + sbt_no_cache.radrfft(5, sz, rcut, f, g, 0); + sbt_cached.radrfft(5, sz, rcut, f, g, 0); + + EXPECT_EQ(sbt_no_cache.heap_usage(), 0); + EXPECT_GT(sbt_cached.heap_usage(), 2*(sz-1)*sizeof(double)); + + sbt_no_cache.clear(); + sbt_cached.clear(); + + EXPECT_EQ(sbt_no_cache.heap_usage(), 0); + EXPECT_EQ(sbt_cached.heap_usage(), 0); +} + + int main(int argc, char** argv) { diff --git a/source/module_basis/module_nao/numerical_radial.cpp b/source/module_basis/module_nao/numerical_radial.cpp index 703dece57c..1411481f1a 100644 --- a/source/module_basis/module_nao/numerical_radial.cpp +++ b/source/module_basis/module_nao/numerical_radial.cpp @@ -131,8 +131,6 @@ void NumericalRadial::build(const int l, izeta_ = izeta; l_ = l; - if (init_sbt) sbt_.init(); - if (for_r_space) { nr_ = ngrid; @@ -359,7 +357,6 @@ void NumericalRadial::radtab(const char op, // radtab requires that two NumericalRadial objects have exactly the same (non-null) kgrid_ assert(nk_ > 0 && nk_ == ket.nk_); assert(std::equal(kgrid_, kgrid_ + nk_, ket.kgrid_)); - assert(sbt_.is_ready()); #endif double* rgrid_tab = new double[nr_tab]; @@ -389,11 +386,11 @@ void NumericalRadial::radtab(const char op, if (use_radrfft) { - sbt_.radrfft(l, nk_, kmax(), fk, table, pk_ + ket.pk_ + op_pk, deriv); + sbt_.radrfft(l, nk_, kmax(), fk, table, pk_ + ket.pk_ + op_pk); } else { - sbt_.direct(l, nk_, kgrid_, fk, nr_tab, rgrid_tab, table, pk_ + ket.pk_ + op_pk, deriv); + sbt_.direct(l, nk_, kgrid_, fk, nr_tab, rgrid_tab, table, pk_ + ket.pk_ + op_pk); } delete[] fk; @@ -443,8 +440,6 @@ void NumericalRadial::transform(const bool forward) return; } - if (!sbt_.is_ready()) sbt_.init(); - if (forward) { // r -> k if (is_fft_compliant_) diff --git a/source/module_basis/module_nao/numerical_radial.h b/source/module_basis/module_nao/numerical_radial.h index 7d119d74f0..f94f5a88b1 100644 --- a/source/module_basis/module_nao/numerical_radial.h +++ b/source/module_basis/module_nao/numerical_radial.h @@ -364,7 +364,7 @@ class NumericalRadial ///@} /// An object that provides spherical Bessel transforms - ModuleBase::SphericalBesselTransformer sbt_{nullptr}; + ModuleBase::SphericalBesselTransformer sbt_; /** * @brief Transforms the r-space values to get k-space values, or vice versa. diff --git a/source/module_basis/module_nao/test/numerical_radial_test.cpp b/source/module_basis/module_nao/test/numerical_radial_test.cpp index 41c6ec7ec6..170699040d 100644 --- a/source/module_basis/module_nao/test/numerical_radial_test.cpp +++ b/source/module_basis/module_nao/test/numerical_radial_test.cpp @@ -1,5 +1,6 @@ #include #include +#include #include "gtest/gtest.h" #include "module_base/spherical_bessel_transformer.h" @@ -214,8 +215,6 @@ TEST_F(NumericalRadialTest, BuildAndGet) EXPECT_EQ(chi.pr(), pr); EXPECT_EQ(chi.pk(), 0); EXPECT_EQ(chi.is_fft_compliant(), false); - - EXPECT_TRUE(chi.sbt().is_ready()); } TEST_F(NumericalRadialTest, GridSetAndWipe) @@ -447,7 +446,6 @@ TEST_F(NumericalRadialTest, RadialTable) * T(l=0, R) = c * (x^4-10*x^2+15)/32 * exp(-R^2/2) * U(l=0, R) = c * 1/32 * exp(-R*R/2) * - * as well as their derivatives. * */ double pref = std::sqrt(2) / 16; int sz = 5000; @@ -507,35 +505,6 @@ TEST_F(NumericalRadialTest, RadialTable) EXPECT_NEAR(table[i], table_pref * 1. / 32 * std::exp(-R * R / 2), tol); } - // derivative of radial tables - chi1.radtab('S', chi2, 0, table, chi1.nr(), rmax_tab, true); - for (int i = 0; i != sz; ++i) - { - double R = i * dr; - EXPECT_NEAR(table[i], table_pref * (std::pow(R, 3) - 5 * R) / 32 * std::exp(-R * R / 2), tol); - } - - chi1.radtab('S', chi2, 2, table, chi1.nr(), rmax_tab, true); - for (int i = 0; i != sz; ++i) - { - double R = i * dr; - EXPECT_NEAR(table[i], table_pref * (2 * R - std::pow(R, 3)) / 32 * std::exp(-R * R / 2), tol); - } - - chi1.radtab('T', chi2, 0, table, chi1.nr(), rmax_tab, true); - for (int i = 0; i != sz; ++i) - { - double R = i * dr; - EXPECT_NEAR(table[i], table_pref * (-std::pow(R, 5) + 14 * std::pow(R, 3) - 35 * R) / 32 * std::exp(-R * R / 2), tol); - } - - chi1.radtab('U', chi2, 0, table, chi1.nr(), rmax_tab, true); - for (int i = 0; i != sz; ++i) - { - double R = i * dr; - EXPECT_NEAR(table[i], table_pref * -R / 32 * std::exp(-R * R / 2), tol); - } - delete[] table; } diff --git a/source/module_basis/module_nao/two_center_bundle.cpp b/source/module_basis/module_nao/two_center_bundle.cpp index df41c79546..5ffc9d6d17 100644 --- a/source/module_basis/module_nao/two_center_bundle.cpp +++ b/source/module_basis/module_nao/two_center_bundle.cpp @@ -57,7 +57,7 @@ void TwoCenterBundle::build_orb_onsite(int ntype, double radius) void TwoCenterBundle::tabulate() { - ModuleBase::SphericalBesselTransformer sbt; + ModuleBase::SphericalBesselTransformer sbt(true); orb_->set_transformer(sbt); beta_->set_transformer(sbt); if (alpha_) alpha_->set_transformer(sbt); @@ -109,7 +109,7 @@ void TwoCenterBundle::tabulate() // init Ylm (this shall be done by Ylm automatically! to be done later...) ModuleBase::Ylm::set_coefficients(); - sbt.fft_clear(); + sbt.clear(); } void TwoCenterBundle::to_LCAO_Orbitals(LCAO_Orbitals& ORB, const double lcao_ecut, const double lcao_dk, const double lcao_dr, const double lcao_rmax) const From b5ac150ba187cfb2c9d15c7acabdc46694eff5b8 Mon Sep 17 00:00:00 2001 From: kirk0830 <67682086+kirk0830@users.noreply.github.com> Date: Wed, 15 May 2024 16:19:41 +0800 Subject: [PATCH 3/5] Refactor: more light-weighted formatter library (#4114) * update * update 202404251532 * update 202404251625 * update 202404261301 * update 202404261409 * update 202404261911 * handle the std::complex case for format function * it works for std::complex! but why? * simplify the std::complex overload * remove the use of formatter in write_HS, add some tests on FmtCore * leave std::complex as exception * remove the overload of std::complex * complete the timer.cpp * adjust the width * correct indent in nscf_band.cpp * correct the use of formatter in deltaspin * recover the table in force and stress print * correct integrated test ref a little bit and unittest ref. Also refactor two functions of UnitCell class * modify according to suggestions * fix a potential bug in print_tau function * change the sequence of declaration to keep consistent with parameter initialization list * update according to advices * disable the default constructor of ndarray * make code more succint * correct typo * add the forgotten EXPECT_EQ --------- Co-authored-by: Mohan Chen --- source/Makefile.Objects | 4 - source/module_base/CMakeLists.txt | 13 - source/module_base/formatter.h | 395 ++- source/module_base/formatter_contextfmt.cpp | 232 -- source/module_base/formatter_contextfmt.h | 261 -- source/module_base/formatter_fmt.cpp | 33 - source/module_base/formatter_fmt.h | 118 - source/module_base/formatter_physfmt.cpp | 206 -- source/module_base/formatter_physfmt.h | 61 - source/module_base/formatter_table.cpp | 205 -- source/module_base/formatter_table.h | 181 -- source/module_base/ndarray.h | 226 ++ source/module_base/test/CMakeLists.txt | 50 +- .../test/formatter_contextfmt_test.cpp | 397 --- .../module_base/test/formatter_fmt_test.cpp | 105 - .../test/formatter_physfmt_test.cpp | 105 - .../module_base/test/formatter_table_test.cpp | 246 -- source/module_base/test/formatter_test.cpp | 354 +++ source/module_base/test/ndarray_test.cpp | 197 ++ source/module_base/timer.cpp | 20 +- .../module_ao/test/CMakeLists.txt | 2 +- .../module_pw/test/CMakeLists.txt | 2 +- source/module_basis/module_pw/test/Makefile | 4 - source/module_cell/klist.cpp | 248 +- source/module_cell/read_atoms.cpp | 2287 ++++++++--------- .../test/support/mock_unitcell.cpp | 9 +- source/module_cell/test/unitcell_test.cpp | 137 +- source/module_cell/unitcell.h | 22 +- source/module_elecstate/elecstate_print.cpp | 15 +- source/module_esolver/esolver_of_tool.cpp | 15 +- .../module_xc/test/CMakeLists.txt | 6 +- .../module_deltaspin/basic_funcs.cpp | 20 +- .../module_deltaspin/spin_constrain.cpp | 28 +- .../module_deltaspin/test/basic_test.cpp | 12 +- .../test/cal_mw_helper_test.cpp | 4 +- .../test/lambda_loop_helper_test.cpp | 8 +- .../test/spin_constrain_test.cpp | 4 +- .../hamilt_pwdft/test/CMakeLists.txt | 2 +- source/module_io/nscf_band.cpp | 222 +- source/module_io/output_log.cpp | 29 +- source/module_io/test/outputlog_test.cpp | 4 +- .../module_io/test_serial/nscf_band_test.cpp | 2 +- source/module_io/write_HS.hpp | 12 +- source/module_md/run_md.cpp | 17 +- source/module_md/test/CMakeLists.txt | 14 +- source/module_relax/relax_driver.cpp | 14 +- .../relax_new/test/CMakeLists.txt | 3 +- .../module_relax/relax_new/test/relax_test.h | 9 +- tests/integrate/207_NO_KP_OH/data-1-H.ref | 52 +- tests/integrate/207_NO_KP_OH/data-1-S.ref | 52 +- tests/integrate/307_NO_GO_OH/data-0-H.ref | 52 +- tests/integrate/307_NO_GO_OH/data-0-S.ref | 182 +- 52 files changed, 2738 insertions(+), 4160 deletions(-) delete mode 100644 source/module_base/formatter_contextfmt.cpp delete mode 100644 source/module_base/formatter_contextfmt.h delete mode 100644 source/module_base/formatter_fmt.cpp delete mode 100644 source/module_base/formatter_fmt.h delete mode 100644 source/module_base/formatter_physfmt.cpp delete mode 100644 source/module_base/formatter_physfmt.h delete mode 100644 source/module_base/formatter_table.cpp delete mode 100644 source/module_base/formatter_table.h create mode 100644 source/module_base/ndarray.h delete mode 100644 source/module_base/test/formatter_contextfmt_test.cpp delete mode 100644 source/module_base/test/formatter_fmt_test.cpp delete mode 100644 source/module_base/test/formatter_physfmt_test.cpp delete mode 100644 source/module_base/test/formatter_table_test.cpp create mode 100644 source/module_base/test/formatter_test.cpp create mode 100644 source/module_base/test/ndarray_test.cpp diff --git a/source/Makefile.Objects b/source/Makefile.Objects index d56bae5d3c..b76a83cc82 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -146,10 +146,6 @@ OBJS_BASE=abfs-vector3_order.o\ ylm.o\ opt_CG.o\ opt_DCsrch.o\ - formatter_fmt.o\ - formatter_physfmt.o\ - formatter_table.o\ - formatter_contextfmt.o\ cubic_spline.o\ spherical_bessel_transformer.o\ mixing_data.o\ diff --git a/source/module_base/CMakeLists.txt b/source/module_base/CMakeLists.txt index 3681e8eadb..a913b8f454 100644 --- a/source/module_base/CMakeLists.txt +++ b/source/module_base/CMakeLists.txt @@ -51,10 +51,6 @@ add_library( parallel_reduce.cpp spherical_bessel_transformer.cpp cubic_spline.cpp - formatter_fmt.cpp - formatter_physfmt.cpp - formatter_table.cpp - formatter_contextfmt.cpp module_mixing/mixing_data.cpp module_mixing/mixing.cpp module_mixing/plain_mixing.cpp @@ -63,15 +59,6 @@ add_library( ${LIBM_SRC} ) -add_library( - formatter - OBJECT - formatter_fmt.cpp - formatter_physfmt.cpp - formatter_table.cpp - formatter_contextfmt.cpp -) - add_subdirectory(module_container) if(ENABLE_COVERAGE) diff --git a/source/module_base/formatter.h b/source/module_base/formatter.h index 8fc5062bcb..cd4295a88d 100644 --- a/source/module_base/formatter.h +++ b/source/module_base/formatter.h @@ -1,43 +1,360 @@ +/** + * @file formatter.h + * @author HUANG Yike (huangyk@aisi.ac.cn) + * @brief a new formatter library for formatting data + * @version 2.0 + * @date 2024-04-23 + */ #ifndef FORMATTER_H #define FORMATTER_H -#include "formatter_contextfmt.h" -/* -* # ABACUS formatter library -* providing from basic the single variable formatting to complex vectors, tables formatting output -* Author: Yike HUANG, Daye ZHENG -* Institution: AISI -* ps. Zuxin JIN also helps solve dependency problems -* ## Classes -* - Fmt: single variable formatting (0 dimension) -* - PhysicalFmt: bundle with Fmt object, work as a decorator, adjusting the Fmt object according to the physical context, energy, force, coordinate, etc. -* - Table: output data structure, can be used to establish a table with titles, frames, etc. -* - ContextFmt: context formatting, providing the most sophisticated formatting -* ## Usage -* There is a Chinese Feishu document available for this library, please refer to it for more details: -* https://ucoyxk075n.feishu.cn/docx/Yym9dnm3aoTMfHxin8rcX9Rvnmb?theme=LIGHT&contentTheme=DARK -* ## Structure -* - File structure: -* formatter.h: header file -* formatter.cpp: source file -* test/formatter_fmt_test.cpp: unit test for Fmt class -* test/formatter_physfmt_test.cpp: unit test for PhysicalFmt class -* test/formatter_table_test.cpp: unit test for Table class -* test/formatter_contextfmt_test.cpp: unit test for ContextFmt class -* - Class structure: -* Fmt: single variable formatting (0 dimension) -* | -* | -* | -* PhysicalFmt: decorator of Fmt -* | -* | -* | -* ContextFmt <----(inheritance)---- Table -*/ -namespace formatter +#include +#include +#include +#include +#include +#include +#include "module_base/ndarray.h" +/** + * @brief + * + * In C++20, the std::format library is introduced. However, it is not supported under restriction of ABACUS development that not later than C++11. Plus in ABACUS the formatting-output demands is not quite general but more specific, therefore, a simple alternative is proposed here. + * To use: + * 1. Use the static function format() to format data like `FmtCore::format("%d", 1);` + * 2. Use the class FmtCore to format data like `FmtCore fmt("%d"); fmt.format(1);`. + * The first way is more flexible while the second way is more efficient. The format string can be reset by reset() function. If empty, the format string is empty, otherwise it will be updated. + */ +class FmtCore { -} -/// @brief global variable, declared in module_base/formatter.h and defined in module_base/formatter_contextfmt.cpp for convenience, the same as INPUT -extern formatter::ContextFmt context; -#endif +public: + FmtCore(const std::string& fmt): fmt_(fmt) {}; + ~FmtCore() {}; + /** + * @brief static function to format data + * + * @tparam Ts datatype of the data + * @param fmt format string + * @param args data to format + * @return std::string + */ + template + static inline std::string format(const char* fmt, const Ts&... args) + { + const int size = snprintf(nullptr, 0, fmt, FmtCore::filter(args)...) + 1; + std::string dst(size, '\0'); + snprintf(&dst[0], size, fmt, FmtCore::filter(args)...); + dst.pop_back(); + return dst; + } + /** + * @brief std::string overload of the varadic template function + * + * @param fmt + * @param arg + * @return std::string + */ + template + std::string format(const Ts&... args) { return FmtCore::format(fmt_.c_str(), args...); } + /** + * @brief reset the format string (std::string overloads) + * + * @param fmt + */ + void reset(const std::string& fmt = "") { fmt_ = fmt; } + /** + * @brief get the format string + * + * @return std::string + */ + const std::string& fmt() { return fmt_; } + /** + * Python-style string functions will be implemented here as toolbox + */ + /** + * @brief split a string with a delimiter, return uncollapse vector + * @param in string to split + * @param delim delimiter + * @return std::vector + */ + static std::vector split(const std::string& in, const std::string& delim) + { + std::vector dst; + std::string::size_type beg = 0, end; + while((end = in.find(delim, beg)) != std::string::npos) + { + dst.push_back(in.substr(beg, end - beg)); + beg = end + delim.size(); + } + dst.push_back(in.substr(beg)); + return dst; + } + /** + * @brief split a string with a delimiter, return only non-empty elements + * + * @param in string to split + * @return std::vector + */ + static std::vector split(const std::string& in) + { + std::vector dst; + std::string::size_type beg = 0, end = 0; + while((beg = in.find_first_not_of(" ", end)) != std::string::npos) + { + end = in.find_first_of(" ", beg); + dst.push_back(in.substr(beg, end - beg)); + } + return dst; + } + static bool startswith(const std::string& in, const std::string& prefix) + { + return (in.size() >= prefix.size()) && (in.substr(0, prefix.size()) == prefix); + } + static bool endswith(const std::string& in, const std::string& suffix) + { + return (in.size() >= suffix.size()) && (in.substr(in.size() - suffix.size()) == suffix); + } + static std::string strip(const std::string& in, const std::string& chars = " ") + { + std::string::size_type beg = in.find_first_not_of(chars); + return (beg == std::string::npos)? "": in.substr(beg, in.find_last_not_of(chars) - beg + 1); + } + static std::string center(const std::string& in, const size_t& width, const char& fillchar = ' ') + { + if(in.size() >= width) return in; + const size_t nwhitespaces = width - in.size(); + const size_t nleft = nwhitespaces / 2; + const size_t nright = nwhitespaces - nleft; + return std::string(nleft, fillchar) + in + std::string(nright, fillchar); + } + static std::string replace(const std::string& in, const std::string& old, const std::string& new_) + { + std::string dst = in; + std::string::size_type pos = dst.find(old); + while(pos != std::string::npos) + { + dst.replace(pos, old.size(), new_); + pos = dst.find(old, pos + new_.size()); + } + return dst; + } + static std::string join(const std::string& delim, const std::vector& src) + { + return (src.empty())? "": std::accumulate(src.begin() + 1, src.end(), src[0], + [&delim](const std::string& acc, const std::string& s) { return acc + delim + s; }); + } + +private: + std::string fmt_; + template + static typename std::enable_if::value, const char*>::type filter(const T& s) { return s.c_str(); } + template + static typename std::enable_if::value, const T&>::type filter(const T& s) { return s; } +}; + +class FmtTable +{ +public: + enum class Align{LEFT, RIGHT, CENTER}; +private: + typedef FmtCore core; + struct Frames{ + Frames(char up = '-', char mid = '-', char dw = '-', char l = ' ', char r = ' '): up_(up), mid_(mid), dw_(dw), l_(l), r_(r) {}; + char up_, mid_ , dw_, l_, r_; // up, middle, down, left, right frames. up: the frame above title, middle: the one between title and data + } frames_; // down: the frame below data, left: the frame at left, right: the frame at right + struct Delimiters{ + Delimiters(char h = '-', char v = ' '): h_(h), v_(v) {}; + char h_, v_; // horizontal and vertical delimiters + } delimiters_; + struct Alignments{ + Alignments(const Align& val = Align::RIGHT, const Align& title = Align::CENTER): val_(val), title_(title) {}; + Align val_, title_; // value and title alignments + } aligns_; +public: + /** + * @brief Construct a new Fmt Table object + * + * @param titles titles, its size should be the same as the number of columns + * @param nrows number of rows + * @param aligns Alignments instance, can be constructed with initializer_list like {'r', 'c'}, for right and center alignment for values and titles + * @param frames Frames instance, can be constructed with initializer_list like {'-', '-', '-', ' ', ' '}, for up, middle, down, left and right frames + * @param delimiters Delimiters instance, can be constructed with initializer_list like {'-', ' '}, for horizontal and vertical delimiters + */ + FmtTable(const std::vector& titles, + const size_t& nrows, + const std::vector& fmts, + const Alignments& aligns = {}, + const Frames& frames = {}, + const Delimiters& delimiters = {}): titles_(titles), fmts_(fmts), data_(nrows, titles.size()), aligns_(aligns), frames_(frames), delimiters_(delimiters) + { assert(titles.size() == fmts.size()); }; + ~FmtTable() {}; + /** + * @brief import data from std::vector + * + * @tparam T datatype of the data + * @param src source data + * @return FmtTable& itself + */ + template + FmtTable& operator<<(const std::vector& src) + { + // create a copy of source data, then format + std::vector data(src.size()); + for(size_t i = 0UL; i < src.size(); i++) { data[i] = core::format(fmts_[j_].c_str(), src[i]); } + set_value(0, j_, 'v', data); + j_ = (j_ + 1) % titles_.size(); + return *this; + } + /** + * @brief Set the value object + * + * @tparam T datatype of the data + * @param i row index + * @param j col index + * @param value value to set + */ + template + void set_value(const size_t& i, const size_t& j, const T& value) { data_(i, j) = core::format(fmts_[j].c_str(), value); } + /** + * @brief adjust the width of each column + * + * @param col col to relax, organized as std::vector + * @param title title of the column + * @param vlyot value layout, can be Align::LEFT, Align::RIGHT, Align::CENTER + * @param tlyot title layout, can be Align::LEFT, Align::RIGHT, Align::CENTER + * @return std::vector newly relaxed column + */ + std::vector relax_col_width(const std::vector& col, + const std::string& title = "", + const Align valign = Align::RIGHT, // because enum type would be the smallest integral type, so it is safe to pass by value + const Align talign = Align::CENTER) + { + size_t max_width = title.size(); + for(const std::string& s : col) { max_width = std::max(max_width, s.size()); } + std::vector new_col(col.size() + 1); // the first is column title + for(size_t i = 0; i < col.size() + 1; i++) + { + new_col[i] = (i == 0)? FmtCore::strip(title): FmtCore::strip(col[i - 1]); + const size_t nwhitespaces = max_width - new_col[i].size(); + switch((i == 0)? talign: valign) + { + case Align::RIGHT: new_col[i] = std::string(nwhitespaces, ' ') + new_col[i]; break; + case Align::LEFT: new_col[i] += std::string(nwhitespaces, ' '); break; + case Align::CENTER: new_col[i] = FmtCore::center(new_col[i], max_width); break; + } + } + return new_col; + } + + /** + * @brief concatenate titles into a string + * + * @param titles titles to concatenate + * @return std::string + */ + std::string concat_title(const std::vector& titles) const + { + std::string dst; + // first sum width of all titles + size_t width = std::accumulate(titles.begin(), titles.end(), 0, [](const size_t& acc, const std::string& s) { return acc + s.size(); }); + // add width of delimiters + width += titles.size() - 1; + // add width of left and right frames + width += 2; + dst += std::string(width, frames_.up_) + "\n" + std::string(1, frames_.l_); + for(size_t i = 0; i < titles.size(); i++) + { + dst += titles[i]; + if(i != titles.size() - 1) dst += delimiters_.v_; + } + dst += std::string(1, frames_.r_) + "\n" + std::string(width, frames_.mid_) + "\n"; + return dst; + } + /** + * @brief concatenate a row into a string + * + * @param row row to concatenate + * @param pos position, can be 't' for top, 'b' for bottom, 'n' for normal + * @return std::string + */ + std::string concat_row(const std::vector& row, const char& pos) const + { + std::string dst = ""; + // first sum width of all elements of the row + size_t width = std::accumulate(row.begin(), row.end(), 0, [](const size_t& acc, const std::string& s) { return acc + s.size(); }); + // for the delimiters + width += row.size() - 1; + // for the left and right frame + width += 2; + if(pos == 't') dst += std::string(width, frames_.up_) + "\n"; + dst += std::string(1, frames_.l_); + for(size_t i = 0; i < row.size(); i++) + { + dst += row[i]; + if(i != row.size() - 1) dst += delimiters_.v_; + } + dst += std::string(1, frames_.r_) + "\n"; + if(pos == 'b') dst += std::string(width, frames_.dw_) + "\n"; + return dst; + } + /** + * @brief to get the table as a string + * + * @return std::string + */ + std::string str() + { + std::string dst = ""; + const size_t nrows = data_.shape()[0]; + const size_t ncols = data_.shape()[1]; + // if not all titles are empty, then with_title boolean will be true + bool with_title = false; + for(auto& title : titles_) if(!title.empty()) { with_title = true; break; } + // first to relax each column + for(size_t j = 0UL; j < ncols; j++) + { + std::vector col(nrows); + for(size_t i = 0UL; i < nrows; i++) col[i] = data_(i, j); + col = relax_col_width(col, titles_[j], aligns_.val_, aligns_.title_); + titles_[j] = col[0UL]; + std::vector col_new(col.begin() + 1, col.end()); + set_value(0UL, j, 'v', col_new); + } + // then print titles + if(with_title) dst += concat_title(titles_); + // then print contents + for(size_t i = 0UL; i < nrows; i++) + { + std::vector row(ncols); + for(size_t j = 0; j < ncols; j++) row[j] = data_(i, j); + dst += concat_row(row, ((i == 0UL)&&!with_title)? 't': (i == nrows - 1)? 'b': 'n'); + } + return dst; + } + void str(const std::string& s) {}; + // reuse + void iter_set(const size_t val) { j_ = val; } +private: + /** + * @brief Set the value object from std::vector + * + * @tparam T datatype of the data + * @param i row index + * @param j column index + * @param dir direction, if 'v' then vertical, if 'h' then horizontal + * @param src source data + */ + template + void set_value(const size_t& i, const size_t& j, const char& dir, const std::vector& src) + { + if(dir == 'v') for(size_t k = 0UL; k < src.size(); k++) data_(i + k, j) = src[k]; + else if(dir == 'h') for(size_t k = 0UL; k < src.size(); k++) data_(j, i + k) = src[k]; + } + // iterator support indices + size_t j_ = 0; + + std::vector titles_; + std::vector fmts_; // format strings for each column + NDArray data_; // data +}; + +#endif \ No newline at end of file diff --git a/source/module_base/formatter_contextfmt.cpp b/source/module_base/formatter_contextfmt.cpp deleted file mode 100644 index 2e4460514c..0000000000 --- a/source/module_base/formatter_contextfmt.cpp +++ /dev/null @@ -1,232 +0,0 @@ -#include "formatter_contextfmt.h" -#include -#include - -formatter::ContextFmt::ContextFmt() { - this->p_phys_fmt_ = new formatter::PhysicalFmt("none", &(this->fmt_)); - // because the table is called inside ContextFmt, so the mode of the table is set to 'data' - this->disable_title(); -} - -formatter::ContextFmt::~ContextFmt() { - delete this->p_phys_fmt_; -} - -void formatter::ContextFmt::set_context(std::string context) { - int iterative = this->iterative_; - if (strcmp(context.c_str(), this->context_.c_str()) == 0) { - this->iterative_ = iterative; - } - this->reset(); - this->context_ = context; - auto it = this->predefined_phys_fmt.find(context); - if (it != this->predefined_phys_fmt.end()) { - this->known_context_ = true; - for (auto fmt : it->second.second) { - this->phys_fmt_.push_back(fmt); - this->ncol_++; - } - if (it->second.first == 1) { - if (this->iterative_ >= 1) { - // iterative_ >= 1 means it is iterative mode - this->enable_title(); - } - else { - // else for known context, the title is forbidden to input by crisscrossly calling << operator, say context << title << data - // instead, use set_titles(std::vector titles) - this->disable_title(); - } - } - else if (it->second.first == 0) { - // there is a title defined in this context, so it is needed to distinguish the title and the data - this->enable_title(); - } - else if (it->second.first == -1) { - // I have not implemented this yet - this->only_title(); - } - } - else { - // unknown context, undefined behavior - // warning: you would be better to set the context you like in formatter_contextfmt.h predefined_phys_fmt before using it - this->known_context_ = false; - } -} - -void formatter::ContextFmt::set_context(int ncol, std::string* phys_fmt, int* nrows) { - // this must be an unknown context - this->reset(); - this->context_ = ""; - this->ncol_ = ncol; - for (int icol = 0; icol < this->ncol_; ++icol) { - this->nrows_.push_back(nrows[icol]); - this->phys_fmt_.push_back(phys_fmt[icol]); - } -} - -void formatter::ContextFmt::set_context(std::string context, int ncol, int* &nrows) { - this->set_context(context); - this->ncol_ = ncol; - for (int i = 0; i < ncol; ++i) { - this->nrows_.push_back(nrows[i]); - } -} - -void formatter::ContextFmt::set_context(std::vector phys_fmt) { - // this must be an unknown context - this->reset(); - this->context_ = ""; - this->ncol_ = phys_fmt.size(); - for (int icol = 0; icol < this->ncol_; ++icol) { - this->phys_fmt_.push_back(phys_fmt[icol]); - } -} - -template formatter::ContextFmt& formatter::ContextFmt::operator<< (double const&); -template formatter::ContextFmt& formatter::ContextFmt::operator<< (int const&); -template formatter::ContextFmt& formatter::ContextFmt::operator<< (char const&); - -template <> -formatter::ContextFmt& formatter::ContextFmt::operator<<(const std::string& value) { - - if (this->title_switch_%2 == 0) { - // it is a title - this->cache_title_ = value; - } - else { - // it is a data - if (this->known_context_) { - // known context, will be formatted - this->p_phys_fmt_->set_context(this->phys_fmt_[this->icol_]); - } - else { - // unknown context, will not be formatted - this->p_phys_fmt_->set_context("none"); - } - Table::add_col(this->cache_title_, (std::vector){this->fmt_.format(value)}); - this->icol_++; - this->fmt_.reset(); - } - if (Table::get_mode() == 1) { - this->title_switch_ += 2; - } - else { - this->title_switch_++; - } - return *this; -} - -formatter::ContextFmt& formatter::ContextFmt::operator<< (char const* value) -{ - std::string value_(value); - return *this << value_; -} - -template formatter::ContextFmt& formatter::ContextFmt::operator<< (std::vector const& value); -template formatter::ContextFmt& formatter::ContextFmt::operator<< (std::vector const& value); -template formatter::ContextFmt& formatter::ContextFmt::operator<< (std::vector const& value); - -template formatter::ContextFmt& formatter::ContextFmt::operator<< (double*& value); -template formatter::ContextFmt& formatter::ContextFmt::operator<< (int*& value); -template formatter::ContextFmt& formatter::ContextFmt::operator<< (std::string*& value); -template formatter::ContextFmt& formatter::ContextFmt::operator<< (char*& value); - -void formatter::ContextFmt::reset() { - Table::reset(); - //this->context_ = ""; - this->phys_fmt_.clear(); - this->default_phys_fmt_ = "energy"; - this->cache_title_ = ""; - this->with_title_ = true; - - this->ncol_ = 0; - this->icol_ = 0; - this->nrows_.clear(); - this->iterative_ = 0; - - this->fmt_.reset(); - this->title_switch_ = 0; - - this->known_context_ = false; - - this->disable_title(); // do what constructor does -} - -void formatter::ContextFmt::context_refresh() { - this->reset(); - this->set_context(this->context_); -} - -std::string formatter::ContextFmt::str(bool next_line) { - if (this->iterative_ == 1) - { - Table::set_mode(0); - Table::disable_down_frame(); - this->iterative_ += 1; - } - else if (this->iterative_ > 1) - { - Table::set_mode(1); - this->iterative_ += 1; - } - std::string str = this->print_table(); - if (!next_line) { - str.pop_back(); - } - this->context_refresh(); - return str; -} - -void formatter::ContextFmt::print_status() const { - std::cout << "-----------------status-----------------" << std::endl; - std::cout << "context: " << this->context_ << std::endl; - std::cout << "known_context: " << this->known_context_ << std::endl; - std::cout << "ncol: " << this->ncol_ << std::endl; - std::cout << "nrows: "; - for (auto n : this->nrows_) { - std::cout << n << " "; - } - std::cout << std::endl; - std::cout << "phys_fmt: "; - for (auto fmt : this->phys_fmt_) { - std::cout << fmt << " "; - } - std::cout << std::endl; - std::cout << "cache_title: " << this->cache_title_ << std::endl; - std::cout << "icol: " << this->icol_ << std::endl; - std::cout << "title_switch: " << this->title_switch_ << std::endl; - std::cout << "iterative: " << this->iterative_ << std::endl; - std::cout << "fmt: " << std::endl; - std::cout << "width: " << this->fmt_.get_width() << std::endl; - std::cout << "precision: " << this->fmt_.get_precision() << std::endl; - std::cout << "fillChar: " << this->fmt_.get_fillChar() << std::endl; - std::cout << "fixed: " << this->fmt_.get_fixed() << std::endl; - std::cout << "right: " << this->fmt_.get_right() << std::endl; - std::cout << "error: " << this->fmt_.get_error() << std::endl; - std::cout << "p_phys_fmt: " << this->p_phys_fmt_ << std::endl; - std::cout << "mode: " << Table::get_mode() << std::endl; - std::cout << "col_delimiter: " << Table::get_col_delimiter() << std::endl; - std::cout << "frame_switches: "; - for (auto s : Table::get_frame_switches()) { - std::cout << s << " "; - } - std::cout << std::endl; - std::cout << "frame_delimiters: "; - for (auto d : Table::get_frame_delimiters()) { - std::cout << d << " "; - } - std::cout << std::endl; - std::cout << "flexible_width: " << Table::get_flexible_width() << std::endl; - std::cout << "frame_mid_switch: " << Table::get_frame_mid_switch() << std::endl; - std::cout << "frame_mid_delimiter: " << Table::get_frame_mid_delimiter() << std::endl; - std::cout << "col_widths: "; - for (auto w : Table::get_col_widths()) { - std::cout << w << " "; - } - std::cout << std::endl; - std::cout << "col_max_width: " << Table::get_col_max_width() << std::endl; - std::cout << "total_width: " << Table::get_total_width() << std::endl; - std::cout << "----------------------------------------" << std::endl; -} - -formatter::ContextFmt context; \ No newline at end of file diff --git a/source/module_base/formatter_contextfmt.h b/source/module_base/formatter_contextfmt.h deleted file mode 100644 index 0704f1a406..0000000000 --- a/source/module_base/formatter_contextfmt.h +++ /dev/null @@ -1,261 +0,0 @@ -#ifndef FORMATTER_CONTEXTFMT_H -#define FORMATTER_CONTEXTFMT_H - -#include -#include -#include -#include -#include -#include "formatter_fmt.h" -#include "formatter_physfmt.h" -#include "formatter_table.h" - -namespace formatter -{ - class ContextFmt : public Table - { - public: - /// @brief default constructor, for default values see declarations - ContextFmt(); - /// @brief destructor - ~ContextFmt(); - - // physical formatter default context: energy - /// @brief set context by context name, if it is already a predefined type, then directly initialize phys_fmt_ vector, set number of columns and title. - /// @param context context name, see this->predefined_phys_fmt - /// @note this function is mostly used for inputing data in 0 dimension one-by-one - /// @attention for pointer pass to << operator, you MUST NOT USE THIS but to provide another int* nrows! - void set_context(std::string context); // most simple case, rely on default values pre-defined - /// @brief (pointer overloaded version) set context by context name, , if it is already a predefined type, then directly initialize phys_fmt_ vector, set number of columns and title. - /// @param context context name, see this->predefined_phys_fmt - /// @param ncol number of columns, needed to tranverse the last param nrows - /// @param nrows (pointer case specifically compulsory) rows of every column - void set_context(std::string context, int ncol, int* &nrows); - /// @brief (pointer overloaded version) set context directly by properties of each column stored in std::string*, also set number of rows for each column - /// @param ncol number of columns - /// @param phys_fmt physical format of each column - /// @param nrows number of rows for each column - void set_context(int ncol, std::string* phys_fmt, int* nrows); // general case, for array input - /// @brief (STL vector overloaded version) set context directly by properties of each column stored in std::vector, the number of rows for each column is automatically contained in input data vector. - /// @param phys_fmt physical format of each column - void set_context(std::vector phys_fmt); // general case, for vector input - - /// @brief setter the default physical context, for cases the context is not pre defined, like vector3d, vector3d_i, etc. - /// @param default_phys_fmt default physical context, default is "energy" now - void set_default_phys_fmt(std::string default_phys_fmt) { default_phys_fmt_ = default_phys_fmt; } - /// @brief setter the cache title, to be used for adding new column to table - /// @param cache_title cache title - void set_cache_title(std::string cache_title) { cache_title_ = cache_title; } - /// @brief setter the number of columns, only used for pointer input data - /// @param ncol number of columns - void set_ncol(int ncol) { ncol_ = ncol; } - /// @brief setter the current column index - /// @param icol current column index - void set_icol(int icol) { icol_ = icol; } - - /// @brief setter the title_switch - /// @param title_switch title switch, 0: not print title, 1: print title - void set_title_switch(int title_switch) { title_switch_ = title_switch; } - - /// @brief overloaded operator<<, for inputing data in 0 dimension one-by-one - /// @tparam T int, double, std::string - /// @param value input value - /// @return *this - /// @attention if enable_title(), you can input title and then the data one-by-one, but if disable_title(), you can only input data one-by-one, or unexpected result will be produced - template - formatter::ContextFmt& operator<<(const T& value) { - if (this->title_switch_%2 == 0) { - // it is a title - this->cache_title_ = std::to_string(value); - } - else { - // it is a data - if (this->known_context_) { - this->p_phys_fmt_->set_context(this->phys_fmt_[this->icol_]); - } - else { - this->p_phys_fmt_->set_context(this->default_phys_fmt_); - } - Table::add_col(this->cache_title_, (std::vector){this->fmt_.format(value)}); - this->cache_title_ = ""; - this->fmt_.reset(); - this->icol_++; - } - if (Table::get_mode() == 1) { - this->title_switch_ += 2; - } - else { - this->title_switch_++; - } - return *this; - } - /// @brief overloaded operator<<, for inputing data in 1 dimension std::vector - /// @tparam T int, double and std::string - /// @param value input value - /// @return *this - /// @attention if enable_title(), you can input title and then the data one-by-one, but if disable_title(), you can only input data one-by-one, or unexpected result will be produced - template - formatter::ContextFmt& operator<<(const std::vector& value) { - // well if a whole vector is input, it is definitely a data... or presently I can't think of a case that a vector is a title - std::vector value_; - if (this->known_context_) { - this->p_phys_fmt_->set_context(this->phys_fmt_[this->icol_]); - } - else if (this->icol_ < this->phys_fmt_.size()) { - this->p_phys_fmt_->set_context(this->phys_fmt_[this->icol_]); - } - else { - this->p_phys_fmt_->set_context(this->default_phys_fmt_); - } - - for (auto v : value) { - value_.push_back(this->fmt_.format(v)); - } - Table::add_col(this->cache_title_, value_); - this->cache_title_ = ""; - this->fmt_.reset(); - this->icol_++; - this->title_switch_++; - return *this; - } - /// @brief overloaded operator<<, for inputing data in 1 dimension T* - /// @tparam T int, double and std::string - /// @param value input value - /// @return *this - /// @attention if enable_title(), you can input title and then the data one-by-one, but if disable_title(), you can only input data one-by-one, or unexpected result will be produced - template - formatter::ContextFmt& operator<<(T*& value) { - std::vector value_; - if (this->known_context_) { - this->p_phys_fmt_->set_context(this->phys_fmt_[this->icol_]); - } - else if (this->icol_ < this->phys_fmt_.size()) { - this->p_phys_fmt_->set_context(this->phys_fmt_[this->icol_]); - } - else { - this->p_phys_fmt_->set_context(this->default_phys_fmt_); - } - for (int i = 0; i < this->nrows_[this->icol_]; ++i) { - value_.push_back(this->fmt_.format(value[i])); - } - Table::add_col(this->cache_title_, value_); - this->cache_title_ = ""; - this->fmt_.reset(); - this->icol_++; - this->title_switch_++; - return *this; - } - - /// @brief overloaded operator<<, for inputing data in char* - /// @param value input value - /// @return *this - formatter::ContextFmt& operator<<(char const* value); - - /// @brief reset all - void reset(); - void context_refresh(); - /// @brief print the table - std::string str(bool next_line = false); - /// @brief set to mode in which title will be manually input and certainly will be output - void enable_title() { Table::set_mode(0); this->set_title_switch(0); } - /// @brief set to mode in which title will not be manually input and certainly will not be output - void disable_title() { Table::set_mode(1); this->set_title_switch(1); } - /// @brief actually it is something strange and the function is not recommended to use - void only_title() { Table::set_mode(-1); this->set_title_switch(0); } - /// @brief enable the iterative mode, in which the data will be output in iterative way, for details see online document whose link is provided in the header of this file - void enable_iterative() { iterative_ = 1; } - /// @brief disable the iterative mode - void disable_iterative() { iterative_ = 0; } - - /// @brief getter the context - /// @return context - std::string get_context() const { return context_; } - /// @brief getter the physical format of each column - /// @return std::vector of physical format - std::vector get_phys_fmt() const { return phys_fmt_; } - /// @brief getter the pointer to the physical formatter - /// @return pointer to the physical formatter - formatter::PhysicalFmt* get_p_phys_fmt() { return p_phys_fmt_; } - /// @brief getter the default physical context - /// @return default physical context - std::string get_default_phys_fmt() const { return default_phys_fmt_; } - /// @brief getter the cache title - /// @return cache title - std::string get_cache_title() const { return cache_title_; } - /// @brief getter the number of columns, only used for pointer input data - /// @return number of columns - int get_ncol() const { return ncol_; } - /// @brief getter the current column index - /// @return current column index - int get_icol() const { return icol_; } - /// @brief getter the number of rows for each column - /// @return std::vector of number of rows - std::vector get_nrows() const { return nrows_; } - /// @brief getter the formatter - /// @return formatter - formatter::Fmt& get_fmt() { return fmt_; } - /// @brief getter the stringstream (did I use it? I don't remember) - /// @return stringstream - std::stringstream& get_ss() { return ss_; } - /// @brief getter the title switch - /// @return title switch - int get_title_switch() const { return title_switch_; } - /// @brief getter the iterative mode - /// @return iterative mode - bool get_iterative() const { return iterative_; } - // for debug, no need to test - void print_status() const; - private: - /// @brief context - std::string context_; - /// @brief physical format of each column - std::vector phys_fmt_; - /// @brief default physical context - std::string default_phys_fmt_ = "energy"; - /// @brief cache title, to be used for adding new column to table - std::string cache_title_ = ""; - /// @brief whether the title is manually input - bool with_title_ = true; - - /// @brief number of columns, only used for pointer input data - int ncol_ = 0; - /// @brief current column index - int icol_ = 0; - /// @brief number of rows for each column - std::vector nrows_; // for operator<< the T* input case - /// @brief boolean controlling whether the iterative mode is enabled - int iterative_ = 0; - - /// @brief formatter - formatter::Fmt fmt_; - /// @brief pointer to the physical formatter - formatter::PhysicalFmt* p_phys_fmt_; - /// @brief stringstream - std::stringstream ss_; - /// @brief title switch, 0: not print title, 1: print title - int title_switch_ = 0; - // values of title_switch_: - // title: 0 2 4 6 8 ... , for mode = 1, stepsize = 2, otherwise 1 - // data: 1 3 5 7 9 ... - - /// @brief boolean controlling whether the context is known - bool known_context_ = false; - /// @brief database of predefined physical format - std::unordered_map>> predefined_phys_fmt = { - {"vector3d", std::make_pair(1, - std::vector{"coordinate", "coordinate", "coordinate"})}, // one can define general context (recommended) - {"vector3d_i", std::make_pair(1, - std::vector{"constraint", "constraint", "constraint"})}, // vector3d will be position, vectors and for this, it is constraint, kmesh, ... - {"scf", std::make_pair(0, - std::vector{"str_w4", "int_w4", "energy", "energy", "energy", "time"})}, // but for scf it is really a special case - {"time_statistics", std::make_pair(0, - std::vector{"mid_title", "mid_title", "time", "int_w8", "time", "percentage"})}, // so is time statistics - {"atomic_species", std::make_pair(1, - std::vector{"str_w4", "mass", "str_w30"})}, // so is ATOMIC_SPECIES - {"lattice_vectors", std::make_pair(1, - std::vector{"coordinate", "coordinate", "coordinate"})} // but it is not true for LATTICE_VECTORS - }; - }; -} - -#endif // FORMATTER_CONTEXTFMT_H \ No newline at end of file diff --git a/source/module_base/formatter_fmt.cpp b/source/module_base/formatter_fmt.cpp deleted file mode 100644 index 160734b524..0000000000 --- a/source/module_base/formatter_fmt.cpp +++ /dev/null @@ -1,33 +0,0 @@ -#include "formatter_fmt.h" - - -formatter::Fmt::Fmt() { - width_ = 4; - precision_ = 2; - fillChar_ = ' '; - fixed_ = true; - right_ = true; - error_ = false; -} - -formatter::Fmt::Fmt(int width, int precision, char fillChar, bool fixed, bool right, bool error) { - width_ = width; - precision_ = precision; - fillChar_ = fillChar; - fixed_ = fixed; - right_ = right; - error_ = error; -} - -formatter::Fmt::~Fmt() {} - - - -void formatter::Fmt::reset() { - width_ = 4; - precision_ = 2; - fillChar_ = ' '; - fixed_ = true; - right_ = true; - error_ = false; -} diff --git a/source/module_base/formatter_fmt.h b/source/module_base/formatter_fmt.h deleted file mode 100644 index 16b4b06c61..0000000000 --- a/source/module_base/formatter_fmt.h +++ /dev/null @@ -1,118 +0,0 @@ -#ifndef FORMATTER_FMT_H -#define FORMATTER_FMT_H - -#include -#include -#include -#include - -namespace formatter -{ - class Fmt { - - public: - /// @brief default constructor, set default values: width = 4, precision = 2, fillChar = ' ', fixed = true, right = true, error = false - Fmt(); - /// @brief constructor with input values - /// @param width width of the output string - /// @param precision precision of the output string - /// @param fillChar fill character of the output string - /// @param fixed whether the output string keeps decimal places - /// @param right whether the output string is right aligned - /// @param error whether the output string has "+" sign if positive - Fmt(int width, int precision, char fillChar, bool fixed, bool right, bool error); - /// @brief destructor - ~Fmt(); - /// @brief setter the width - /// @param width - void set_width(int width) { width_ = width; } - /// @brief setter the precision - /// @param precision - void set_precision(int precision) { precision_ = precision; } - /// @brief setter the fillChar - /// @param fillChar - void set_fillChar(char fillChar) { fillChar_ = fillChar; } - /// @brief setter the fixed - /// @param fixed - void set_fixed(bool fixed) { fixed_ = fixed; } - /// @brief setter the right - /// @param right - void set_right(bool right) { right_ = right; } - /// @brief setter the error - /// @param error - void set_error(bool error) { error_ = error; } - /// @brief reset the format to default values - void reset(); - /// @brief format the input value to string - /// @tparam T double, int or std::string - /// @param value input value - /// @return std::string, the formatted string - template std::string format(const T& value) { - std::stringstream ss_; - if (std::is_signed::value) { - if (value >= 0) { - if (error_) ss_ << "+"; - } else {} - } - ss_ << std::setprecision(precision_); - std::stringstream ss; - if (fixed_) { - ss_ << std::fixed; - } else { - ss_ << std::scientific; - } - ss_ << (double)value; - - if (!right_) ss << std::left; - ss << std::setw(width_) << std::setfill(fillChar_); - ss << ss_.str(); - return ss.str(); - } - std::string format(const std::complex& value){ - return "(" + format(value.real()) + "," + format(value.imag()) + ")"; - } - std::string format(const std::complex& value){ - return "(" + format(value.real()) + "," + format(value.imag()) + ")"; - } - std::string format(const std::string& value) { - std::stringstream ss; - if (!right_) ss << std::left; - ss << std::setw(width_) << std::setfill(fillChar_); - ss << value; - return ss.str(); - } - /// @brief getter the width - /// @return width - int get_width() const { return width_; } - /// @brief getter the precision - /// @return precision - int get_precision() const { return precision_; } - /// @brief getter the fillChar - /// @return fillChar - char get_fillChar() const { return fillChar_; } - /// @brief getter the fixed - /// @return fixed - bool get_fixed() const { return fixed_; } - /// @brief getter the right - /// @return right - bool get_right() const { return right_; } - /// @brief getter the error - /// @return error - bool get_error() const { return error_; } - - private: - /// @brief width of the output string - int width_ = 4; - /// @brief precision of the output string - int precision_ = 2; - /// @brief fill character of the output string - char fillChar_ = ' '; - /// @brief whether the output string keeps decimal places - bool fixed_ = true; - /// @brief whether the output string is right aligned - bool right_ = true; - /// @brief whether the output string has "+" sign if positive - bool error_ = false; - }; -} -#endif // FORMATTER_FMT_H \ No newline at end of file diff --git a/source/module_base/formatter_physfmt.cpp b/source/module_base/formatter_physfmt.cpp deleted file mode 100644 index c12324be23..0000000000 --- a/source/module_base/formatter_physfmt.cpp +++ /dev/null @@ -1,206 +0,0 @@ -#include "formatter_physfmt.h" -#include -#include - -formatter::PhysicalFmt::PhysicalFmt(std::string context, Fmt* p_formatter) { - context_ = context; - if (p_formatter != nullptr) { - this->p_formatter_ = p_formatter; - this->decorator_mode_ = true; - } - else { - this->p_formatter_ = new Fmt(); - } - this->adjust_formatter(); -} - -formatter::PhysicalFmt::~PhysicalFmt() { - - if (this->p_formatter_ != nullptr && !this->decorator_mode_) { - delete this->p_formatter_; - this->p_formatter_ = nullptr; - } -} - -void formatter::PhysicalFmt::adjust_formatter(bool left) { - - auto context = this->context_.c_str(); - if (strcmp(context, "none") == 0) { - return; - } - else if ( - (strcmp(context, "int_w2") == 0) - ||(strcmp(context, "kmesh") == 0) - ||(strcmp(context, "constraint") == 0) - ) { - this->p_formatter_->set_width(2); this->p_formatter_->set_precision(0); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "int_w4") == 0) - ||(strcmp(context, "scf_step") == 0) - ) { - this->p_formatter_->set_width(4); this->p_formatter_->set_precision(0); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(left); - } - else if ( - (strcmp(context, "int_w8") == 0) - ) { - this->p_formatter_->set_width(8); this->p_formatter_->set_precision(0); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "double_w6_f1") == 0) - ) { - this->p_formatter_->set_width(6); this->p_formatter_->set_precision(1); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "double_w6_f2") == 0) - ||(strcmp(context, "mass") == 0) - ||(strcmp(context, "percentage") == 0) - ||(strcmp(context, "time") == 0) - ||(strcmp(context, "memory") == 0) - ) { - this->p_formatter_->set_width(6); this->p_formatter_->set_precision(2); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "double_w6_f4") == 0) - ) {// 0.0000 - this->p_formatter_->set_width(6); this->p_formatter_->set_precision(4); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "double_w8_f4_scientific") == 0) - ||(strcmp(context, "threshold") == 0) - ) { - this->p_formatter_->set_width(8); this->p_formatter_->set_precision(4); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(false); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "double_w8_f4_error") == 0) - ||(strcmp(context, "charge") == 0) - ) { - this->p_formatter_->set_width(6); this->p_formatter_->set_precision(4); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); this->p_formatter_->set_error(true); - } - else if ( - (strcmp(context, "double_w10_f2") == 0) - ) { - this->p_formatter_->set_width(10); this->p_formatter_->set_precision(2); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "double_w12_f8") == 0) - ) { - this->p_formatter_->set_width(12); this->p_formatter_->set_precision(8); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "double_w16_f10") == 0) - ||(strcmp(context, "coordinate") == 0) - ||(strcmp(context, "position") == 0) - ||(strcmp(context, "displacement") == 0) - ||(strcmp(context, "lattice_constant") == 0) - ||(strcmp(context, "lattice_vector") == 0) - ||(strcmp(context, "lattice") == 0) - ||(strcmp(context, "velocity") == 0) - ) { - this->p_formatter_->set_width(16); this->p_formatter_->set_precision(10); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "double_w20_f10") == 0) - ||(strcmp(context, "force") == 0) - ||(strcmp(context, "energy") == 0) - ) { - this->p_formatter_->set_width(20); this->p_formatter_->set_precision(10); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "str_w4") == 0) - ||(strcmp(context, "numbered_item") == 0) - ) { - this->p_formatter_->set_width(4); this->p_formatter_->set_precision(0); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } - else if ( - (strcmp(context, "str_w10") == 0) - ||(strcmp(context, "short_title") == 0) - ) { - this->p_formatter_->set_width(10); this->p_formatter_->set_precision(0); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(left); - } - else if ( - (strcmp(context, "str_w20") == 0) - ||(strcmp(context, "mid_title") == 0) - ) { - this->p_formatter_->set_width(20); this->p_formatter_->set_precision(0); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(left); - } - else if ( - (strcmp(context, "str_w30") == 0) - ||(strcmp(context, "long_title") == 0) - ) { - this->p_formatter_->set_width(30); this->p_formatter_->set_precision(0); - this->p_formatter_->set_fillChar(' '); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(left); - } - else { - } -} - -void formatter::PhysicalFmt::adjust_formatter_flexible(const int& decisive_length, - const double& width_ratio, - const bool& scientific, - const bool& left, - const char& fillchar - ) -{ - assert(decisive_length >= 0); - //assert(width_ratio >= 0.0); // use negative value to indicate that the integer part width is not considered - int width = int(decisive_length * (width_ratio + 1.0)); - if(std::fabs(width_ratio - 0.0) > 1e-6) // note that it is the only correct way for double to check if equal - { - width += 1; // for the decimal point - if(scientific) width += 4; // for the scientific notation, roughly - if(width_ratio < 0.0) width = decisive_length; // for the integer part width is not considered - // double case - this->p_formatter_->set_width(width); this->p_formatter_->set_precision(decisive_length); - this->p_formatter_->set_fillChar(fillchar); this->p_formatter_->set_fixed(!scientific); - this->p_formatter_->set_right(!left); - } - else - { - // int and string case - this->p_formatter_->set_width(width); this->p_formatter_->set_precision(0); - this->p_formatter_->set_fillChar(fillchar); this->p_formatter_->set_fixed(true); - this->p_formatter_->set_right(!left); - } -} - -void formatter::PhysicalFmt::set_context(std::string context) { - context_ = context; - this->adjust_formatter(); -} - -void formatter::PhysicalFmt::set_p_formatter(Fmt* p_formatter) { - this->p_formatter_ = p_formatter; - this->decorator_mode_ = true; -} diff --git a/source/module_base/formatter_physfmt.h b/source/module_base/formatter_physfmt.h deleted file mode 100644 index 78b2deee31..0000000000 --- a/source/module_base/formatter_physfmt.h +++ /dev/null @@ -1,61 +0,0 @@ -#ifndef FORMATTER_PHYSFMT_H -#define FORMATTER_PHYSFMT_H - -#include - -#include "formatter_fmt.h" - -namespace formatter -{ - class PhysicalFmt { - public: - /// @brief default constructor, set default values: context = "none", p_formatter = nullptr - /// @param context available choices see function adjust_formatter() - /// @param p_formatter pointer to the formatter, can be passed with pointer to Fmt object or nullptr - PhysicalFmt(std::string context = "none", Fmt* p_formatter = nullptr); - /// @brief destructor - ~PhysicalFmt(); - - /// @brief adjust the formatter according to the context - /// @param left whether the output string is left aligned - void adjust_formatter(bool left = false); - /// @brief adjust formatter but provide interface to external for more flexibly control precision - /// @param decisive_length for double, it is precision, for int, it is width - /// @param width_ratio for double specifically, the length ratio len(integer)/len(decimal) part. If a negative value is given, then there will not be alignment. - /// @param fillchar most of time it is okay to keep it as default, set as like otherwise - /// @param left whether the output string is left aligned - void adjust_formatter_flexible(const int& decisive_length, - const double& width_ratio = 0.0, - const bool& scientific = false, - const bool& left = false, - const char& fillchar = ' ' - ); - /// @brief setter the context - /// @param context available choices see function adjust_formatter() - void set_context(std::string context); - /// @brief setter the pointer to the formatter - /// @param p_formatter pointer to the formatter, can be passed with pointer to Fmt object or nullptr - void set_p_formatter(Fmt* p_formatter); - /// @brief setter the decorator mode, only for debug and unittest purpose - /// @param decorator_mode if external Fmt object is set to bundle with PhysicalFmt object, then decorator_mode should be set true, otherwise false - void set_decorator_mode(bool decorator_mode) { decorator_mode_ = decorator_mode; } - /// @brief getter the context - /// @return context - std::string get_context() const { return context_; } - /// @brief getter the pointer to the formatter - /// @return pointer to the formatter - Fmt* get_p_formatter() const { return p_formatter_; } - /// @brief getter the decorator mode, only for debug and unittest purpose - /// @return decorator_mode - bool get_decorator_mode() const { return decorator_mode_; } - private: - /// @brief context, available choices see function adjust_formatter() - std::string context_ = "none"; - /// @brief pointer to the formatter, can be passed with pointer to Fmt object or nullptr - Fmt* p_formatter_; - - /// @brief decorator mode, indicating whether the external Fmt object is set to bundle with PhysicalFmt object - bool decorator_mode_ = false; - }; -} -#endif \ No newline at end of file diff --git a/source/module_base/formatter_table.cpp b/source/module_base/formatter_table.cpp deleted file mode 100644 index 97ce9d04c9..0000000000 --- a/source/module_base/formatter_table.cpp +++ /dev/null @@ -1,205 +0,0 @@ -#include "formatter_table.h" -#include -#include - -int formatter::Table::add_col(std::string new_title, std::vector new_col) { - this->ncol_++; - this->titles_.push_back(new_title); - this->data_.push_back(new_col); - return this->ncol_-1; -} - -void formatter::Table::adjust_col_width() { - - this->col_widths_.clear(); - int max_width = 0; - for (int icol = 0; icol < this->ncol_; ++icol) { - int s1 = this->titles_[icol].size(); - int s2 = 0; - for (auto row : this->data_[icol]) { - if (row.size() > s2) { - s2 = row.size(); - } - } - if (s1 > s2) { - if (flexible_width_) { - this->col_widths_.push_back(s1); - } - else { - if (s1 > max_width) { - max_width = s1; - } - } - } - else { - if (flexible_width_) { - this->col_widths_.push_back(s2); - } - else { - if (s2 > max_width) { - max_width = s2; - } - } - } - } - this->col_max_width_ = max_width; - //initialize the vector col_widths_ by all the same number max_width - for (int icol = 0; icol < this->ncol_; ++icol) { - if (!flexible_width_) { - this->col_widths_.push_back(max_width); - this->total_width_ += max_width; - } - else { - this->total_width_ += this->col_widths_[icol]; - if (this->col_max_width_ < this->col_widths_[icol]) { - this->col_max_width_ = this->col_widths_[icol]; - } - } - } - this->total_width_ += this->ncol_+1; // add the width of the delimiters -} - -void formatter::Table::centerize_title() { - for (int icol = 0; icol < this->ncol_; ++icol) { - int s = this->titles_[icol].size(); - int n = this->col_widths_[icol]; - int n1 = (n-s)/2; - int n2 = n-s-n1; - std::string title = ""; - for (int i = 0; i < n1; ++i) { - title += " "; - } - title += this->titles_[icol]; - for (int i = 0; i < n2; ++i) { - title += " "; - } - this->titles_[icol] = title; - } -} - -void formatter::Table::reset() { - this->mode_ = 0; - - this->overall_title = ""; - - this->ncol_ = 0; - this->col_delimiter_ = ' '; - this->frame_switches_ = {1, 1, 0, 0}; - this->frame_delimiters_ = {'-', '-', '|', '|'}; - this->frame_mid_switch_ = 1; - this->frame_mid_delimiter_ = '-'; - this->flexible_width_ = true; - this->col_max_width_ = 0; - this->total_width_ = 0; - - this->title_position_ = 0; - this->clean(); -} - -void formatter::Table::clean() { - this->titles_.clear(); - this->col_widths_.clear(); - this->data_.clear(); -} - -std::string formatter::Table::print_table() { - - this->adjust_col_width(); - if (this->title_position_ == 0) { - this->centerize_title(); - } - std::stringstream ss; - - // the numbers of columns are allowed to be different, get the maximum number of rows - int nrow_max = this->data_[0].size(); - std::vector nrows; - int ncol = this->ncol_; - for (int icol = 0; icol < ncol; ++icol) { - int s = this->data_[icol].size(); - nrows.push_back(s); - if (nrow_max < s) { - nrow_max = s; - } - } - if (this->mode_ != 1) { - if (this->overall_title.size() > 0) { - ss << this->overall_title << std::endl; - } - // print the top frame - if (this->frame_switches_[0]) { - for (int iw = 0; iw < this->total_width_; ++iw) { - ss << this->frame_delimiters_[0]; - } - ss << std::endl; - } - // print the title - if (this->frame_switches_[2]) { - ss << this->frame_delimiters_[2]; - } - for (int icol = 0; icol < ncol; ++icol) { - ss << std::setw(this->col_widths_[icol]) - << std::setfill(' '); - if(this->title_position_ <= 0) { - ss << std::left; - } - else { - ss << std::right; - } - ss << this->titles_[icol]; - if (icol != ncol-1) { - ss << this->col_delimiter_; - } - } - if (this->frame_switches_[3]) { - ss << this->frame_delimiters_[3]; - } - ss << std::endl; - // print the middle frame - if (this->frame_mid_switch_) { - for (int iw = 0; iw < this->total_width_; ++iw) { - ss << this->frame_mid_delimiter_; - } - ss << std::endl; - } - } - // print the data - if (this->mode_ >= 0) { - for (int irow = 0; irow < nrow_max; ++irow) { - if (this->frame_switches_[2]) { - ss << this->frame_delimiters_[2]; - } - for (int icol = 0; icol < ncol; ++icol) { - if (irow < nrows[icol]) { - ss << std::setw(this->col_widths_[icol]) - << std::setfill(' ') - << std::left - << this->data_[icol][irow]; - } - else { - ss << std::setw(this->col_widths_[icol]) - << std::setfill(' ') - << std::left - << ""; - } - if (icol != ncol-1) { - ss << this->col_delimiter_; - } - } - if (this->frame_switches_[3]) { - ss << this->frame_delimiters_[3]; - } - ss << std::endl; - } - } - // finally the bottom frame - if (this->mode_ == 0) { - if (this->frame_switches_[1]) { - for (int iw = 0; iw < this->total_width_; ++iw) { - ss << this->frame_delimiters_[1]; - } - ss << std::endl; - } - } - this->reset(); - return ss.str(); -} diff --git a/source/module_base/formatter_table.h b/source/module_base/formatter_table.h deleted file mode 100644 index 8cafedbb01..0000000000 --- a/source/module_base/formatter_table.h +++ /dev/null @@ -1,181 +0,0 @@ -#ifndef FORMATTER_TABLE_H -#define FORMATTER_TABLE_H - -#include -#include - -namespace formatter -{ - class Table - { - public: - /// @brief default constructor - Table(){}; - /// @brief destructor - ~Table(){}; - /// @brief setter the mode - /// @param new_mode 0: table, 1: data, -1: header - void set_mode(int new_mode) { mode_ = new_mode; } - /// @brief setter the overall title - /// @param new_title overall title - void set_overall_title(std::string new_title) { overall_title = new_title; } - /// @brief setter the titles of each column - /// @param new_titles std::vector of titles - void set_titles(std::vector new_titles) { titles_ = new_titles; } - /// @brief setter the title for one specific column - /// @param icol column index - /// @param new_title new title - void set_title(int icol, std::string new_title) { titles_[icol] = new_title; } - /// @brief setter the column delimiter - /// @param new_delimiter new delimiter - void set_col_delimiter(char new_delimiter) { col_delimiter_ = new_delimiter; } - /// @brief setter the frame switches - /// @param new_switches std::vector of switches, 1: print frame, 0: not print frame - void set_frame_switches(std::vector new_switches) { frame_switches_ = new_switches; } - /// @brief setter the frame switch for one specific frame - /// @param frame frame index, 0: top, 1: down, 2: left, 3: right - /// @param new_switch new switch, 1: print frame, 0: not print frame - void set_frame_switch(int frame, int new_switch) { frame_switches_[frame] = new_switch; } - /// @brief setter the frame delimiters - /// @param new_delimiters std::vector of delimiters - void set_frame_delimiters(std::vector new_delimiters) { frame_delimiters_ = new_delimiters; } - /// @brief setter the frame delimiter for one specific frame - /// @param iframe frame index, 0: top, 1: down, 2: left, 3: right - /// @param new_delimiter new delimiter - void set_frame_delimiter(int iframe, char new_delimiter) { frame_delimiters_[iframe] = new_delimiter; } - /// @brief setter the frame mid switch - /// @param new_switch new switch, 1: print frame, 0: not print frame - void set_frame_mid_switch(int new_switch) { frame_mid_switch_ = new_switch; } - /// @brief setter the frame mid delimiter - /// @param new_delimiter new delimiter - void set_frame_mid_delimiter(char new_delimiter) { frame_mid_delimiter_ = new_delimiter; } - - /// @brief enable the flexible width, if set true, for each column different width will be used - void enable_flexible_width() { flexible_width_ = true; } - /// @brief disable the flexible width - void disable_flexible_width() { flexible_width_ = false; } - /// @brief print frame for top - void enable_up_frame() { frame_switches_[0] = 1; } - /// @brief not print frame for top - void disable_up_frame() { frame_switches_[0] = 0; } - /// @brief print frame for down - void enable_down_frame() { frame_switches_[1] = 1; } - /// @brief not print frame for down - void disable_down_frame() { frame_switches_[1] = 0; } - /// @brief print frame for left - void enable_left_frame() { frame_switches_[2] = 1; } - /// @brief not print frame for left - void disable_left_frame() { frame_switches_[2] = 0; } - /// @brief print frame for right - void enable_right_frame() { frame_switches_[3] = 1; } - /// @brief not print frame for right - void disable_right_frame() { frame_switches_[3] = 0; } - /// @brief print frame between title and data - void enable_mid_frame() { frame_mid_switch_ = 1; } - /// @brief not print frame between title and data - void disable_mid_frame() { frame_mid_switch_ = 0; } - - /// @brief centerize the title - void center_title() { title_position_ = 0; } - /// @brief make title left - void left_title() { title_position_ = -1; } - /// @brief make title right - void right_title() { title_position_ = 1; } - /// @brief add new column of data to the table - /// @param new_title title of the new column - /// @param new_col data, stored in std::vector - /// @return return the index of the new column - int add_col(std::string new_title, std::vector new_col); - int add_cols(std::vector new_titles, std::vector> new_cols); // later - void del_col(int col); // not implemented - void del_col(std::string title); // not implemented - void del_cols(std::vector titles); // not implemented - - /// @brief adjust the width of each column according to the data and title - void adjust_col_width(); - /// @brief DO NOT CALL IT, it is called by adjust_col_width() - void centerize_title(); - /// @brief clean the data - void clean(); - /// @brief reset the table - void reset(); - /// @brief print the table - std::string print_table(); - - /// @brief getter the mode - /// @return mode, 0: table, 1: data, -1: header - int get_mode() const { return mode_; } - /// @brief getter the overall title - /// @return overall title - std::string get_overall_title() const { return overall_title; } - /// @brief getter the number of columns - /// @return number of columns - int get_ncol() const { return ncol_; } - /// @brief getter the titles of each column - /// @return std::vector of titles - std::vector get_titles() const { return titles_; } - /// @brief getter the delimiter between columns - /// @return delimiter - char get_col_delimiter() const { return col_delimiter_; } - /// @brief getter the frame switches - /// @return std::vector of switches, 1: print frame, 0: not print frame - std::vector get_frame_switches() const { return frame_switches_; } - /// @brief getter the frame delimiters - /// @return std::vector of delimiters - std::vector get_frame_delimiters() const { return frame_delimiters_; } - /// @brief getter the frame mid switch - /// @return frame mid switch, 1: print frame, 0: not print frame - int get_frame_mid_switch() const { return frame_mid_switch_; } - /// @brief getter the frame mid delimiter - /// @return frame mid delimiter - char get_frame_mid_delimiter() const { return frame_mid_delimiter_; } - /// @brief getter the boolean controlling flexible width switch - /// @return flexible width switch - bool get_flexible_width() const {return flexible_width_;} - /// @brief getter the width of each column - /// @return std::vector of width - std::vector get_col_widths() const { return col_widths_; } - /// @brief getter the maximum width of each column - /// @return maximum width - int get_col_max_width() const { return col_max_width_; } - /// @brief getter the total width of the table, will be the sum of column width and delimiter width plus 3 (delimiters) - /// @return total width - int get_total_width() const { return total_width_; } - /// @brief getter the data of the table - /// @return std::vector> of data - std::vector> get_data() const { return data_; } - private: - int mode_ = 0; // 0: table, 1: data, -1: header - - /// @brief overall title - std::string overall_title; - - /// @brief number of columns - int ncol_ = 0; - /// @brief titles of each column - std::vector titles_; - /// @brief delimiter between columns - char col_delimiter_ = ' '; - /// @brief frame switches, 1: print frame, 0: not print frame, positional info.: 0: top, 1: down, 2: left, 3: right - std::vector frame_switches_ = {1, 1, 0, 0}; - /// @brief frame delimiters, positional info.: 0: top, 1: down, 2: left, 3: right - std::vector frame_delimiters_ = {'-', '-', '|', '|'}; - /// @brief frame mid switch, the mid frame means the frame between title and data, 1: print frame, 0: not print frame - int frame_mid_switch_ = 1; - /// @brief frame mid delimiter - char frame_mid_delimiter_ = '-'; - /// @brief if set true, for each column different width will be used - bool flexible_width_ = true; - /// @brief width of each column - std::vector col_widths_; - /// @brief maximum width of each column - int col_max_width_ = 0; - /// @brief total width of the table - int total_width_ = 0; - /// @brief data of the table - int title_position_ = -1; - // warning: the col data is stored here row-by-row - std::vector> data_; - }; -} -#endif \ No newline at end of file diff --git a/source/module_base/ndarray.h b/source/module_base/ndarray.h new file mode 100644 index 0000000000..585af603b8 --- /dev/null +++ b/source/module_base/ndarray.h @@ -0,0 +1,226 @@ +/** + * @file NDArray.h + * @author your name (you@domain.com) + * @brief under the restriction of C++11, a simple alternative to std::vector + std::mdspan. In module_base/module_container/ATen/tensor.h, tensor class provides a cross-device container, but std::string is not supported. Therefore, this class is to provide a general (but CPU-only) container for multi-dimensional data. It can easily convert to ontainer::Tensor. + * @version 0.1 + * @date 2024-04-24 + * + * @copyright Copyright (c) 2024 + * + */ + +#ifndef NDARRAY_H +#define NDARRAY_H + +#include +#include +#include +#include +#include +#include +// for heterogeneous computing, we can use ATen::Tensor +//#include "./module_container/ATen/tensor.h" + +/** + * @brief under the restriction of C++11, a simple alternative to std::vector + std::mdspan. In module_base/module_container/ATen/tensor.h, tensor class provides a cross-device container, but std::string is not supported. Therefore, this class is to provide a general (but CPU-only) container for multi-dimensional data. It can easily convert to container::Tensor. + * + * @tparam T + */ +template +class NDArray +{ + // align with STL container implementation, there are several functions compulsory to be implemented + // constructor: default, copy, move, initializer_list + // operator: =, ==, !=, <, <=, >, >= + // iterator: begin, cbegin, end, cend + // capacity: size, empty, max_size, reserve, shrink_to_fit + // element access: [], at, front, back, data + // modifiers: clear, insert, erase, push_back, pop_back, resize, swap + // allocator: get_allocator +public: + // constructors + /** + * @brief Construct a new NDArray object + * + */ + NDArray()= delete; + // initializer_list constructor + NDArray(std::initializer_list il) : shape_(il), data_(std::accumulate(shape_.begin(), shape_.end(), 1, std::multiplies())) {} + NDArray(std::initializer_list il) : shape_(il.begin(), il.end()), data_(std::accumulate(shape_.begin(), shape_.end(), 1, std::multiplies())) {} + // variadic template constructor, (delegate constructor) + template NDArray(const size_t idx, Args... args) : NDArray({idx, static_cast(args)...}) {} + template NDArray(const int& idx, Args... args) : NDArray({idx, static_cast(args)...}) {} // not happy with this because size_t can have larger range + // copy constructor + NDArray(const NDArray& other) : data_(other.data_), shape_(other.shape_) {} + // move constructor + NDArray(NDArray&& other) : data_(std::move(other.data_)), shape_(std::move(other.shape_)) {} + + // destructor + ~NDArray() {} + + // operators + /** + * @brief = operator, copy assignment + * + * @param other + * @return NDArray& + */ + NDArray& operator=(const NDArray& other) + { + if (this != &other) + { + data_ = other.data_; + shape_ = other.shape_; + } + return *this; + } + /** + * @brief = operator, move assignment + */ + NDArray& operator=(NDArray&& other) + { + if (this != &other) + { + data_ = std::move(other.data_); + shape_ = std::move(other.shape_); + } + return *this; + } + + /** + * @brief == operator + * + * @param other + * @return true if the data and shape are the same + * @return false otherwise + */ + bool operator==(const NDArray& other) const { return data_ == other.data_ && shape_ == other.shape_; } + /** + * @brief != operator + * + * @param other + * @return true if the data and shape are different + * @return false otherwise + */ + bool operator!=(const NDArray& other) const { return !(*this == other); } + // other operators are not generally supported + + // element access + /** + * @brief at function + * + * @tparam Args + * @param args indices of the element + * @return T& or const T& + */ + template T& at(const size_t idx, Args... args) { return data_[index(idx, args...)]; } + template const T& at(const size_t idx, Args... args) const { return data_[index(idx, args...)]; } + /** + * @brief [] operator + * + * @tparam Args + * @param args indices of the element + * @return T& or const T& + */ + template T& operator()(const size_t idx, Args... args) { return data_[index(idx, args...)]; } + template const T& operator()(const size_t idx, Args... args) const { return data_[index(idx, args...)]; } + // front + T& front() { return data_.front(); } + const T& front() const { return data_.front(); } + // back + T& back() { return data_.back(); } + const T& back() const { return data_.back(); } + // data + T* data() { return data_.data(); } + const T* data() const { return data_.data(); } + + // iterators + // iterators on the whole data + T* begin() { return data_.data(); } + T* end() { return data_.data() + data_.size(); } + const T* cbegin() const { return data_.data(); } + const T* cend() const { return data_.data() + data_.size(); } + // iterators on different dimensions + + // capacity + // size + size_t size() const { return data_.size(); } + size_t size(const size_t& dim) const { return shape_.at(dim); } + // empty + bool empty() const { return data_.empty(); } + // multi-dimensional specific + // shape + const std::vector& shape() const { return shape_; } + // reshape + template + void reshape(Args... args) + { + // DEVELP WARNING: what if arg = -2? :) + // save args into a vector + //std::vector dims = {static_cast(args)...}; + std::vector dims = {args...}; + // assert number of -1 in dims is at most 1 + // -1 is not type-safe!!! + size_t count = std::count_if(dims.begin(), dims.end(), [](size_t i) { return i == -1; }); + assert(count <= 1); + // if there is -1, calculate the size + if (count == 1) + { + size_t size = 1; + for (size_t i = 0; i < dims.size(); ++i) + { + if (dims[i] != -1) + { + size *= dims[i]; + } + } + size_t idx = std::find(dims.begin(), dims.end(), -1) - dims.begin(); + dims[idx] = data_.size() / size; + } + // calculate the size + size_t size = std::accumulate(dims.begin(), dims.end(), 1, std::multiplies()); + // assert size is the same + assert(size == data_.size()); + // assign dims to shape_ + std::copy(dims.begin(), dims.end(), shape_.begin()); + } + + // interface to ATen::Tensor, but constraint to int, double, float, std::complex, std::complex + /** + * @brief SFINAE (Substitution Failure Is Not An Error) to_tensor function, only if T is int, double, float, std::complex, std::complex, otherwise there is no such function + * + * @return container::Tensor, only if T is int, double, float, std::complex, std::complex + */ + // std::enable_if< + // std::is_same::value + // || std::is_same::value + // || std::is_same::value + // || std::is_same>::value + // || std::is_same>::value, container::Tensor + // >::type to_tensor() const + // { + // container::TensorShape shape(shape_); + // container::Tensor result = container::Tensor(container::DataTypeToEnum::value, shape); + // std::memcpy(result.data(), data_.data(), data_.size() * sizeof(T)); + // return result; + // } + template + size_t index(const size_t idx, Args... args) const + { + assert(sizeof...(args) == shape_.size() - 1); // assert the indices are the same as the shape + size_t indices[] = {idx, static_cast(args)...}; + size_t index = 0; + for (size_t i = 0; i < shape_.size(); ++i) + { + index += indices[i] * std::accumulate(shape_.begin() + i + 1, shape_.end(), 1, std::multiplies()); + } + assert(index < data_.size()); // assert the index is within the data + return index; + } +private: + std::vector shape_; + // for GPU-compatible data container, will be replaced by raw pointer + std::vector data_; +}; + +#endif // NDARRAY_H \ No newline at end of file diff --git a/source/module_base/test/CMakeLists.txt b/source/module_base/test/CMakeLists.txt index 94487e27bc..68556121d4 100644 --- a/source/module_base/test/CMakeLists.txt +++ b/source/module_base/test/CMakeLists.txt @@ -16,17 +16,14 @@ AddTest( ) AddTest( TARGET base_timer - LIBS formatter SOURCES timer_test.cpp ../timer.cpp ../global_variable.cpp ) AddTest( TARGET base_tool_quit - LIBS formatter SOURCES tool_quit_test.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp ) AddTest( TARGET base_tool_check - LIBS formatter SOURCES tool_check_test.cpp ../tool_check.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp ) AddTest( @@ -35,7 +32,7 @@ AddTest( ) ADDTest( TARGET base_global_function - LIBS ${math_libs} formatter + LIBS ${math_libs} SOURCES global_function_test.cpp ../global_function.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../memory.cpp ../timer.cpp ) AddTest( @@ -44,7 +41,7 @@ AddTest( ) AddTest( TARGET base_matrix3 - LIBS ${math_libs} formatter + LIBS ${math_libs} SOURCES matrix3_test.cpp ../matrix3.cpp ../matrix.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp ) AddTest( @@ -57,12 +54,11 @@ AddTest( ) AddTest( TARGET base_matrix - LIBS ${math_libs} formatter + LIBS ${math_libs} SOURCES matrix_test.cpp ../matrix.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp ) AddTest( TARGET base_complexarray - LIBS formatter SOURCES complexarray_test.cpp ../complexarray.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp ) AddTest( @@ -80,29 +76,27 @@ AddTest( ) AddTest( TARGET base_ylmreal - LIBS ${math_libs} device formatter + LIBS ${math_libs} device SOURCES math_ylmreal_test.cpp ../math_ylmreal.cpp ../complexmatrix.cpp ../global_variable.cpp ../ylm.cpp ../realarray.cpp ../timer.cpp ../matrix.cpp ../vector3.h ../parallel_reduce.cpp ../parallel_global.cpp ../parallel_common.cpp ../memory.cpp ../libm/branred.cpp ../libm/sincos.cpp ) AddTest( TARGET base_math_sphbes - LIBS formatter SOURCES math_sphbes_test.cpp ../math_sphbes.cpp ../timer.cpp ) AddTest( TARGET base_mathzone - LIBS ${math_libs} formatter + LIBS ${math_libs} SOURCES mathzone_test.cpp ../matrix3.cpp ../matrix.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp ) AddTest( TARGET base_mathzone_add1 - LIBS ${math_libs} formatter + LIBS ${math_libs} SOURCES mathzone_add1_test.cpp ../mathzone_add1.cpp ../math_sphbes.cpp ../matrix3.cpp ../matrix.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp ) AddTest( TARGET base_math_polyint - LIBS formatter SOURCES math_polyint_test.cpp ../math_polyint.cpp ../realarray.cpp ../timer.cpp ) AddTest( @@ -116,12 +110,12 @@ AddTest( ) AddTest( TARGET base_inverse_matrix - LIBS ${math_libs} formatter + LIBS ${math_libs} SOURCES inverse_matrix_test.cpp ../inverse_matrix.cpp ../complexmatrix.cpp ../matrix.cpp ../timer.cpp ) AddTest( TARGET base_mymath - LIBS formatter + LIBS SOURCES mymath_test.cpp ../mymath.cpp ../timer.cpp ) AddTest( @@ -131,7 +125,7 @@ AddTest( AddTest( TARGET base_math_chebyshev - LIBS ${math_libs} formatter + LIBS ${math_libs} SOURCES math_chebyshev_test.cpp ../math_chebyshev.cpp ../tool_quit.cpp ../global_variable.cpp ../timer.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ) @@ -155,7 +149,6 @@ AddTest( AddTest( TARGET base_ylm - LIBS formatter SOURCES ylm_test.cpp ../ylm.cpp ../timer.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ) @@ -166,13 +159,11 @@ AddTest( AddTest( TARGET base_global_file - LIBS formatter SOURCES global_file_test.cpp ../global_file.cpp ../global_function.cpp ../tool_quit.cpp ../global_variable.cpp ../memory.cpp ../timer.cpp ) AddTest( TARGET base_tool_title - LIBS formatter SOURCES tool_title_test.cpp ../tool_title.cpp ../global_variable.cpp ../global_function.cpp ../timer.cpp ../tool_quit.cpp ../global_file.cpp ../memory.cpp ) @@ -189,7 +180,7 @@ AddTest( AddTest( TARGET spherical_bessel_transformer SOURCES spherical_bessel_transformer_test.cpp ../spherical_bessel_transformer.cpp ../math_sphbes.cpp ../math_integral.cpp ../timer.cpp - LIBS ${math_libs} formatter + LIBS ${math_libs} ) AddTest( @@ -198,30 +189,33 @@ AddTest( LIBS ${math_libs} ) -AddTest( - TARGET formatter_test - LIBS formatter - SOURCES formatter_fmt_test.cpp formatter_physfmt_test.cpp formatter_table_test.cpp formatter_contextfmt_test.cpp -) - AddTest( TARGET clebsch_gordan_coeff_test SOURCES clebsch_gordan_coeff_test.cpp ../clebsch_gordan_coeff.cpp ../intarray.cpp ../realarray.cpp ../complexmatrix.cpp ../matrix.cpp ../timer.cpp ../math_ylmreal.cpp ../global_variable.cpp ../ylm.cpp ../timer.cpp ../vector3.h ../parallel_reduce.cpp ../parallel_global.cpp ../parallel_common.cpp ../memory.cpp ../libm/branred.cpp ../libm/sincos.cpp ../inverse_matrix.cpp ../lapack_connector.h - LIBS ${math_libs} formatter device + LIBS ${math_libs} device ) AddTest( TARGET assoc_laguerre_test SOURCES assoc_laguerre_test.cpp ../assoc_laguerre.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp - LIBS ${math_libs} formatter + LIBS ${math_libs} +) + +AddTest( + TARGET ndarray_test + SOURCES ndarray_test.cpp +) + +AddTest( + TARGET formatter_test + SOURCES formatter_test.cpp ) if(ENABLE_GOOGLEBENCH) AddTest( TARGET perf_sphbes - LIBS formatter SOURCES perf_sphbes_test.cpp ../math_sphbes.cpp ../timer.cpp ) endif() diff --git a/source/module_base/test/formatter_contextfmt_test.cpp b/source/module_base/test/formatter_contextfmt_test.cpp deleted file mode 100644 index 75b34e41c1..0000000000 --- a/source/module_base/test/formatter_contextfmt_test.cpp +++ /dev/null @@ -1,397 +0,0 @@ -#include "../formatter_contextfmt.h" -#include - -/************************************************ - * unit test of class ContextFmt - ***********************************************/ - -/** - * - Tested Functions: - * - ContextFmt() - * - Default constructor - * - set_context() - * - Set context, adjust PhysicalFmt in it - * - operator<<() - * - Stream operator, import data, convert format and save data into Table object - * - reset() - * - Reset the context - * - str() - * - Pop up the data in Table object imported by using << operator - * - enable_title() - * - Enable title of Table object - * - disable_title() - * - Disable title of Table object - * - only_title() - * - Only print title of Table object - * - enable_iterative() - * - For SCF case only presently, will print title for once and data for many times - * - disable_iterative() - * - Disable iterative - */ - -class ContextFmtTest : public testing::Test -{ -}; - -TEST_F(ContextFmtTest, DefaultConstructor) { - formatter::ContextFmt context_fmt; - EXPECT_NE(context_fmt.get_p_phys_fmt(), nullptr); - EXPECT_EQ(context_fmt.get_p_phys_fmt()->get_context(), "none"); - EXPECT_EQ(context_fmt.get_mode(), 1); - EXPECT_EQ(context_fmt.get_ncol(), 0); - EXPECT_EQ(context_fmt.get_phys_fmt().size(), 0); - EXPECT_EQ(context_fmt.get_nrows().size(), 0); -} - -TEST_F(ContextFmtTest, SetContext1branch1) { - formatter::ContextFmt context_fmt; - context_fmt.set_context("test"); - EXPECT_EQ(context_fmt.get_p_phys_fmt()->get_context(), "none"); - EXPECT_EQ(context_fmt.get_ncol(), 0); - EXPECT_EQ(context_fmt.get_phys_fmt().size(), 0); -} - -TEST_F(ContextFmtTest, SectContext1branch2) { - formatter::ContextFmt context_fmt; - context_fmt.set_context("vector3d"); - EXPECT_EQ(context_fmt.get_context(), "vector3d"); - EXPECT_EQ(context_fmt.get_ncol(), 3); - EXPECT_EQ(context_fmt.get_phys_fmt().size(), 3); - for (int i = 0; i < 3; ++i) { - EXPECT_EQ(context_fmt.get_phys_fmt()[i], "coordinate"); - } - EXPECT_EQ(context_fmt.get_mode(), 1); -} - -TEST_F(ContextFmtTest, SetContext2) { - formatter::ContextFmt context_fmt; - std::string* physfmt = new std::string[3]; - physfmt[0] = "coordinate"; - physfmt[1] = "coordinate"; - physfmt[2] = "coordinate"; - int* nrow = new int[3]; - nrow[0] = 3; - nrow[1] = 2; - nrow[2] = 4; - context_fmt.set_context(3, physfmt, nrow); - EXPECT_EQ(context_fmt.get_context(), ""); - EXPECT_EQ(context_fmt.get_ncol(), 3); - EXPECT_EQ(context_fmt.get_phys_fmt().size(), 3); - for (int i = 0; i < 3; ++i) { - EXPECT_EQ(context_fmt.get_phys_fmt()[i], "coordinate"); - } - for (int i = 0; i < 3; ++i) { - EXPECT_EQ(context_fmt.get_nrows()[i], nrow[i]); - } - delete[] physfmt; - delete[] nrow; -} - -TEST_F(ContextFmtTest, SetContext3) { - formatter::ContextFmt context_fmt; - std::vector physfmt; - physfmt.push_back("coordinate"); - physfmt.push_back("coordinate"); - physfmt.push_back("coordinate"); - context_fmt.set_context(physfmt); - EXPECT_EQ(context_fmt.get_context(), ""); - EXPECT_EQ(context_fmt.get_ncol(), 3); - EXPECT_EQ(context_fmt.get_phys_fmt().size(), 3); - for (int i = 0; i < 3; ++i) { - EXPECT_EQ(context_fmt.get_phys_fmt()[i], "coordinate"); - } -} -// vector3d context -TEST_F(ContextFmtTest, StreamOperatorLeft1int) { - formatter::ContextFmt context_fmt; - context_fmt.set_context("vector3d"); - context_fmt<<1; - EXPECT_EQ(context_fmt.get_cache_title(), ""); - EXPECT_EQ(context_fmt.get_icol(), 1); - EXPECT_EQ(context_fmt.get_title_switch()%2, 1); - context_fmt<<2<<3; - EXPECT_EQ(context_fmt.get_cache_title(), ""); - EXPECT_EQ(context_fmt.get_icol(), 3); - EXPECT_EQ(context_fmt.get_title_switch()%2, 1); - std::cout< v1 = {1, 2, 3}; - context_fmt< v2 = {4, 5, 6}; - std::vector v3 = {7, 8, 9}; - context_fmt< v1 = {1.0, 2.0, 3.0}; - context_fmt< v2 = {4.0, 5.0, 6.0}; - std::vector v3 = {7.0, 8.0, 9.0}; - context_fmt< v1 = {"1", "2", "3"}; - context_fmt< v2 = {"4", "5", "6"}; - std::vector v3 = {"7", "8", "9"}; - context_fmt< - -/************************************************ - * unit test of class Fmt - ***********************************************/ - -/** - * - Tested Functions: - * - Fmt() - * - default constructor, default values see formatter.h - * - Fmt(int width, int precision, char fillChar, bool fixed, bool right, bool error) - * - parameterized constructor - * - set_width(int width) - * - setter of width - * - set_precision(int precision) - * - setter of precision - * - set_fillChar(char fillChar) - * - setter of fillChar - * - set_fixed(bool fixed) - * - setter of scientific notation boolean, fixed means not scientific - * - set_right(bool right) - * - setter of right alignment boolean - * - set_error(bool error) - * - setter of + sign for positive numbers boolean - * - format(T value) - * - format a value, according to width, precision, fillChar, fixed, right, error - */ - -class FmtTest : public testing::Test -{ -}; - -TEST_F(FmtTest, DefaultConstructor) { - formatter::Fmt fmt; - EXPECT_EQ(fmt.get_width(), 4); - EXPECT_EQ(fmt.get_precision(), 2); - EXPECT_EQ(fmt.get_fillChar(), ' '); - EXPECT_EQ(fmt.get_fixed(), true); - EXPECT_EQ(fmt.get_right(), true); - EXPECT_EQ(fmt.get_error(), false); -} - -TEST_F(FmtTest, ParameterizedConstructor) { - formatter::Fmt fmt(10, 5, '0', false, false, true); - EXPECT_EQ(fmt.get_width(), 10); - EXPECT_EQ(fmt.get_precision(), 5); - EXPECT_EQ(fmt.get_fillChar(), '0'); - EXPECT_EQ(fmt.get_fixed(), false); - EXPECT_EQ(fmt.get_right(), false); - EXPECT_EQ(fmt.get_error(), true); -} - -TEST_F(FmtTest, Setters) { - formatter::Fmt fmt; - fmt.set_width(10); - fmt.set_precision(5); - fmt.set_fillChar('0'); - fmt.set_fixed(false); - fmt.set_right(false); - fmt.set_error(true); - EXPECT_EQ(fmt.get_width(), 10); - EXPECT_EQ(fmt.get_precision(), 5); - EXPECT_EQ(fmt.get_fillChar(), '0'); - EXPECT_EQ(fmt.get_fixed(), false); - EXPECT_EQ(fmt.get_right(), false); - EXPECT_EQ(fmt.get_error(), true); -} - -TEST_F(FmtTest, Format) { - formatter::Fmt fmt; - EXPECT_EQ(fmt.format(1), "1.00"); - EXPECT_EQ(fmt.format(1.23456789), "1.23"); - EXPECT_EQ(fmt.format(1.23456789e-10), "0.00"); - EXPECT_EQ(fmt.format(1.23456789e10), "12345678900.00"); - EXPECT_EQ(fmt.format(-1), "-1.00"); - EXPECT_EQ(fmt.format(-1.23456789), "-1.23"); - EXPECT_EQ(fmt.format(-1.23456789e-10), "-0.00"); - EXPECT_EQ(fmt.format(-1.23456789e10), "-12345678900.00"); - - EXPECT_EQ(fmt.format((std::string)"hello"), "hello"); -} - -TEST_F(FmtTest, SpecialFormats) { - formatter::Fmt fmt; - fmt.set_width(8); fmt.set_precision(4); fmt.set_fillChar(' '); fmt.set_fixed(true); fmt.set_right(true); fmt.set_error(false); - EXPECT_EQ(fmt.format(1), " 1.0000"); - fmt.set_error(true); - EXPECT_EQ(fmt.format(1), " +1.0000"); - EXPECT_EQ(fmt.format(-1), " -1.0000"); -} - -TEST_F(FmtTest, ComplexFormat) { - formatter::Fmt fmt; - fmt.set_width(8); fmt.set_precision(4); fmt.set_fillChar(' '); fmt.set_fixed(true); fmt.set_right(true); fmt.set_error(false); - EXPECT_EQ(fmt.format(std::complex(1, 2)), "( 1.0000, 2.0000)"); - fmt.set_error(true); - EXPECT_EQ(fmt.format(std::complex(1, 2)), "( +1.0000, +2.0000)"); - fmt.set_width(20); fmt.set_precision(10); fmt.set_fillChar(' '); fmt.set_fixed(true); fmt.set_right(true); fmt.set_error(false); - EXPECT_EQ(fmt.format(std::complex(1, 2)), "( 1.0000000000, 2.0000000000)"); - fmt.set_error(true); - EXPECT_EQ(fmt.format(std::complex(1, 2)), "( +1.0000000000, +2.0000000000)"); - EXPECT_EQ(fmt.format(std::complex(1, -2)), "( +1.0000000000, -2.0000000000)"); - -} \ No newline at end of file diff --git a/source/module_base/test/formatter_physfmt_test.cpp b/source/module_base/test/formatter_physfmt_test.cpp deleted file mode 100644 index fddb86f53e..0000000000 --- a/source/module_base/test/formatter_physfmt_test.cpp +++ /dev/null @@ -1,105 +0,0 @@ -#include "../formatter_physfmt.h" -#include - -/************************************************ - * unit test of class PhysicalFmt - ***********************************************/ - -/** - * - Tested Functions: - * - PhysicalFmt() - * - default constructor, default values see formatter.h - * - PhysicalFmt(std::string context, Fmt* p_formatter) - * - parameterized constructor, used to bundle with a formatter, set it according to the context and predefined rules, see function body of adjust_formatter() - * - adjust_formatter(bool right = true) - * - adjust the formatter according to the context - * - set_context(std::string context) - * - setter of context - * - set_p_formatter(Fmt* p_formatter) - * - setter of p_formatter, the pointer to Fmt object which is used to format the value - * - set_decorator_mode(bool decorator_mode) - * - setter of decorator_mode boolean - */ - -class PhysFmtTest : public testing::Test -{ -}; - -TEST_F(PhysFmtTest, DefaultConstructor) { - formatter::PhysicalFmt physfmt; - EXPECT_EQ(physfmt.get_context(), "none"); - EXPECT_NE(physfmt.get_p_formatter(), nullptr); - EXPECT_FALSE(physfmt.get_decorator_mode()); -} - -TEST_F(PhysFmtTest, ParameterizedConstructor) { - formatter::Fmt fmt; - formatter::PhysicalFmt physfmt("test", &fmt); - EXPECT_EQ(physfmt.get_context(), "test"); - EXPECT_EQ(physfmt.get_p_formatter(), &fmt); - EXPECT_TRUE(physfmt.get_decorator_mode()); -} - -TEST_F(PhysFmtTest, AdjustFormatter) { - formatter::Fmt fmt; - formatter::PhysicalFmt physfmt("energy", &fmt); - physfmt.adjust_formatter(); - EXPECT_EQ(fmt.get_width(), 20); - EXPECT_EQ(fmt.get_precision(), 10); - EXPECT_EQ(fmt.get_fillChar(), ' '); - EXPECT_EQ(fmt.get_fixed(), true); - EXPECT_EQ(fmt.get_right(), true); - EXPECT_EQ(fmt.get_error(), false); - physfmt.adjust_formatter(true); - EXPECT_EQ(fmt.get_width(), 20); - EXPECT_EQ(fmt.get_precision(), 10); - EXPECT_EQ(fmt.get_fillChar(), ' '); - EXPECT_EQ(fmt.get_fixed(), true); - EXPECT_EQ(fmt.get_right(), false); - EXPECT_EQ(fmt.get_error(), false); -} - -TEST_F(PhysFmtTest, SetContext) { - formatter::PhysicalFmt physfmt; - physfmt.set_context("energy"); - EXPECT_EQ(physfmt.get_context(), "energy"); - EXPECT_EQ(physfmt.get_p_formatter()->get_width(), 20); - EXPECT_EQ(physfmt.get_p_formatter()->get_precision(), 10); - EXPECT_EQ(physfmt.get_p_formatter()->get_fillChar(), ' '); - EXPECT_EQ(physfmt.get_p_formatter()->get_fixed(), true); - EXPECT_EQ(physfmt.get_p_formatter()->get_right(), true); - EXPECT_EQ(physfmt.get_p_formatter()->get_error(), false); -} - -TEST_F(PhysFmtTest, Setpformatter) { - formatter::Fmt fmt; - formatter::PhysicalFmt physfmt; - physfmt.set_p_formatter(&fmt); - EXPECT_EQ(physfmt.get_p_formatter(), &fmt); -} - -TEST_F(PhysFmtTest, SetDecoratorMode) { - formatter::PhysicalFmt physfmt; - physfmt.set_decorator_mode(true); - EXPECT_TRUE(physfmt.get_decorator_mode()); -} - -TEST_F(PhysFmtTest, AdjustFormatterFlexible) -{ - formatter::PhysicalFmt physfmt; - physfmt.adjust_formatter_flexible(10, 0.5); // means for double, decimal part is 10, integer part is 5 - EXPECT_EQ(physfmt.get_p_formatter()->get_width(), 16); - EXPECT_EQ(physfmt.get_p_formatter()->get_precision(), 10); - EXPECT_EQ(physfmt.get_p_formatter()->get_fillChar(), ' '); - EXPECT_EQ(physfmt.get_p_formatter()->get_fixed(), true); - EXPECT_EQ(physfmt.get_p_formatter()->get_right(), true); - EXPECT_EQ(physfmt.get_p_formatter()->get_error(), false); - - physfmt.adjust_formatter_flexible(8); // means for int, width is 8 - EXPECT_EQ(physfmt.get_p_formatter()->get_width(), 8); - EXPECT_EQ(physfmt.get_p_formatter()->get_precision(), 0); - EXPECT_EQ(physfmt.get_p_formatter()->get_fillChar(), ' '); - EXPECT_EQ(physfmt.get_p_formatter()->get_fixed(), true); - EXPECT_EQ(physfmt.get_p_formatter()->get_right(), true); - EXPECT_EQ(physfmt.get_p_formatter()->get_error(), false); -} \ No newline at end of file diff --git a/source/module_base/test/formatter_table_test.cpp b/source/module_base/test/formatter_table_test.cpp deleted file mode 100644 index a1532f884b..0000000000 --- a/source/module_base/test/formatter_table_test.cpp +++ /dev/null @@ -1,246 +0,0 @@ -#include "../formatter_table.h" -#include - -/************************************************ - * unit test of class Table - ***********************************************/ - -/** - * - Tested Functions: - * - Table() - * - default constructor, default values see formatter.h - * - set_mode(int mode) - * - setter of mode - * - set_col_delimiter(char col_delimiter) - * - setter of col_delimiter - * - set_frame_switches(std::vector frame_switches) - * - setter of frame_switches - * - set_frame_delimiters(std::vector frame_delimiters) - * - setter of frame_delimiters - * - set_frame_mid_switch(bool frame_mid_switch) - * - setter of frame_mid_switch - * - set_frame_mid_delimiter(char frame_mid_delimiter) - * - setter of frame_mid_delimiter - * - enable_flexible_width() - * - enable the flexible width mode, which adjusts the column width according to the data - * - disable_flexible_width() - * - disable the flexible width mode, which sets the column width to the maximum width of the data - * - enable_up_frame() - * - enable the upper frame output - * - disable_up_frame() - * - disable the upper frame output - * - enable_down_frame() - * - enable the lower frame output - * - disable_down_frame() - * - disable the lower frame output - * - enable_left_frame() - * - enable the left frame output - * - disable_left_frame() - * - disable the left frame output - * - enable_right_frame() - * - enable the right frame output - * - disable_right_frame() - * - disable the right frame output - * - enable_mid_frame() - * - enable the frame between title and data output - * - disable_mid_frame() - * - disable the frame between title and data output - * - add_col(std::string title, std::vector data) - * - add a column to the table - * - reset() - * - reset the table - * - adjust_col_width() - * - adjust the column width according to the data - * - print_table() - * - print the table - */ - -class TableTest : public testing::Test -{ -}; - -TEST_F(TableTest, DefaultConstructor) { - formatter::Table table; - EXPECT_EQ(table.get_mode(), 0); - EXPECT_EQ(table.get_ncol(), 0); - EXPECT_EQ(table.get_col_delimiter(), ' '); - std::vector frame_switches = table.get_frame_switches(); - EXPECT_EQ(frame_switches.size(), 4); - EXPECT_EQ(frame_switches[0], 1); - EXPECT_EQ(frame_switches[1], 1); - EXPECT_EQ(frame_switches[2], 0); - EXPECT_EQ(frame_switches[3], 0); - std::vector frame_delimiters = table.get_frame_delimiters(); - EXPECT_EQ(frame_delimiters.size(), 4); - EXPECT_EQ(frame_delimiters[0], '-'); - EXPECT_EQ(frame_delimiters[1], '-'); - EXPECT_EQ(frame_delimiters[2], '|'); - EXPECT_EQ(frame_delimiters[3], '|'); - EXPECT_EQ(table.get_frame_mid_switch(), 1); - EXPECT_EQ(table.get_frame_mid_delimiter(), '-'); - EXPECT_TRUE(table.get_flexible_width()); - EXPECT_EQ(table.get_col_max_width(), 0); - EXPECT_EQ(table.get_total_width(), 0); -} - -TEST_F(TableTest, Setter) { - formatter::Table table; - table.set_mode(1); - EXPECT_EQ(table.get_mode(), 1); - table.set_col_delimiter(','); - EXPECT_EQ(table.get_col_delimiter(), ','); - table.set_frame_switches(std::vector({1, 0, 1, 0})); - std::vector frame_switches = table.get_frame_switches(); - EXPECT_EQ(frame_switches.size(), 4); - EXPECT_EQ(frame_switches[0], 1); - EXPECT_EQ(frame_switches[1], 0); - EXPECT_EQ(frame_switches[2], 1); - EXPECT_EQ(frame_switches[3], 0); - table.set_frame_delimiters(std::vector{'-', '-', '|', '|'}); - std::vector frame_delimiters = table.get_frame_delimiters(); - EXPECT_EQ(frame_delimiters.size(), 4); - EXPECT_EQ(frame_delimiters[0], '-'); - EXPECT_EQ(frame_delimiters[1], '-'); - EXPECT_EQ(frame_delimiters[2], '|'); - EXPECT_EQ(frame_delimiters[3], '|'); - table.set_frame_mid_switch(0); - EXPECT_EQ(table.get_frame_mid_switch(), 0); - table.set_frame_mid_delimiter('+'); - EXPECT_EQ(table.get_frame_mid_delimiter(), '+'); - - table.enable_flexible_width(); - EXPECT_TRUE(table.get_flexible_width()); - table.disable_flexible_width(); - EXPECT_FALSE(table.get_flexible_width()); - table.enable_up_frame(); - EXPECT_EQ(table.get_frame_switches()[0], 1); - table.disable_up_frame(); - EXPECT_EQ(table.get_frame_switches()[0], 0); - table.enable_down_frame(); - EXPECT_EQ(table.get_frame_switches()[1], 1); - table.disable_down_frame(); - EXPECT_EQ(table.get_frame_switches()[1], 0); - table.enable_left_frame(); - EXPECT_EQ(table.get_frame_switches()[2], 1); - table.disable_left_frame(); - EXPECT_EQ(table.get_frame_switches()[2], 0); - table.enable_right_frame(); - EXPECT_EQ(table.get_frame_switches()[3], 1); - table.disable_right_frame(); - EXPECT_EQ(table.get_frame_switches()[3], 0); - table.enable_mid_frame(); - EXPECT_EQ(table.get_frame_mid_switch(), 1); - table.disable_mid_frame(); - EXPECT_EQ(table.get_frame_mid_switch(), 0); -} - -TEST_F(TableTest, AddCol) { - formatter::Table table; - int ncol = table.get_ncol(); - std::vector col = {"a", "b", "c"}; - std::string col_name = "col"; - table.add_col(col_name, col); - EXPECT_EQ(table.get_ncol(), ncol + 1); - EXPECT_EQ(table.get_titles()[ncol], col_name); -} - -TEST_F(TableTest, Reset) { - formatter::Table table; - std::string col_name1 = "Column 1"; - std::string col_name2 = "Column 2"; - table.add_col(col_name1, (std::vector){"Data 1"}); - table.add_col(col_name2, (std::vector){"Data 2", "Longer Data 2"}); - table.adjust_col_width(); - - table.reset(); - - EXPECT_EQ(table.get_ncol(), 0); - EXPECT_TRUE(table.get_titles().empty()); - EXPECT_EQ(table.get_col_delimiter(), ' '); - EXPECT_EQ(table.get_frame_switches(), std::vector({1, 1, 0, 0})); - EXPECT_EQ(table.get_frame_delimiters(), std::vector({'-', '-', '|', '|'})); - EXPECT_TRUE(table.get_flexible_width()); - EXPECT_TRUE(table.get_col_widths().empty()); - EXPECT_EQ(table.get_col_max_width(), 0); - EXPECT_EQ(table.get_total_width(), 0); - EXPECT_TRUE(table.get_data().empty()); -} - -TEST_F(TableTest, AdjustColWidth) { - formatter::Table table; - - std::string col_name1 = "Column 1"; - std::string col_name2 = "Column 2"; - table.enable_flexible_width(); - // Test with data - table.add_col(col_name1, (std::vector){"Data 1"}); - table.add_col(col_name2, (std::vector){"Data 2", "Longer Data 2"}); - table.adjust_col_width(); - EXPECT_EQ(table.get_col_widths(), std::vector({8, 13})); - EXPECT_EQ(table.get_col_max_width(), 13); - EXPECT_EQ(table.get_total_width(), 24); - - table.reset(); - // Test with no data - table.add_col(col_name1, (std::vector){}); - table.add_col(col_name2, (std::vector){}); - table.adjust_col_width(); - EXPECT_EQ(table.get_col_widths(), std::vector({8, 8})); - EXPECT_EQ(table.get_col_max_width(), 8); - EXPECT_EQ(table.get_total_width(), 19); - - table.reset(); - // Test with different flexible width setting - table.disable_flexible_width(); - table.add_col(col_name1, (std::vector){"Data 1"}); - table.add_col(col_name2, (std::vector){"Data 2", "Longer Data 2"}); - table.adjust_col_width(); - EXPECT_EQ(table.get_col_widths(), std::vector({13, 13})); - EXPECT_EQ(table.get_col_max_width(), 13); - EXPECT_EQ(table.get_total_width(), 29); -} - -TEST_F(TableTest, PrintTable) { - formatter::Table table; - table.enable_flexible_width(); - table.set_overall_title("Table Title"); - table.add_col("Column 1", {"Data 1", "Data 2", "Data 3"}); - table.add_col("Column 2", {"Data 4", "Longer Data 5", "Data 6"}); - std::string expected_output = "Table Title\n" - "------------------------\n" - "Column 1 Column 2 \n" - "------------------------\n" - "Data 1 Data 4 \n" - "Data 2 Longer Data 5\n" - "Data 3 Data 6 \n" - "------------------------\n"; - EXPECT_EQ(table.print_table(), expected_output); - - // Test with no data - table.reset(); - table.disable_flexible_width(); - table.add_col("Column 1", {}); - table.add_col("Column 2", {}); - expected_output = "-------------------\n" - "Column 1 Column 2\n" - "-------------------\n" - "-------------------\n"; - EXPECT_EQ(table.print_table(), expected_output); - - // Test with different frame settings - table.reset(); - table.enable_flexible_width(); - table.set_overall_title("Table Title"); - table.set_frame_switches({0, 0, 1, 1}); - table.set_frame_delimiters({'*', '*', '|', '|'}); - table.set_frame_mid_switch(false); - table.add_col("Column 1", {"Data 1", "Data 2", "Data 3"}); - table.add_col("Column 2", {"Data 4", "Longer Data 5", "Data 6"}); - table.left_title(); - expected_output = "Table Title\n" - "|Column 1 Column 2 |\n" - "|Data 1 Data 4 |\n" - "|Data 2 Longer Data 5|\n" - "|Data 3 Data 6 |\n"; - EXPECT_EQ(table.print_table(), expected_output); -} diff --git a/source/module_base/test/formatter_test.cpp b/source/module_base/test/formatter_test.cpp new file mode 100644 index 0000000000..9a7fecddc0 --- /dev/null +++ b/source/module_base/test/formatter_test.cpp @@ -0,0 +1,354 @@ +#include "module_base/formatter.h" +#include +#include +#include + +TEST(FormatterTest, FmtCoreStaticFormat) { + // const char* + std::string result = FmtCore::format("Hello, %s!", "world"); + // remove the last '\0' character + EXPECT_EQ(result, "Hello, world!"); + // std::string + result = FmtCore::format("Hello, %s!", std::string("world")); + EXPECT_EQ(result, "Hello, world!"); + // int + result = FmtCore::format("Hello, %d!", 123); + EXPECT_EQ(result, "Hello, 123!"); + // float + result = FmtCore::format("Hello, %f!", 123.456); + EXPECT_EQ(result, "Hello, 123.456000!"); + // char + result = FmtCore::format("Hello, %c!", 'a'); + EXPECT_EQ(result, "Hello, a!"); + // invalid format + result = FmtCore::format("Hello, %z!", "world"); + EXPECT_EQ(result, "Hello, %!"); + // varadic template case + result = FmtCore::format("Hello, %s, %d, %f, %c!", "world", 123, 123.456, 'a'); + EXPECT_EQ(result, "Hello, world, 123, 123.456000, a!"); +} + +TEST(FormatterTest, FmtCoreDynamic) +{ + FmtCore fmt("Hello, %s!"); + EXPECT_EQ(fmt.fmt(), "Hello, %s!"); + std::string result = fmt.format(std::string("world")); + EXPECT_EQ(result, "Hello, world!"); + + fmt.reset("Hello, %d!"); + EXPECT_EQ(fmt.fmt(), "Hello, %d!"); + result = fmt.format(123); + EXPECT_EQ(result, "Hello, 123!"); + + fmt.reset("Hello, %f!"); + EXPECT_EQ(fmt.fmt(), "Hello, %f!"); + result = fmt.format(123.456); + EXPECT_EQ(result, "Hello, 123.456000!"); + + fmt.reset("Hello, %c!"); + EXPECT_EQ(fmt.fmt(), "Hello, %c!"); + result = fmt.format('a'); + EXPECT_EQ(result, "Hello, a!"); + + // varadic template case + fmt.reset("Hello, %s, %d, %f, %c!"); + EXPECT_EQ(fmt.fmt(), "Hello, %s, %d, %f, %c!"); + result = fmt.format(std::string("world"), 123, 123.456, 'a'); + EXPECT_EQ(result, "Hello, world, 123, 123.456000, a!"); +} + +TEST(FormatterTest, FmtPyStrFuncSplit) +{ + std::string fmt = "Hello, %s, %d, %f, %c!"; + // default delimiter, whitespace + std::vector result = FmtCore::split(fmt); + std::vector ref = {"Hello,", "%s,", "%d,", "%f,", "%c!"}; + for(int i = 0; i < result.size(); i++) + { + EXPECT_EQ(result[i], ref[i]); + } + fmt = "Hello, %s, %d, %f, %c"; + // other delimiter + result = FmtCore::split(fmt, "%"); + ref = {"Hello, ", "s, ", "d, ", "f, ", "c"}; + for(int i = 0; i < result.size(); i++) + { + EXPECT_EQ(result[i], ref[i]); + } + // really string case, multiple chars + result = FmtCore::split(fmt, ", %"); + ref = {"Hello", "s", "d", "f", "c"}; + for(int i = 0; i < result.size(); i++) + { + EXPECT_EQ(result[i], ref[i]); + } + // no such delimiter + result = FmtCore::split(fmt, "z"); + ref = {"Hello, %s, %d, %f, %c"}; + for(int i = 0; i < result.size(); i++) + { + EXPECT_EQ(result[i], ref[i]); + } + // multiple delimiters exist + fmt = "Hello, %s, %d, %f, %c!"; + result = FmtCore::split(fmt); + ref = {"Hello,", "%s,", "%d,", "%f,", "%c!"}; + for(int i = 0; i < result.size(); i++) + { + EXPECT_EQ(result[i], ref[i]); + } + result = FmtCore::split(fmt, " "); + ref = {"Hello,", "", "", "", "", "", "", "%s,", "", "%d,", "", "", "", "%f,", "", "%c!"}; + for(int i = 0; i < result.size(); i++) + { + EXPECT_EQ(result[i], ref[i]); + } +} + +TEST(FormatterTest, FmtPyStrFuncStartswith) +{ + const std::string fmt = "Hello, %s, %d, %f, %c!"; + EXPECT_TRUE(FmtCore::startswith(fmt, "Hello")); + EXPECT_FALSE(FmtCore::startswith(fmt, "world")); +} + +TEST(FormatterTest, FmtPyStrFuncEndswith) +{ + const std::string fmt = "Hello, %s, %d, %f, %c!"; + EXPECT_TRUE(FmtCore::endswith(fmt, "!")); + EXPECT_FALSE(FmtCore::endswith(fmt, "world")); +} + +TEST(FormatterTest, FmtPyStrFuncStrip) +{ + std::string fmt = " Hello, %s, %d, %f, %c! "; + std::string result = FmtCore::strip(fmt); + std::string ref = "Hello, %s, %d, %f, %c!"; + EXPECT_EQ(result, ref); + fmt = " Hello, %s, %d, %f, %c! "; + result = FmtCore::strip(fmt, " "); + ref = "Hello, %s, %d, %f, %c!"; + EXPECT_EQ(result, ref); + fmt = ""; + result = FmtCore::strip(fmt); + ref = ""; + EXPECT_EQ(result, ref); + fmt = " "; + result = FmtCore::strip(fmt); + ref = ""; + EXPECT_EQ(result, ref); +} + +TEST(FormatterTest, FmtPyStrFuncCenter) +{ + std::string fmt = "Hello, %s, %d, %f, %c!"; + std::string result = FmtCore::center(fmt, 30); + std::string ref = " Hello, %s, %d, %f, %c! "; + EXPECT_EQ(result, ref); + result = FmtCore::center(fmt, 30, '*'); + ref = "****Hello, %s, %d, %f, %c!****"; + fmt = "Hello, %s, %d, %f, %c"; // length 21 + result = FmtCore::center(fmt, 30, '*'); + ref = "****Hello, %s, %d, %f, %c*****"; + EXPECT_EQ(result, ref); + fmt = ""; + result = FmtCore::center(fmt, 30, '*'); + ref = "******************************"; + EXPECT_EQ(result, ref); +} + +TEST(FormatterTest, FmtPyStrFuncReplace) +{ + const std::string fmt = "Hello, %s, %d, %f, %c!"; + std::string result = FmtCore::replace(fmt, "%s", "world"); + std::string ref = "Hello, world, %d, %f, %c!"; + EXPECT_EQ(result, ref); + result = FmtCore::replace(fmt, "%d", "world"); + ref = "Hello, %s, world, %f, %c!"; + EXPECT_EQ(result, ref); + result = FmtCore::replace(fmt, "%f", "world"); + ref = "Hello, %s, %d, world, %c!"; + EXPECT_EQ(result, ref); + result = FmtCore::replace(fmt, "%c", "world"); + ref = "Hello, %s, %d, %f, world!"; + EXPECT_EQ(result, ref); + result = FmtCore::replace(fmt, "%z", "world"); + ref = "Hello, %s, %d, %f, %c!"; + EXPECT_EQ(result, ref); + result = FmtCore::replace(fmt, "%", "world"); + ref = "Hello, worlds, worldd, worldf, worldc!"; + EXPECT_EQ(result, ref); +} + +TEST(FormatterTest, FmtPyStrFuncJoin) +{ + const std::vector strs = {"Hello", "world", "!"}; + std::string result = FmtCore::join("", strs); + std::string ref = "Helloworld!"; + EXPECT_EQ(result, ref); + result = FmtCore::join(" ", strs); + ref = "Hello world !"; + EXPECT_EQ(result, ref); + result = FmtCore::join("__", strs); + ref = "Hello__world__!"; +} + +TEST(FormatterTest, FmtTableDefaultArgs) +{ + const std::vector titles = {"title1", "t i t l e 2", "t-i-t-l-e-3"}; + const std::vector fmts = {"%s", "%d", "%f"}; + FmtTable table(titles, 5, fmts); + const std::vector col1 = {"row1", "row2", "row3", "row4", "row5"}; + const std::vector col2 = {1, 2, 3, 4, 5}; + const std::vector col3 = {1.1, 2.2, 3.3, 4.4, 5.5}; + table << col1 << col2 << col3; + const std::string result = table.str(); + std::cout << result << std::endl; + std::string ref = ""; + ref += "--------------------------------\n"; + ref += " title1 t i t l e 2 t-i-t-l-e-3 \n"; + ref += "--------------------------------\n"; + ref += " row1 1 1.100000 \n"; + ref += " row2 2 2.200000 \n"; + ref += " row3 3 3.300000 \n"; + ref += " row4 4 4.400000 \n"; + ref += " row5 5 5.500000 \n"; + ref += "--------------------------------\n"; + EXPECT_EQ(result, ref); +} + +TEST(FormatterTest, FmtTableCustomArgsAlign) +{ + // shared data + std::vector titles = {"title1", "t i t l e 2", "t-i-t-l-e-3"}; + std::vector fmts = {"%s", "%d", "%f"}; + std::vector col1 = {"row1", "row2", "row3", "row4", "row5"}; + std::vector col2 = {1, 2, 3, 4, 5}; + std::vector col3 = {1.1, 2.2, 3.3, 4.4, 5.5}; + // align: l and l + FmtTable table(titles, 5, fmts, {FmtTable::Align::LEFT, FmtTable::Align::LEFT}); + table << col1 << col2 << col3; + std::string result = table.str(); + std::cout << result << std::endl; + std::string ref = ""; + ref += "--------------------------------\n"; + ref += " title1 t i t l e 2 t-i-t-l-e-3 \n"; + ref += "--------------------------------\n"; + ref += " row1 1 1.100000 \n"; + ref += " row2 2 2.200000 \n"; + ref += " row3 3 3.300000 \n"; + ref += " row4 4 4.400000 \n"; + ref += " row5 5 5.500000 \n"; + ref += "--------------------------------\n"; + EXPECT_EQ(result, ref); + + // align: r and r + FmtTable table2(titles, 5, fmts, {FmtTable::Align::RIGHT, FmtTable::Align::RIGHT}); + table2 << col1 << col2 << col3; + result = table2.str(); + std::cout << result << std::endl; + ref = ""; + ref += "--------------------------------\n"; + ref += " title1 t i t l e 2 t-i-t-l-e-3 \n"; + ref += "--------------------------------\n"; + ref += " row1 1 1.100000 \n"; + ref += " row2 2 2.200000 \n"; + ref += " row3 3 3.300000 \n"; + ref += " row4 4 4.400000 \n"; + ref += " row5 5 5.500000 \n"; + ref += "--------------------------------\n"; + EXPECT_EQ(result, ref); + + // align: l and r + FmtTable table3(titles, 5, fmts, {FmtTable::Align::RIGHT, FmtTable::Align::LEFT}); + table3 << col1 << col2 << col3; + result = table3.str(); + std::cout << result << std::endl; + ref = ""; + ref += "--------------------------------\n"; + ref += " title1 t i t l e 2 t-i-t-l-e-3 \n"; + ref += "--------------------------------\n"; + ref += " row1 1 1.100000 \n"; + ref += " row2 2 2.200000 \n"; + ref += " row3 3 3.300000 \n"; + ref += " row4 4 4.400000 \n"; + ref += " row5 5 5.500000 \n"; + ref += "--------------------------------\n"; + EXPECT_EQ(result, ref); + + // align: r and l + FmtTable table4(titles, 5, fmts, {FmtTable::Align::LEFT, FmtTable::Align::RIGHT}); + table4 << col1 << col2 << col3; + result = table4.str(); + std::cout << result << std::endl; + ref = ""; + ref += "--------------------------------\n"; + ref += " title1 t i t l e 2 t-i-t-l-e-3 \n"; + ref += "--------------------------------\n"; + ref += " row1 1 1.100000 \n"; + ref += " row2 2 2.200000 \n"; + ref += " row3 3 3.300000 \n"; + ref += " row4 4 4.400000 \n"; + ref += " row5 5 5.500000 \n"; + ref += "--------------------------------\n"; + EXPECT_EQ(result, ref); +} + +TEST(FormatterTest, FmtTableCustomArgsAlignFrame) +{ + // shared data + std::vector titles = {"title1", "t i t l e 2", "t-i-t-l-e-3"}; + std::vector fmts = {"%s", "%d", "%f"}; + std::vector col1 = {"row1", "row2", "row3", "row4", "row5"}; + std::vector col2 = {1, 2, 3, 4, 5}; + std::vector col3 = {1.1, 2.2, 3.3, 4.4, 5.5}; + + FmtTable table1(titles, 5, fmts, {FmtTable::Align::LEFT, FmtTable::Align::LEFT}, {'+', '?', '*', '.', '^'}); + table1 << col1 << col2 << col3; + std::string result = table1.str(); + std::cout << result << std::endl; + std::string ref = ""; + ref += "++++++++++++++++++++++++++++++++\n"; + ref += ".title1 t i t l e 2 t-i-t-l-e-3^\n"; + ref += "????????????????????????????????\n"; + ref += ".row1 1 1.100000 ^\n"; + ref += ".row2 2 2.200000 ^\n"; + ref += ".row3 3 3.300000 ^\n"; + ref += ".row4 4 4.400000 ^\n"; + ref += ".row5 5 5.500000 ^\n"; + ref += "********************************\n"; + EXPECT_EQ(result, ref); +} + +TEST(FormatterTest, FmtTableCustomArgsAlignFrameDelim) +{ + // shared data + std::vector titles = {"title1", "t i t l e 2", "t-i-t-l-e-3"}; + std::vector fmts = {"%s", "%d", "%f"}; + std::vector col1 = {"row1", "row2", "row3", "row4", "row5"}; + std::vector col2 = {1, 2, 3, 4, 5}; + std::vector col3 = {1.1, 2.2, 3.3, 4.4, 5.5}; + FmtTable table1(titles, 5, fmts, + {FmtTable::Align::LEFT, FmtTable::Align::LEFT}, + {'=', '/', '&', '#', '%'}, + {'"', ']'}); + table1 << col1 << col2 << col3; + std::string result = table1.str(); + std::cout << result << std::endl; + std::string ref = ""; + ref += "================================\n"; + ref += "#title1]t i t l e 2]t-i-t-l-e-3%\n"; + ref += "////////////////////////////////\n"; + ref += "#row1 ]1 ]1.100000 %\n"; + ref += "#row2 ]2 ]2.200000 %\n"; + ref += "#row3 ]3 ]3.300000 %\n"; + ref += "#row4 ]4 ]4.400000 %\n"; + ref += "#row5 ]5 ]5.500000 %\n"; + ref += "&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&\n"; + EXPECT_EQ(result, ref); +} + +int main(int argc, char** argv) { + ::testing::InitGoogleTest(&argc, argv); + return RUN_ALL_TESTS(); +} \ No newline at end of file diff --git a/source/module_base/test/ndarray_test.cpp b/source/module_base/test/ndarray_test.cpp new file mode 100644 index 0000000000..b31d04144d --- /dev/null +++ b/source/module_base/test/ndarray_test.cpp @@ -0,0 +1,197 @@ +#include +#include "module_base/ndarray.h" +#include + +// TEST(NDArray, Constructor) +// { +// const NDArray a; +// EXPECT_EQ(a.size(), 0); +// EXPECT_EQ(a.empty(), true); +// } + +TEST(NDArray, InitializerListConstructor) +{ + const NDArray a({1, 2, 3}); /* 1 * 2 * 3, 3d array */ + EXPECT_EQ(a.size(), 6); + EXPECT_EQ(a.empty(), false); +} + +TEST(NDArray, VariadicTemplateConstructor) +{ + const NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + EXPECT_EQ(a.size(), 6); + EXPECT_EQ(a.empty(), false); +} + +TEST(NDArray, CopyConstructor) +{ + const NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + const NDArray b(a); + EXPECT_EQ(b.size(), 6); + EXPECT_EQ(b.empty(), false); + // and a will be the same as b + EXPECT_EQ(a.size(), 6); + EXPECT_EQ(a.empty(), false); +} + +TEST(NDArray, MoveConstructor) +{ + NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + const NDArray b(std::move(a)); + EXPECT_EQ(b.size(), 6); + EXPECT_EQ(b.empty(), false); + // and a will be empty, but still valid (principle of std::move) + EXPECT_EQ(a.size(), 0); + EXPECT_EQ(a.empty(), true); +} + +TEST(NDArray, CopyAssignment) +{ + const NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + NDArray b(1); + b = a; + EXPECT_EQ(b.size(), 6); + EXPECT_EQ(b.empty(), false); + // and a will be the same as b + EXPECT_EQ(a.size(), 6); + EXPECT_EQ(a.empty(), false); +} + +TEST(NDArray, MoveAssignment) +{ + NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + NDArray b(1); + b = std::move(a); + EXPECT_EQ(b.size(), 6); + EXPECT_EQ(b.empty(), false); + // and a will be empty, but still valid (principle of std::move) + EXPECT_EQ(a.size(), 0); + EXPECT_EQ(a.empty(), true); +} + +TEST(NDArray, EqualityOperator) +{ + const NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + const NDArray b(1, 2, 3); /* 1 * 2 * 3, 3d array */ + const NDArray c(1, 2, 4); /* 1 * 2 * 4, 3d array */ + EXPECT_EQ(a == b, true); + EXPECT_EQ(a == c, false); +} + +TEST(NDArray, InequalityOperator) +{ + const NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + const NDArray b(1, 2, 3); /* 1 * 2 * 3, 3d array */ + const NDArray c(1, 2, 4); /* 1 * 2 * 4, 3d array */ + EXPECT_EQ(a != b, false); + EXPECT_EQ(a != c, true); +} + +TEST(NDArray, Index) +{ + const NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + EXPECT_EQ(a.index(0, 0, 0), 0); + EXPECT_EQ(a.index(0, 0, 1), 1); + EXPECT_EQ(a.index(0, 0, 2), 2); + EXPECT_EQ(a.index(0, 1, 0), 3); + EXPECT_EQ(a.index(0, 1, 1), 4); + EXPECT_EQ(a.index(0, 1, 2), 5); +} + +TEST(NDArray, AtMethodMultiIndex) +{ + NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + a.at(0, 0, 0) = 1; + a.at(0, 0, 1) = 2; + a.at(0, 0, 2) = 3; + a.at(0, 1, 0) = 4; + a.at(0, 1, 1) = 5; + a.at(0, 1, 2) = 6; + EXPECT_EQ(a.at(0, 0, 0), 1); + EXPECT_EQ(a.at(0, 0, 1), 2); + EXPECT_EQ(a.at(0, 0, 2), 3); + EXPECT_EQ(a.at(0, 1, 0), 4); + EXPECT_EQ(a.at(0, 1, 1), 5); + EXPECT_EQ(a.at(0, 1, 2), 6); +} + +TEST(NDArray, IndexOperatorMultiIndex) +{ + NDArray a(1, 2, 3); + a(0, 0, 0) = 1; + a(0, 0, 1) = 2; + a(0, 0, 2) = 3; + a(0, 1, 0) = 4; + a(0, 1, 1) = 5; + a(0, 1, 2) = 6; + EXPECT_EQ(a(0, 0, 0), 1); + EXPECT_EQ(a(0, 0, 1), 2); + EXPECT_EQ(a(0, 0, 2), 3); + EXPECT_EQ(a(0, 1, 0), 4); + EXPECT_EQ(a(0, 1, 1), 5); + EXPECT_EQ(a(0, 1, 2), 6); +} + +TEST(NDArray, Reshape) +{ + NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + a.reshape(2, 3, 1); /* 2 * 3 * 1, 3d array */ + EXPECT_EQ(a.size(), 6); + EXPECT_EQ(a.empty(), false); + // expect assert error if the size is not the same + EXPECT_DEATH(a.reshape(2, 3, 2), ""); +} + +TEST(NDArray, ReshapeValue) +{ + NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + /* + [ + [ + [1, 2, 3], + [4, 5, 6] + ] + ] // in sequence of 1, 2, 3, 4, 5, 6 + */ + a(0, 0, 0) = 1; + a(0, 0, 1) = 2; + a(0, 0, 2) = 3; + a(0, 1, 0) = 4; + a(0, 1, 1) = 5; + a(0, 1, 2) = 6; + a.reshape(2, 3, 1); /* 2 * 3 * 1, 3d array */ + /* + [ + [ + [1], + [2], + [3] + ], + [ + [4], + [5], + [6] + ] + ] + */ + EXPECT_EQ(a(0, 0, 0), 1); + EXPECT_EQ(a(0, 1, 0), 2); + EXPECT_EQ(a(0, 2, 0), 3); + EXPECT_EQ(a(1, 0, 0), 4); + EXPECT_EQ(a(1, 1, 0), 5); + EXPECT_EQ(a(1, 2, 0), 6); +} + +TEST(NDArray, ReshapeInfer) +{ + const NDArray a(1, 2, 3); /* 1 * 2 * 3, 3d array */ + // infer the first dimension + // infer the second dimension + // infer the last dimension +} + +int main(int argc, char **argv) +{ + testing::InitGoogleTest(&argc, argv); + return RUN_ALL_TESTS(); +} diff --git a/source/module_base/timer.cpp b/source/module_base/timer.cpp index c1bb512548..cede14041f 100644 --- a/source/module_base/timer.cpp +++ b/source/module_base/timer.cpp @@ -157,14 +157,13 @@ void timer::write_to_json(std::string file_name) // check if a double is inf, if so, return "null", else return a string of the input double auto double_to_string = [](double d) -> std::string { - formatter::Fmt fmt(0, 15, ' ', false, false, false); if(std::isinf(d)) { return "Infinity"; } else { - return fmt.format(d); + return FmtCore::format("%.15f", d); } }; @@ -256,8 +255,6 @@ void timer::print_all(std::ofstream &ofs) std::vector calls; std::vector avgs; std::vector pers; - std::string table; - context.set_context({"mid_title", "mid_title", "time", "int_w8", "time", "percentage"}); for(auto &timer_pool_order_A : timer_pool_order) { const std::string &class_name = timer_pool_order_A.first.first; @@ -273,11 +270,16 @@ void timer::print_all(std::ofstream &ofs) avgs.push_back(timer_one.cpu_second/timer_one.calls); pers.push_back(timer_one.cpu_second / timer_pool_order[0].second.cpu_second * 100); } - context.enable_title(); - context<<"CLASS_NAME"< titles = {"CLASS_NAME", "NAME", "TIME(Sec)", "CALLS", "AVG(Sec)", "PER(%)"}; + std::vector formats = {"%-10s", "%-10s", "%6.2f", "%8d", "%6.2f", "%6.2f"}; + FmtTable time_statistics(titles, pers.size(), formats, {FmtTable::Align::LEFT, FmtTable::Align::CENTER}); + time_statistics << class_names << names << times << calls << avgs << pers; + const std::string table = "TIME STATISTICS\n" + time_statistics.str(); std::cout< _kpt; - std::vector _direct_x; - std::vector _direct_y; - std::vector _direct_z; - std::vector _ibz; - std::vector _direct_x_ibz; - std::vector _direct_y_ibz; - std::vector _direct_z_ibz; - // ss << " " << std::setw(8) << "KPT" - // << std::setw(20) << "DirectX" - // << std::setw(20) << "DirectY" - // << std::setw(20) << "DirectZ" - // << std::setw(8) << "IBZ" - // << std::setw(20) << "DirectX" - // << std::setw(20) << "DirectY" - // << std::setw(20) << "DirectZ" << std::endl; + std::string table; + table += "K-POINTS REDUCTION ACCORDING TO SYMMETRY\n"; + table += FmtCore::format("%8s%12s%12s%12s%8s%12s%12s%12s\n", + "KPT", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "IBZ", "DIRECT_X", "DIRECT_Y", "DIRECT_Z"); for (int i = 0; i < nkstot; ++i) { - // ss << " " - // << std::setw(8) << i+1 - // << std::setw(20) << this->kvec_d[i].x - // << std::setw(20) << this->kvec_d[i].y - // << std::setw(20) << this->kvec_d[i].z; - // ss << std::setw(8) << ibz_index[i]+1 - // << std::setw(20) << this->kvec_d_ibz[ibz_index[i]].x - // << std::setw(20) << this->kvec_d_ibz[ibz_index[i]].y - // << std::setw(20) << this->kvec_d_ibz[ibz_index[i]].z << std::endl; - _kpt.push_back(i+1); - _direct_x.push_back(this->kvec_d[i].x); - _direct_y.push_back(this->kvec_d[i].y); - _direct_z.push_back(this->kvec_d[i].z); - _ibz.push_back(ibz_index[i]+1); - _direct_x_ibz.push_back(this->kvec_d_ibz[ibz_index[i]].x); - _direct_y_ibz.push_back(this->kvec_d_ibz[ibz_index[i]].y); - _direct_z_ibz.push_back(this->kvec_d_ibz[ibz_index[i]].z); + table += FmtCore::format("%8d%12.8f%12.8f%12.8f%8d%12.8f%12.8f%12.8f\n", + i+1, this->kvec_d[i].x, this->kvec_d[i].y, this->kvec_d[i].z, + ibz_index[i]+1, this->kvec_d_ibz[ibz_index[i]].x, this->kvec_d_ibz[ibz_index[i]].y, this->kvec_d_ibz[ibz_index[i]].z); } - fmt << _kpt << _direct_x << _direct_y << _direct_z << _ibz << _direct_x_ibz << _direct_y_ibz << _direct_z_ibz; - ss << fmt.str() << std::endl; + ss << table << std::endl; skpt = ss.str(); - - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nkstot_ibz",nkstot_ibz); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "nkstot_ibz", nkstot_ibz); - fmt.set_context({"int_w8", "double_w12_f8", "double_w12_f8", "double_w12_f8", "double_w6_f4", "int_w4"}); - fmt.set_titles({"IBZ", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT", "ibz2bz"}); - fmt.set_overall_title("K-POINTS REDUCTION ACCORDING TO SYMMETRY"); - fmt.enable_title(); fmt.disable_down_frame(); fmt.disable_up_frame(); fmt.disable_mid_frame(); - fmt.right_title(); -/* GlobalV::ofs_running << " " << std::setw(8) << "IBZ" << std::setw(20) << "DirectX" - << std::setw(20) << "DirectY" << std::setw(20) << "DirectZ" - << std::setw(20) << "Weight" << std::setw(10) << "ibz2bz" << std::endl; */ - _ibz.clear(); - _direct_x.clear(); - _direct_y.clear(); - _direct_z.clear(); - std::vector _weights; - std::vector _ibz2bz; + table.clear(); + table += "K-POINTS REDUCTION ACCORDING TO SYMMETRY\n"; + table += FmtCore::format("%8s%12s%12s%12s%8s%8s\n", + "IBZ", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT", "ibz2bz"); for (int ik=0; ikkvec_d_ibz[ik].x - << std::setw(20) << this->kvec_d_ibz[ik].y - << std::setw(20) << this->kvec_d_ibz[ik].z - << std::setw(20) << this->wk_ibz[ik] - << std::setw(10) << this->ibz2bz[ik] << std::endl; */ - _ibz.push_back(ik+1); - _direct_x.push_back(this->kvec_d_ibz[ik].x); - _direct_y.push_back(this->kvec_d_ibz[ik].y); - _direct_z.push_back(this->kvec_d_ibz[ik].z); - _weights.push_back(this->wk_ibz[ik]); - _ibz2bz.push_back(this->ibz2bz[ik]); + table += FmtCore::format("%8d%12.8f%12.8f%12.8f%8.4f%8d\n", + ik+1, this->kvec_d_ibz[ik].x, this->kvec_d_ibz[ik].y, this->kvec_d_ibz[ik].z, + this->wk_ibz[ik], this->ibz2bz[ik]); } - fmt << _ibz << _direct_x << _direct_y << _direct_z << _weights << _ibz2bz; - GlobalV::ofs_running << fmt.str() << std::endl; - + GlobalV::ofs_running << table << std::endl; return; } @@ -1038,65 +981,23 @@ void K_Vectors::set_both_kvec(const ModuleBase::Matrix3 &G, const ModuleBase::Ma } kd_done = true; } - formatter::ContextFmt fmt; - fmt.set_context({"int_w8", "double_w12_f8", "double_w12_f8", "double_w12_f8", "double_w6_f4"}); - fmt.set_titles({"KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT"}); - fmt.set_overall_title("K-POINTS DIRECT COORDINATES"); - fmt.enable_title(); fmt.disable_down_frame(); fmt.disable_up_frame(); fmt.disable_mid_frame(); - fmt.right_title(); - // GlobalV::ofs_running << "\n " << std::setw(8) << "KPOINTS" - // << std::setw(20) << "DIRECT_X" - // << std::setw(20) << "DIRECT_Y" - // << std::setw(20) << "DIRECT_Z" - // << std::setw(20) << "WEIGHT" << std::endl; - std::vector _kpoints; - std::vector _direct_x; - std::vector _direct_y; - std::vector _direct_z; - std::vector _weights; + std::string table; + table += "K-POINTS DIRECT COORDINATES\n"; + table += FmtCore::format("%8s%12s%12s%12s%8s\n", + "KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT"); for(int i=0; ikvec_d[i].x - // << std::setw(20) << this->kvec_d[i].y - // << std::setw(20) << this->kvec_d[i].z - // << std::setw(20) << this->wk[i] << std::endl; - _kpoints.push_back(i+1); - _direct_x.push_back(this->kvec_d[i].x); - _direct_y.push_back(this->kvec_d[i].y); - _direct_z.push_back(this->kvec_d[i].z); - _weights.push_back(this->wk[i]); + table += FmtCore::format("%8d%12.8f%12.8f%12.8f%8.4f\n", + i+1, this->kvec_d[i].x, this->kvec_d[i].y, this->kvec_d[i].z, this->wk[i]); } - fmt << _kpoints << _direct_x << _direct_y << _direct_z << _weights; - GlobalV::ofs_running << fmt.str() << std::endl; - + GlobalV::ofs_running << table << std::endl; if(GlobalV::MY_RANK==0) { std::stringstream ss; ss << " " << std::setw(40) <<"nkstot now" << " = " << nkstot << std::endl; - fmt.set_context({"int_w8", "double_w12_f8", "double_w12_f8", "double_w12_f8", "double_w6_f4"}); - fmt.set_titles({"KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT"}); - fmt.set_overall_title("K-POINTS DIRECT COORDINATES"); - fmt.enable_title(); fmt.disable_down_frame(); fmt.disable_up_frame(); fmt.disable_mid_frame(); - fmt.right_title(); - fmt << _kpoints << _direct_x << _direct_y << _direct_z << _weights; - ss << fmt.str() << std::endl; - // ss << " " << std::setw(8) << "KPT" << std::setw(20) << "DirectX" - // << std::setw(20) << "DirectY" << std::setw(20) << "DirectZ" - // << std::setw(20) << "Weight" << std::endl; - // for (int ik=0; ikkvec_d[ik].x - // << std::setw(20) << this->kvec_d[ik].y - // << std::setw(20) << this->kvec_d[ik].z - // << std::setw(20) << this->wk[ik] << std::endl; - // // << std::setw(10) << this->ibz2bz[ik] << std::endl; - // } + ss << table << std::endl; skpt = ss.str(); } - return; } @@ -1277,62 +1178,27 @@ void K_Vectors::print_klists(std::ofstream &ofs) std::cout << "\n nks=" << nks; ModuleBase::WARNING_QUIT("print_klists","nkstot < nks"); } - formatter::ContextFmt fmt; - fmt.set_context({"int_w8", "double_w12_f8", "double_w12_f8", "double_w12_f8", "double_w6_f4"}); - fmt.set_titles({"KPOINTS", "CARTESIAN_X", "CARTESIAN_Y", "CARTESIAN_Z", "WEIGHT"}); - fmt.set_overall_title("K-POINTS CARTESIAN COORDINATES"); - fmt.enable_title(); fmt.disable_down_frame(); fmt.disable_up_frame(); fmt.disable_mid_frame(); - fmt.right_title(); - // GlobalV::ofs_running << "\n " << std::setw(8) << "KPOINTS" - // << std::setw(20) << "CARTESIAN_X" - // << std::setw(20) << "CARTESIAN_Y" - // << std::setw(20) << "CARTESIAN_Z" - // << std::setw(20) << "WEIGHT" << std::endl; - std::vector _kpoints; - std::vector _cartesian_x; std::vector _cartesian_y; std::vector _cartesian_z; - std::vector _weights; + std::string table; + table += "K-POINTS CARTESIAN COORDINATES\n"; + table += FmtCore::format("%8s%12s%12s%12s%8s\n", + "KPOINTS", "CARTESIAN_X", "CARTESIAN_Y", "CARTESIAN_Z", "WEIGHT"); for(int i=0; ikvec_c[i].x - // << std::setw(20) << this->kvec_c[i].y - // << std::setw(20) << this->kvec_c[i].z - // << std::setw(20) << this->wk[i] << std::endl; - _kpoints.push_back(i+1); - _cartesian_x.push_back(this->kvec_c[i].x); - _cartesian_y.push_back(this->kvec_c[i].y); - _cartesian_z.push_back(this->kvec_c[i].z); - _weights.push_back(this->wk[i]); + table += FmtCore::format("%8d%12.8f%12.8f%12.8f%8.4f\n", + i+1, this->kvec_c[i].x, this->kvec_c[i].y, this->kvec_c[i].z, this->wk[i]); } - fmt << _kpoints << _cartesian_x << _cartesian_y << _cartesian_z << _weights; - GlobalV::ofs_running << "\n" << fmt.str() << std::endl; - - fmt.set_context({"int_w8", "double_w12_f8", "double_w12_f8", "double_w12_f8", "double_w6_f4"}); - fmt.set_titles({"KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT"}); - fmt.set_overall_title("K-POINTS DIRECT COORDINATES"); - fmt.enable_title(); fmt.disable_down_frame(); fmt.disable_up_frame(); fmt.disable_mid_frame(); - fmt.right_title(); - // GlobalV::ofs_running << "\n " << std::setw(8) << "KPOINTS" - // << std::setw(20) << "DIRECT_X" - // << std::setw(20) << "DIRECT_Y" - // << std::setw(20) << "DIRECT_Z" - // << std::setw(20) << "WEIGHT" << std::endl; - std::vector _direct_x; std::vector _direct_y; std::vector _direct_z; + GlobalV::ofs_running << "\n" << table << std::endl; + + table.clear(); + table += "K-POINTS DIRECT COORDINATES\n"; + table += FmtCore::format("%8s%12s%12s%12s%8s\n", + "KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT"); for(int i=0; ikvec_d[i].x - // << std::setw(20) << this->kvec_d[i].y - // << std::setw(20) << this->kvec_d[i].z - // << std::setw(20) << this->wk[i] << std::endl; - _direct_x.push_back(this->kvec_d[i].x); - _direct_y.push_back(this->kvec_d[i].y); - _direct_z.push_back(this->kvec_d[i].z); + table += FmtCore::format("%8d%12.8f%12.8f%12.8f%8.4f\n", + i+1, this->kvec_d[i].x, this->kvec_d[i].y, this->kvec_d[i].z, this->wk[i]); } - fmt << _kpoints << _direct_x << _direct_y << _direct_z << _weights; - GlobalV::ofs_running << "\n" << fmt.str() << std::endl; + GlobalV::ofs_running << "\n" << table << std::endl; return; } @@ -1480,36 +1346,16 @@ void K_Vectors::set_both_kvec_after_vc(const ModuleBase::Matrix3 &G, const Modul } kd_done = true; } - formatter::ContextFmt fmt; - fmt.set_context({"int_w8", "double_w12_f8", "double_w12_f8", "double_w12_f8", "double_w6_f4"}); - fmt.set_titles({"KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT"}); - fmt.set_overall_title("K-POINTS DIRECT COORDINATES"); - fmt.enable_title(); fmt.disable_down_frame(); fmt.disable_up_frame(); fmt.disable_mid_frame(); - fmt.right_title(); - // GlobalV::ofs_running << "\n " << std::setw(8) << "KPOINTS" - // << std::setw(20) << "DIRECT_X" - // << std::setw(20) << "DIRECT_Y" - // << std::setw(20) << "DIRECT_Z" - // << std::setw(20) << "WEIGHT" << std::endl; - std::vector _kpoints; - std::vector _direct_x; std::vector _direct_y; std::vector _direct_z; - std::vector _weights; + std::string table; + table += "K-POINTS DIRECT COORDINATES\n"; + table += FmtCore::format("%8s%12s%12s%12s%8s\n", + "KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT"); for(int i=0; ikvec_d[i].x - // << std::setw(20) << this->kvec_d[i].y - // << std::setw(20) << this->kvec_d[i].z - // << std::setw(20) << this->wk[i] << std::endl; - _kpoints.push_back(i+1); - _direct_x.push_back(this->kvec_d[i].x); - _direct_y.push_back(this->kvec_d[i].y); - _direct_z.push_back(this->kvec_d[i].z); - _weights.push_back(this->wk[i]); + table += FmtCore::format("%8d%12.8f%12.8f%12.8f%8.4f\n", + i+1, this->kvec_d[i].x, this->kvec_d[i].y, this->kvec_d[i].z, this->wk[i]); } - fmt << _kpoints << _direct_x << _direct_y << _direct_z << _weights; - GlobalV::ofs_running << fmt.str() << std::endl; + GlobalV::ofs_running << table << std::endl; return; } diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp index acf9a42600..83c134e0ea 100644 --- a/source/module_cell/read_atoms.cpp +++ b/source/module_cell/read_atoms.cpp @@ -6,36 +6,36 @@ #include "../module_base/constants.h" #include "../module_hamilt_pw/hamilt_pwdft/global.h" #include "module_base/formatter.h" -#include // Peize Lin fix bug about strcmp 2016-08-02 - - +#include // Peize Lin fix bug about strcmp 2016-08-02 +#include +#include int UnitCell::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running) { - ModuleBase::TITLE("UnitCell","read_atom_species"); + ModuleBase::TITLE("UnitCell","read_atom_species"); - int error = 0;//0 for correct, >0 for warning and quit + int error = 0;//0 for correct, >0 for warning and quit - delete[] atom_label; + delete[] atom_label; delete[] atom_mass; delete[] pseudo_fn; - delete[] pseudo_type; + delete[] pseudo_type; delete[] orbital_fn; - this->atom_mass = new double[ntype]; //atom masses - this->atom_label = new std::string[ntype]; //atom labels - this->pseudo_fn = new std::string[ntype]; //file name of pseudopotential - this->pseudo_type = new std::string[ntype]; // type of pseudopotential + this->atom_mass = new double[ntype]; //atom masses + this->atom_label = new std::string[ntype]; //atom labels + this->pseudo_fn = new std::string[ntype]; //file name of pseudopotential + this->pseudo_type = new std::string[ntype]; // type of pseudopotential this->orbital_fn = new std::string[ntype]; // filename of orbitals - std::string word; - //========================================== - // read in information of each type of atom - //========================================== - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ATOMIC_SPECIES") ) - { + std::string word; + //========================================== + // read in information of each type of atom + //========================================== + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ATOMIC_SPECIES") ) + { ifa.ignore(300, '\n'); - ModuleBase::GlobalFunc::OUT(ofs_running,"ntype",ntype); - for (int i = 0;i < ntype;i++) - { + ModuleBase::GlobalFunc::OUT(ofs_running,"ntype",ntype); + for (int i = 0;i < ntype;i++) + { std::string one_line, one_string; std::getline(ifa, one_line); std::stringstream ss; @@ -44,99 +44,99 @@ int UnitCell::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running) pseudo_fn[i] = "auto"; pseudo_type[i] = "auto"; - if(!GlobalV::use_paw) - { - bool end = false; - if (ss >> one_string) - { - if (one_string[0] != '#') - { - pseudo_fn[i] = one_string; - } - else - { - end = true; - } - } + if(!GlobalV::use_paw) + { + bool end = false; + if (ss >> one_string) + { + if (one_string[0] != '#') + { + pseudo_fn[i] = one_string; + } + else + { + end = true; + } + } - if (!end && ss >> one_string && one_string[0] != '#') - { - if (one_string == "auto" || one_string == "upf" || one_string == "vwr" || one_string == "upf201" || one_string == "blps") - { - pseudo_type[i] = one_string; - } - else if (one_string == "1/r") - { - atoms[i].coulomb_potential = true; - } - else - { - GlobalV::ofs_warning << "unrecongnized pseudopotential type: " << one_string << ", check your STRU file." << std::endl; - ModuleBase::WARNING_QUIT("read_atom_species", "unrecongnized pseudo type."); - } - } + if (!end && ss >> one_string && one_string[0] != '#') + { + if (one_string == "auto" || one_string == "upf" || one_string == "vwr" || one_string == "upf201" || one_string == "blps") + { + pseudo_type[i] = one_string; + } + else if (one_string == "1/r") + { + atoms[i].coulomb_potential = true; + } + else + { + GlobalV::ofs_warning << "unrecongnized pseudopotential type: " << one_string << ", check your STRU file." << std::endl; + ModuleBase::WARNING_QUIT("read_atom_species", "unrecongnized pseudo type."); + } + } - if(GlobalV::test_pseudo_cell==2) - { - ofs_running << "\n" << std::setw(6) << atom_label[i] - << std::setw(12) << atom_mass[i] - << std::setw(18) << pseudo_fn[i] - << std::setw(18) << pseudo_type[i]; - } + if(GlobalV::test_pseudo_cell==2) + { + ofs_running << "\n" << std::setw(6) << atom_label[i] + << std::setw(12) << atom_mass[i] + << std::setw(18) << pseudo_fn[i] + << std::setw(18) << pseudo_type[i]; + } - // Peize Lin test for bsse 2021.04.07 - const std::string bsse_label = "empty"; - this->atoms[i].flag_empty_element = - (search( atom_label[i].begin(), atom_label[i].end(), bsse_label.begin(), bsse_label.end() ) != atom_label[i].end()) - ? true : false; - } - } - } + // Peize Lin test for bsse 2021.04.07 + const std::string bsse_label = "empty"; + this->atoms[i].flag_empty_element = + (search( atom_label[i].begin(), atom_label[i].end(), bsse_label.begin(), bsse_label.end() ) != atom_label[i].end()) + ? true : false; + } + } + } - if( - (GlobalV::BASIS_TYPE == "lcao") - ||(GlobalV::BASIS_TYPE == "lcao_in_pw") - ||( - (GlobalV::BASIS_TYPE == "pw") - &&(GlobalV::psi_initializer) - &&(GlobalV::init_wfc.substr(0, 3) == "nao") - ) - ) - { - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "NUMERICAL_ORBITAL") ) - { - for(int i=0; i> orbital_fn[i]; - } - } - // caoyu add 2021-03-16 - if(GlobalV::deepks_setorb) - { - if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) { - ifa >> descriptor_file; - } - } - else{ - descriptor_file = GlobalV::global_orbital_dir + orbital_fn[0]; - } - } + } + } + // caoyu add 2021-03-16 + if(GlobalV::deepks_setorb) + { + if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) { + ifa >> descriptor_file; + } + } + else{ + descriptor_file = GlobalV::global_orbital_dir + orbital_fn[0]; + } + } #ifdef __LCAO - // Peize Lin add 2016-09-23 + // Peize Lin add 2016-09-23 #ifdef __MPI #ifdef __EXX - if( GlobalC::exx_info.info_global.cal_exx || INPUT.rpa ) - { - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ABFS_ORBITAL") ) - { - for(int i=0; i> ofile; - GlobalC::exx_info.info_ri.files_abfs.push_back(ofile); - } - } - } + if( GlobalC::exx_info.info_global.cal_exx || INPUT.rpa ) + { + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ABFS_ORBITAL") ) + { + for(int i=0; i> ofile; + GlobalC::exx_info.info_ri.files_abfs.push_back(ofile); + } + } + } if (GlobalV::rpa_setorb) { @@ -153,234 +153,234 @@ int UnitCell::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running) #endif // __EXX #endif // __MPI #endif // __LCAO - //========================== - // read in lattice constant - //========================== - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_CONSTANT") ) - { - ModuleBase::GlobalFunc::READ_VALUE(ifa, lat0); - if(lat0<=0.0) - { - ModuleBase::WARNING_QUIT("read_atom_species","lat0<=0.0"); - } - lat0_angstrom = lat0 * 0.529177 ; - ModuleBase::GlobalFunc::OUT(ofs_running,"lattice constant (Bohr)",lat0); - ModuleBase::GlobalFunc::OUT(ofs_running,"lattice constant (Angstrom)",lat0_angstrom); - this->tpiba = ModuleBase::TWO_PI / lat0; - this->tpiba2 = tpiba * tpiba; - } + //========================== + // read in lattice constant + //========================== + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_CONSTANT") ) + { + ModuleBase::GlobalFunc::READ_VALUE(ifa, lat0); + if(lat0<=0.0) + { + ModuleBase::WARNING_QUIT("read_atom_species","lat0<=0.0"); + } + lat0_angstrom = lat0 * 0.529177 ; + ModuleBase::GlobalFunc::OUT(ofs_running,"lattice constant (Bohr)",lat0); + ModuleBase::GlobalFunc::OUT(ofs_running,"lattice constant (Angstrom)",lat0_angstrom); + this->tpiba = ModuleBase::TWO_PI / lat0; + this->tpiba2 = tpiba * tpiba; + } - //=========================== - // Read in latticies vector - //=========================== - if(latName=="none"){ - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS", 1, false) ) - { - ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","do not use LATTICE_PARAMETERS without explicit specification of lattice type"); - } - if( !ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_VECTORS") ) - { - ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","Please set LATTICE_VECTORS in STRU file"); - } - else if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_VECTORS") ) - { - // Reading lattice vectors. notice - // here that only one cpu read these - // parameters. - ifa >> latvec.e11 >> latvec.e12; - ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e13); - ifa >> latvec.e21 >> latvec.e22; - ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e23); - ifa >> latvec.e31 >> latvec.e32; - ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); - } - }//supply lattice vectors - else{ - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_VECTORS", 1, false) ) - { - ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","do not use LATTICE_VECTORS along with explicit specification of lattice type"); - } - if(latName=="sc"){//simple-cubic, ibrav = 1 - latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; - latvec.e21 = 0.0; latvec.e22 = 1.0; latvec.e23 = 0.0; - latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 1.0; - } - else if(latName=="fcc"){//face-centered cubic, ibrav = 2 - latvec.e11 =-0.5; latvec.e12 = 0.0; latvec.e13 = 0.5; - latvec.e21 = 0.0; latvec.e22 = 0.5; latvec.e23 = 0.5; - latvec.e31 =-0.5; latvec.e32 = 0.5; latvec.e33 = 0.0; - } - else if(latName=="bcc"){//body-centered cubic, ibrav = 3 - latvec.e11 = 0.5; latvec.e12 = 0.5; latvec.e13 = 0.5; - latvec.e21 =-0.5; latvec.e22 = 0.5; latvec.e23 = 0.5; - latvec.e31 =-0.5; latvec.e32 =-0.5; latvec.e33 = 0.5; - } - else if(latName=="hexagonal"){//hexagonal, ibrav = 4 - double e22 = sqrt(3.0) / 2.0; - latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; - latvec.e21 =-0.5; latvec.e22 = e22; latvec.e23 = 0.0; - latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); - } - } - else if(latName=="trigonal"){//trigonal, ibrav = 5 - double t1 = 0.0; - double t2 = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - double cosab=0.0; - ModuleBase::GlobalFunc::READ_VALUE(ifa, cosab); - t1 = sqrt(1.0 + 2.0*cosab); - t2 = sqrt(1.0 - cosab); - } - double e11 = t2 / sqrt(2.0); - double e12 = -t2 / sqrt(6.0); - double e13 = t1 / sqrt(3.0); - double e22 = sqrt(2.0) * t2 / sqrt(3.0); - - latvec.e11 = e11; latvec.e12 = e12; latvec.e13 = e13; - latvec.e21 = 0.0; latvec.e22 = e22; latvec.e23 = e13; - latvec.e31 =-e11; latvec.e32 = e12; latvec.e33 = e13; - } - else if(latName=="st"){//simple tetragonal, ibrav= 6 - latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; - latvec.e21 = 0.0; latvec.e22 = 1.0; latvec.e23 = 0.0; - latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); - } - } - else if(latName=="bct"){//body-centered tetragonal, ibrav = 7 - double cba = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ModuleBase::GlobalFunc::READ_VALUE(ifa, cba); - cba = cba / 2.0; - } - latvec.e11 = 0.5; latvec.e12 =-0.5; latvec.e13 = cba; - latvec.e21 = 0.5; latvec.e22 = 0.5; latvec.e23 = cba; - latvec.e31 =-0.5; latvec.e32 =-0.5; latvec.e33 = cba; - } - else if(latName=="so"){//simple orthorhombic, ibrav = 8 - latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; - latvec.e21 = 0.0; latvec.e22 = 0.0; latvec.e23 = 0.0; - latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ifa >> latvec.e22; - ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); - } - } - else if(latName=="baco"){//base-centered orthorhombic, ibrav = 9 - latvec.e11 = 0.5; latvec.e12 = 0.0; latvec.e13 = 0.0; - latvec.e21 =-0.5; latvec.e22 = 0.0; latvec.e23 = 0.0; - latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ifa >> latvec.e12; - latvec.e12 = latvec.e12 / 2.0; - latvec.e22 = latvec.e12; - ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); - } - } - else if(latName=="fco"){//face-centered orthorhombic, ibrav = 10 - double bba = 0.0; double cba = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ifa >> bba; - ModuleBase::GlobalFunc::READ_VALUE(ifa, cba); - bba = bba / 2.0; cba = cba / 2.0; - } - latvec.e11 = 0.5; latvec.e12 = 0.0; latvec.e13 = cba; - latvec.e21 = 0.5; latvec.e22 = bba; latvec.e23 = 0.0; - latvec.e31 = 0.0; latvec.e32 = bba; latvec.e33 = cba; - } - else if(latName=="bco"){//body-centered orthorhombic, ibrav = 11 - double bba = 0.0; double cba = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ifa >> bba; - ModuleBase::GlobalFunc::READ_VALUE(ifa, cba); - bba = bba / 2.0; cba = cba / 2.0; - } - latvec.e11 = 0.5; latvec.e12 = bba; latvec.e13 = cba; - latvec.e21 =-0.5; latvec.e22 = bba; latvec.e23 = cba; - latvec.e31 =-0.5; latvec.e32 =-bba; latvec.e33 = cba; - } - else if(latName=="sm"){//simple monoclinic, ibrav = 12 - double bba = 0.0; double cba = 0.0; - double cosab = 0.0; - double e21 = 0.0; double e22 = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ifa >> bba >> cba; - ModuleBase::GlobalFunc::READ_VALUE(ifa, cosab); - e21 = bba * cosab; - e22 = bba * sqrt(1.0-cosab*cosab); - } - latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; - latvec.e21 = e21; latvec.e22 = e22; latvec.e23 = 0.0; - latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = cba; - } - else if(latName=="bacm"){//base-centered monoclinic, ibrav = 13 - double bba = 0.0; double cba = 0.0; - double cosab = 0.0; - double e21 = 0.0; double e22 = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ifa >> bba >> cba; - ModuleBase::GlobalFunc::READ_VALUE(ifa, cosab); - e21 = bba * cosab; - e22 = bba * sqrt(1.0-cosab*cosab); - cba = cba / 2.0; - } - latvec.e11 = 0.5; latvec.e12 = 0.0; latvec.e13 =-cba; - latvec.e21 = e21; latvec.e22 = e22; latvec.e23 = 0.0; - latvec.e31 = 0.5; latvec.e32 = 0.0; latvec.e33 = cba; - } - else if(latName=="triclinic"){//triclinic, ibrav = 14 - double bba = 0.0; double cba = 0.0; - double cosab = 0.0; double cosac = 0.0; - double cosbc = 0.0; double sinab = 0.0; - double term = 0.0; - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) - { - ifa >> bba >> cba >> cosab >> cosac; - ModuleBase::GlobalFunc::READ_VALUE(ifa, cosbc); - sinab = sqrt(1.0-cosab*cosab); - } - latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; - latvec.e21 = bba * cosab; - latvec.e22 = bba * sinab; - latvec.e23 = 0.0; - latvec.e31 = cba * cosac; - latvec.e32 = cba * (cosbc - cosac*cosab) / sinab; - term = 1.0 + 2.0 * cosab*cosac*cosbc - cosab*cosab - cosac*cosac - cosbc*cosbc; - term = sqrt(term)/sinab; - latvec.e33 = cba * term; - } - else{ - std::cout << "latname is : " << latName << std::endl; - ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","latname not supported!"); - } - } + //=========================== + // Read in latticies vector + //=========================== + if(latName=="none"){ + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS", 1, false) ) + { + ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","do not use LATTICE_PARAMETERS without explicit specification of lattice type"); + } + if( !ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_VECTORS") ) + { + ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","Please set LATTICE_VECTORS in STRU file"); + } + else if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_VECTORS") ) + { + // Reading lattice vectors. notice + // here that only one cpu read these + // parameters. + ifa >> latvec.e11 >> latvec.e12; + ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e13); + ifa >> latvec.e21 >> latvec.e22; + ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e23); + ifa >> latvec.e31 >> latvec.e32; + ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); + } + }//supply lattice vectors + else{ + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_VECTORS", 1, false) ) + { + ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","do not use LATTICE_VECTORS along with explicit specification of lattice type"); + } + if(latName=="sc"){//simple-cubic, ibrav = 1 + latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; + latvec.e21 = 0.0; latvec.e22 = 1.0; latvec.e23 = 0.0; + latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 1.0; + } + else if(latName=="fcc"){//face-centered cubic, ibrav = 2 + latvec.e11 =-0.5; latvec.e12 = 0.0; latvec.e13 = 0.5; + latvec.e21 = 0.0; latvec.e22 = 0.5; latvec.e23 = 0.5; + latvec.e31 =-0.5; latvec.e32 = 0.5; latvec.e33 = 0.0; + } + else if(latName=="bcc"){//body-centered cubic, ibrav = 3 + latvec.e11 = 0.5; latvec.e12 = 0.5; latvec.e13 = 0.5; + latvec.e21 =-0.5; latvec.e22 = 0.5; latvec.e23 = 0.5; + latvec.e31 =-0.5; latvec.e32 =-0.5; latvec.e33 = 0.5; + } + else if(latName=="hexagonal"){//hexagonal, ibrav = 4 + double e22 = sqrt(3.0) / 2.0; + latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; + latvec.e21 =-0.5; latvec.e22 = e22; latvec.e23 = 0.0; + latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); + } + } + else if(latName=="trigonal"){//trigonal, ibrav = 5 + double t1 = 0.0; + double t2 = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + double cosab=0.0; + ModuleBase::GlobalFunc::READ_VALUE(ifa, cosab); + t1 = sqrt(1.0 + 2.0*cosab); + t2 = sqrt(1.0 - cosab); + } + double e11 = t2 / sqrt(2.0); + double e12 = -t2 / sqrt(6.0); + double e13 = t1 / sqrt(3.0); + double e22 = sqrt(2.0) * t2 / sqrt(3.0); + + latvec.e11 = e11; latvec.e12 = e12; latvec.e13 = e13; + latvec.e21 = 0.0; latvec.e22 = e22; latvec.e23 = e13; + latvec.e31 =-e11; latvec.e32 = e12; latvec.e33 = e13; + } + else if(latName=="st"){//simple tetragonal, ibrav= 6 + latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; + latvec.e21 = 0.0; latvec.e22 = 1.0; latvec.e23 = 0.0; + latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); + } + } + else if(latName=="bct"){//body-centered tetragonal, ibrav = 7 + double cba = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ModuleBase::GlobalFunc::READ_VALUE(ifa, cba); + cba = cba / 2.0; + } + latvec.e11 = 0.5; latvec.e12 =-0.5; latvec.e13 = cba; + latvec.e21 = 0.5; latvec.e22 = 0.5; latvec.e23 = cba; + latvec.e31 =-0.5; latvec.e32 =-0.5; latvec.e33 = cba; + } + else if(latName=="so"){//simple orthorhombic, ibrav = 8 + latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; + latvec.e21 = 0.0; latvec.e22 = 0.0; latvec.e23 = 0.0; + latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ifa >> latvec.e22; + ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); + } + } + else if(latName=="baco"){//base-centered orthorhombic, ibrav = 9 + latvec.e11 = 0.5; latvec.e12 = 0.0; latvec.e13 = 0.0; + latvec.e21 =-0.5; latvec.e22 = 0.0; latvec.e23 = 0.0; + latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ifa >> latvec.e12; + latvec.e12 = latvec.e12 / 2.0; + latvec.e22 = latvec.e12; + ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33); + } + } + else if(latName=="fco"){//face-centered orthorhombic, ibrav = 10 + double bba = 0.0; double cba = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ifa >> bba; + ModuleBase::GlobalFunc::READ_VALUE(ifa, cba); + bba = bba / 2.0; cba = cba / 2.0; + } + latvec.e11 = 0.5; latvec.e12 = 0.0; latvec.e13 = cba; + latvec.e21 = 0.5; latvec.e22 = bba; latvec.e23 = 0.0; + latvec.e31 = 0.0; latvec.e32 = bba; latvec.e33 = cba; + } + else if(latName=="bco"){//body-centered orthorhombic, ibrav = 11 + double bba = 0.0; double cba = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ifa >> bba; + ModuleBase::GlobalFunc::READ_VALUE(ifa, cba); + bba = bba / 2.0; cba = cba / 2.0; + } + latvec.e11 = 0.5; latvec.e12 = bba; latvec.e13 = cba; + latvec.e21 =-0.5; latvec.e22 = bba; latvec.e23 = cba; + latvec.e31 =-0.5; latvec.e32 =-bba; latvec.e33 = cba; + } + else if(latName=="sm"){//simple monoclinic, ibrav = 12 + double bba = 0.0; double cba = 0.0; + double cosab = 0.0; + double e21 = 0.0; double e22 = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ifa >> bba >> cba; + ModuleBase::GlobalFunc::READ_VALUE(ifa, cosab); + e21 = bba * cosab; + e22 = bba * sqrt(1.0-cosab*cosab); + } + latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; + latvec.e21 = e21; latvec.e22 = e22; latvec.e23 = 0.0; + latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = cba; + } + else if(latName=="bacm"){//base-centered monoclinic, ibrav = 13 + double bba = 0.0; double cba = 0.0; + double cosab = 0.0; + double e21 = 0.0; double e22 = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ifa >> bba >> cba; + ModuleBase::GlobalFunc::READ_VALUE(ifa, cosab); + e21 = bba * cosab; + e22 = bba * sqrt(1.0-cosab*cosab); + cba = cba / 2.0; + } + latvec.e11 = 0.5; latvec.e12 = 0.0; latvec.e13 =-cba; + latvec.e21 = e21; latvec.e22 = e22; latvec.e23 = 0.0; + latvec.e31 = 0.5; latvec.e32 = 0.0; latvec.e33 = cba; + } + else if(latName=="triclinic"){//triclinic, ibrav = 14 + double bba = 0.0; double cba = 0.0; + double cosab = 0.0; double cosac = 0.0; + double cosbc = 0.0; double sinab = 0.0; + double term = 0.0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") ) + { + ifa >> bba >> cba >> cosab >> cosac; + ModuleBase::GlobalFunc::READ_VALUE(ifa, cosbc); + sinab = sqrt(1.0-cosab*cosab); + } + latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0; + latvec.e21 = bba * cosab; + latvec.e22 = bba * sinab; + latvec.e23 = 0.0; + latvec.e31 = cba * cosac; + latvec.e32 = cba * (cosbc - cosac*cosab) / sinab; + term = 1.0 + 2.0 * cosab*cosac*cosbc - cosab*cosab - cosac*cosac - cosbc*cosbc; + term = sqrt(term)/sinab; + latvec.e33 = cba * term; + } + else{ + std::cout << "latname is : " << latName << std::endl; + ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","latname not supported!"); + } + } - // lattice vectors in another form. - a1.x = latvec.e11; - a1.y = latvec.e12; - a1.z = latvec.e13; + // lattice vectors in another form. + a1.x = latvec.e11; + a1.y = latvec.e12; + a1.z = latvec.e13; - a2.x = latvec.e21; - a2.y = latvec.e22; - a2.z = latvec.e23; + a2.x = latvec.e21; + a2.y = latvec.e22; + a2.z = latvec.e23; - a3.x = latvec.e31; - a3.y = latvec.e32; - a3.z = latvec.e33; - return 0; + a3.x = latvec.e31; + a3.y = latvec.e32; + a3.z = latvec.e33; + return 0; } #include "../module_base/mathzone.h" @@ -389,116 +389,116 @@ int UnitCell::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running) // return 0: some problems. bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning) { - ModuleBase::TITLE("UnitCell","read_atom_positions"); + ModuleBase::TITLE("UnitCell","read_atom_positions"); - if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifpos, "ATOMIC_POSITIONS")) - { - ModuleBase::GlobalFunc::READ_VALUE( ifpos, Coordinate); - if(Coordinate != "Cartesian" - && Coordinate != "Direct" - && Coordinate != "Cartesian_angstrom" - && Coordinate != "Cartesian_au" - && Coordinate != "Cartesian_angstrom_center_xy" - && Coordinate != "Cartesian_angstrom_center_xz" - && Coordinate != "Cartesian_angstrom_center_yz" - && Coordinate != "Cartesian_angstrom_center_xyz" - ) - { - ModuleBase::WARNING("read_atom_position","Cartesian or Direct?"); - ofs_warning << " There are several options for you:" << std::endl; - ofs_warning << " Direct" << std::endl; - ofs_warning << " Cartesian_angstrom" << std::endl; - ofs_warning << " Cartesian_au" << std::endl; - ofs_warning << " Cartesian_angstrom_center_xy" << std::endl; - ofs_warning << " Cartesian_angstrom_center_xz" << std::endl; - ofs_warning << " Cartesian_angstrom_center_yz" << std::endl; - ofs_warning << " Cartesian_angstrom_center_xyz" << std::endl; - return 0; // means something wrong - } - - ModuleBase::Vector3 v; - ModuleBase::Vector3 mv; - int na = 0; - this->nat = 0; + if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifpos, "ATOMIC_POSITIONS")) + { + ModuleBase::GlobalFunc::READ_VALUE( ifpos, Coordinate); + if(Coordinate != "Cartesian" + && Coordinate != "Direct" + && Coordinate != "Cartesian_angstrom" + && Coordinate != "Cartesian_au" + && Coordinate != "Cartesian_angstrom_center_xy" + && Coordinate != "Cartesian_angstrom_center_xz" + && Coordinate != "Cartesian_angstrom_center_yz" + && Coordinate != "Cartesian_angstrom_center_xyz" + ) + { + ModuleBase::WARNING("read_atom_position","Cartesian or Direct?"); + ofs_warning << " There are several options for you:" << std::endl; + ofs_warning << " Direct" << std::endl; + ofs_warning << " Cartesian_angstrom" << std::endl; + ofs_warning << " Cartesian_au" << std::endl; + ofs_warning << " Cartesian_angstrom_center_xy" << std::endl; + ofs_warning << " Cartesian_angstrom_center_xz" << std::endl; + ofs_warning << " Cartesian_angstrom_center_yz" << std::endl; + ofs_warning << " Cartesian_angstrom_center_xyz" << std::endl; + return 0; // means something wrong + } - //====================================== - // calculate total number of atoms - // and adjust the order of atom species - //====================================== - assert(ntype>0); - for (int it = 0;it < ntype; it++) - { - ofs_running << "\n READING ATOM TYPE " << it+1 << std::endl; - - //======================================= - // (1) read in atom label - // start magnetization - //======================================= - ModuleBase::GlobalFunc::READ_VALUE(ifpos, atoms[it].label); - if(this->atoms[it].label != this->atom_label[it]) - { - ofs_warning << " Label orders in ATOMIC_POSITIONS and ATOMIC_SPECIES sections do not match!" << std::endl; - ofs_warning << " Label read from ATOMIC_POSITIONS is " << this->atoms[it].label << std::endl; - ofs_warning << " Label from ATOMIC_SPECIES is " << this->atom_label[it] << std::endl; - return 0; - } - ModuleBase::GlobalFunc::OUT(ofs_running, "atom label",atoms[it].label); + ModuleBase::Vector3 v; + ModuleBase::Vector3 mv; + int na = 0; + this->nat = 0; + + //====================================== + // calculate total number of atoms + // and adjust the order of atom species + //====================================== + assert(ntype>0); + for (int it = 0;it < ntype; it++) + { + ofs_running << "\n READING ATOM TYPE " << it+1 << std::endl; + + //======================================= + // (1) read in atom label + // start magnetization + //======================================= + ModuleBase::GlobalFunc::READ_VALUE(ifpos, atoms[it].label); + if(this->atoms[it].label != this->atom_label[it]) + { + ofs_warning << " Label orders in ATOMIC_POSITIONS and ATOMIC_SPECIES sections do not match!" << std::endl; + ofs_warning << " Label read from ATOMIC_POSITIONS is " << this->atoms[it].label << std::endl; + ofs_warning << " Label from ATOMIC_SPECIES is " << this->atom_label[it] << std::endl; + return 0; + } + ModuleBase::GlobalFunc::OUT(ofs_running, "atom label",atoms[it].label); - bool set_element_mag_zero = false; - ModuleBase::GlobalFunc::READ_VALUE(ifpos, magnet.start_magnetization[it] ); + bool set_element_mag_zero = false; + ModuleBase::GlobalFunc::READ_VALUE(ifpos, magnet.start_magnetization[it] ); #ifndef __SYMMETRY - //=========================================== - // (2) read in numerical orbital information - // int atoms[it].nwl - // int* atoms[it].l_nchi; - //=========================================== + //=========================================== + // (2) read in numerical orbital information + // int atoms[it].nwl + // int* atoms[it].l_nchi; + //=========================================== - if ((GlobalV::BASIS_TYPE == "lcao")||(GlobalV::BASIS_TYPE == "lcao_in_pw")) - { + if ((GlobalV::BASIS_TYPE == "lcao")||(GlobalV::BASIS_TYPE == "lcao_in_pw")) + { std::string orbital_file = GlobalV::global_orbital_dir + orbital_fn[it]; - this->read_orb_file(it, orbital_file, ofs_running, &(atoms[it])); - } - else if(GlobalV::BASIS_TYPE == "pw") - { - if ((GlobalV::psi_initializer)&&(GlobalV::init_wfc.substr(0, 3) == "nao")) - { - std::string orbital_file = GlobalV::global_orbital_dir + orbital_fn[it]; - this->read_orb_file(it, orbital_file, ofs_running, &(atoms[it])); - } - else - { - this->atoms[it].nw = 0; - this->atoms[it].nwl = 2; - //std::cout << lmaxmax << std::endl; - if ( lmaxmax != 2 ) - { - this->atoms[it].nwl = lmaxmax; - } - delete[] this->atoms[it].l_nchi; - this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; - for(int L=0; Latoms[it].l_nchi[L] = 1; - // calculate the number of local basis(3D) - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - std::stringstream ss; - ss << "L=" << L << ", number of zeta"; - ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - } - } - } // end basis type + this->read_orb_file(it, orbital_file, ofs_running, &(atoms[it])); + } + else if(GlobalV::BASIS_TYPE == "pw") + { + if ((GlobalV::psi_initializer)&&(GlobalV::init_wfc.substr(0, 3) == "nao")) + { + std::string orbital_file = GlobalV::global_orbital_dir + orbital_fn[it]; + this->read_orb_file(it, orbital_file, ofs_running, &(atoms[it])); + } + else + { + this->atoms[it].nw = 0; + this->atoms[it].nwl = 2; + //std::cout << lmaxmax << std::endl; + if ( lmaxmax != 2 ) + { + this->atoms[it].nwl = lmaxmax; + } + delete[] this->atoms[it].l_nchi; + this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; + for(int L=0; Latoms[it].l_nchi[L] = 1; + // calculate the number of local basis(3D) + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + std::stringstream ss; + ss << "L=" << L << ", number of zeta"; + ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + } + } + } // end basis type #endif - //========================= - // (3) read in atom number - //========================= - ModuleBase::GlobalFunc::READ_VALUE(ifpos, na); - this->atoms[it].na = na; + //========================= + // (3) read in atom number + //========================= + ModuleBase::GlobalFunc::READ_VALUE(ifpos, na); + this->atoms[it].na = na; - ModuleBase::GlobalFunc::OUT(ofs_running,"number of atom for this type",na); + ModuleBase::GlobalFunc::OUT(ofs_running,"number of atom for this type",na); - this->nat += na; + this->nat += na; /** * liuyu update 2023-05-11 @@ -522,283 +522,283 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn delete[] atoms[it].angle1; delete[] atoms[it].angle2; delete[] atoms[it].m_loc_; - atoms[it].tau = new ModuleBase::Vector3[na]; - atoms[it].dis = new ModuleBase::Vector3[na]; - atoms[it].taud = new ModuleBase::Vector3[na]; - atoms[it].vel = new ModuleBase::Vector3[na]; - atoms[it].mbl = new ModuleBase::Vector3[na]; - atoms[it].mag = new double[na]; - atoms[it].angle1 = new double[na]; - atoms[it].angle2 = new double[na]; - atoms[it].m_loc_ = new ModuleBase::Vector3[na]; - atoms[it].mass = this->atom_mass[it]; //mohan add 2011-11-07 - ModuleBase::GlobalFunc::ZEROS(atoms[it].mag,na); - for (int ia = 0;ia < na; ia++) - { - // modify the reading of frozen ions and velocities -- Yuanbo Li 2021/8/20 - ifpos >> v.x >> v.y >> v.z; - mv.x = true ; - mv.y = true ; - mv.z = true ; - atoms[it].vel[ia].set(0,0,0); - atoms[it].mag[ia]=magnet.start_magnetization[it];//if this line is used, default startmag_type would be 2 - atoms[it].angle1[ia]=0; - atoms[it].angle2[ia]=0; - atoms[it].m_loc_[ia].set(0,0,0); - - std::string tmpid; - tmpid = ifpos.get(); - - if( (int)tmpid[0] < 0 ) - { - std::cout << "read_atom_positions, mismatch in atom number for atom type: " << atoms[it].label << std::endl; - exit(1); - } - - bool input_vec_mag=false; - bool input_angle_mag=false; - // read if catch goodbit before "\n" and "#" - while ( (tmpid != "\n") && (ifpos.good()) && (tmpid !="#") ) - { - tmpid = ifpos.get() ; - // old method of reading frozen ions - char tmp = (char)tmpid[0]; - if ( tmp >= 48 && tmp <= 57 ) - { - mv.x = std::stoi(tmpid); - ifpos >> mv.y >> mv.z ; - } - // new method of reading frozen ions and velocities - if ( tmp >= 'a' && tmp <='z') - { - ifpos.putback(tmp); - ifpos >> tmpid; - } - if ( tmpid == "m" ) - { - ifpos >> mv.x >> mv.y >> mv.z ; - } - else if ( tmpid == "v" ||tmpid == "vel" || tmpid == "velocity" ) - { - ifpos >> atoms[it].vel[ia].x >> atoms[it].vel[ia].y >> atoms[it].vel[ia].z; - } - else if ( tmpid == "mag" || tmpid == "magmom") - { - set_element_mag_zero = true; - double tmpamg=0; - ifpos >> tmpamg; - tmp=ifpos.get(); - while (tmp==' ') - { - tmp=ifpos.get(); - } - - if((tmp >= 48 && tmp <= 57) or tmp=='-') - { - ifpos.putback(tmp); - ifpos >> atoms[it].m_loc_[ia].y>>atoms[it].m_loc_[ia].z; - atoms[it].m_loc_[ia].x=tmpamg; - atoms[it].mag[ia]=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)+pow(atoms[it].m_loc_[ia].z,2)); - input_vec_mag=true; - - } - else - { - ifpos.putback(tmp); - atoms[it].mag[ia]=tmpamg; - } - - // atoms[it].mag[ia]; - } - else if ( tmpid == "angle1") - { - ifpos >> atoms[it].angle1[ia]; - atoms[it].angle1[ia]=atoms[it].angle1[ia]/180 *ModuleBase::PI; - input_angle_mag=true; - set_element_mag_zero = true; - } - else if ( tmpid == "angle2") - { - ifpos >> atoms[it].angle2[ia]; - atoms[it].angle2[ia]=atoms[it].angle2[ia]/180 *ModuleBase::PI; - input_angle_mag=true; - set_element_mag_zero = true; - } - } - // move to next line - while ( (tmpid != "\n") && (ifpos.good()) ) - { - tmpid = ifpos.get(); - } - std::string mags; - //cout<<"mag"< 1e-10 ) - { - atoms[it].m_loc_[ia].x = atoms[it].mag[ia] * - sin(atoms[it].angle1[ia]) * cos(atoms[it].angle2[ia]); - atoms[it].m_loc_[ia].y = atoms[it].mag[ia] * - sin(atoms[it].angle1[ia]) * sin(atoms[it].angle2[ia]); - } - } - else if (input_vec_mag) - { - double mxy=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)); - atoms[it].angle1[ia]=atan2(mxy,atoms[it].m_loc_[ia].z); - if(mxy>1e-8) - { - atoms[it].angle2[ia]=atan2(atoms[it].m_loc_[ia].y,atoms[it].m_loc_[ia].x); - } - } - else - { - atoms[it].m_loc_[ia].x = 0; - atoms[it].m_loc_[ia].y = 0; - atoms[it].m_loc_[ia].z = atoms[it].mag[ia]; - } - } - else - { - atoms[it].m_loc_[ia].x = 0; - atoms[it].m_loc_[ia].y = 0; - atoms[it].m_loc_[ia].z = atoms[it].mag[ia]; - } - - //print only ia==0 && mag>0 to avoid too much output - //print when ia!=0 && mag[ia] != mag[0] to avoid too much output - if(ia==0 || (ia!=0 - && (atoms[it].m_loc_[ia].x != atoms[it].m_loc_[0].x - || atoms[it].m_loc_[ia].y != atoms[it].m_loc_[0].y - || atoms[it].m_loc_[ia].z != atoms[it].m_loc_[0].z))) - { - //use a stringstream to generate string: "concollinear magnetization of element it is:" - std::stringstream ss; - ss << "magnetization of element " << it+1; - if(ia!=0) - { - ss<<" (atom"<0 to avoid too much output - //print when ia!=0 && mag[ia] != mag[0] to avoid too much output - if(ia==0 || (ia!=0 && atoms[it].mag[ia] != atoms[it].mag[0])) - { - //use a stringstream to generate string: "cocollinear magnetization of element it is:" - std::stringstream ss; - ss << "magnetization of element " << it+1; - if(ia!=0) - { - ss<<" (atom"<[na]; + atoms[it].dis = new ModuleBase::Vector3[na]; + atoms[it].taud = new ModuleBase::Vector3[na]; + atoms[it].vel = new ModuleBase::Vector3[na]; + atoms[it].mbl = new ModuleBase::Vector3[na]; + atoms[it].mag = new double[na]; + atoms[it].angle1 = new double[na]; + atoms[it].angle2 = new double[na]; + atoms[it].m_loc_ = new ModuleBase::Vector3[na]; + atoms[it].mass = this->atom_mass[it]; //mohan add 2011-11-07 + ModuleBase::GlobalFunc::ZEROS(atoms[it].mag,na); + for (int ia = 0;ia < na; ia++) + { + // modify the reading of frozen ions and velocities -- Yuanbo Li 2021/8/20 + ifpos >> v.x >> v.y >> v.z; + mv.x = true ; + mv.y = true ; + mv.z = true ; + atoms[it].vel[ia].set(0,0,0); + atoms[it].mag[ia]=magnet.start_magnetization[it];//if this line is used, default startmag_type would be 2 + atoms[it].angle1[ia]=0; + atoms[it].angle2[ia]=0; + atoms[it].m_loc_[ia].set(0,0,0); + + std::string tmpid; + tmpid = ifpos.get(); + + if( (int)tmpid[0] < 0 ) + { + std::cout << "read_atom_positions, mismatch in atom number for atom type: " << atoms[it].label << std::endl; + exit(1); + } + + bool input_vec_mag=false; + bool input_angle_mag=false; + // read if catch goodbit before "\n" and "#" + while ( (tmpid != "\n") && (ifpos.good()) && (tmpid !="#") ) + { + tmpid = ifpos.get() ; + // old method of reading frozen ions + char tmp = (char)tmpid[0]; + if ( tmp >= 48 && tmp <= 57 ) + { + mv.x = std::stoi(tmpid); + ifpos >> mv.y >> mv.z ; + } + // new method of reading frozen ions and velocities + if ( tmp >= 'a' && tmp <='z') + { + ifpos.putback(tmp); + ifpos >> tmpid; + } + if ( tmpid == "m" ) + { + ifpos >> mv.x >> mv.y >> mv.z ; + } + else if ( tmpid == "v" ||tmpid == "vel" || tmpid == "velocity" ) + { + ifpos >> atoms[it].vel[ia].x >> atoms[it].vel[ia].y >> atoms[it].vel[ia].z; + } + else if ( tmpid == "mag" || tmpid == "magmom") + { + set_element_mag_zero = true; + double tmpamg=0; + ifpos >> tmpamg; + tmp=ifpos.get(); + while (tmp==' ') + { + tmp=ifpos.get(); + } + + if((tmp >= 48 && tmp <= 57) or tmp=='-') + { + ifpos.putback(tmp); + ifpos >> atoms[it].m_loc_[ia].y>>atoms[it].m_loc_[ia].z; + atoms[it].m_loc_[ia].x=tmpamg; + atoms[it].mag[ia]=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)+pow(atoms[it].m_loc_[ia].z,2)); + input_vec_mag=true; + + } + else + { + ifpos.putback(tmp); + atoms[it].mag[ia]=tmpamg; + } + + // atoms[it].mag[ia]; + } + else if ( tmpid == "angle1") + { + ifpos >> atoms[it].angle1[ia]; + atoms[it].angle1[ia]=atoms[it].angle1[ia]/180 *ModuleBase::PI; + input_angle_mag=true; + set_element_mag_zero = true; + } + else if ( tmpid == "angle2") + { + ifpos >> atoms[it].angle2[ia]; + atoms[it].angle2[ia]=atoms[it].angle2[ia]/180 *ModuleBase::PI; + input_angle_mag=true; + set_element_mag_zero = true; + } + } + // move to next line + while ( (tmpid != "\n") && (ifpos.good()) ) + { + tmpid = ifpos.get(); + } + std::string mags; + //cout<<"mag"< 1e-10 ) + { + atoms[it].m_loc_[ia].x = atoms[it].mag[ia] * + sin(atoms[it].angle1[ia]) * cos(atoms[it].angle2[ia]); + atoms[it].m_loc_[ia].y = atoms[it].mag[ia] * + sin(atoms[it].angle1[ia]) * sin(atoms[it].angle2[ia]); + } + } + else if (input_vec_mag) + { + double mxy=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)); + atoms[it].angle1[ia]=atan2(mxy,atoms[it].m_loc_[ia].z); + if(mxy>1e-8) + { + atoms[it].angle2[ia]=atan2(atoms[it].m_loc_[ia].y,atoms[it].m_loc_[ia].x); + } + } + else + { + atoms[it].m_loc_[ia].x = 0; + atoms[it].m_loc_[ia].y = 0; + atoms[it].m_loc_[ia].z = atoms[it].mag[ia]; + } + } + else + { + atoms[it].m_loc_[ia].x = 0; + atoms[it].m_loc_[ia].y = 0; + atoms[it].m_loc_[ia].z = atoms[it].mag[ia]; + } + + //print only ia==0 && mag>0 to avoid too much output + //print when ia!=0 && mag[ia] != mag[0] to avoid too much output + if(ia==0 || (ia!=0 + && (atoms[it].m_loc_[ia].x != atoms[it].m_loc_[0].x + || atoms[it].m_loc_[ia].y != atoms[it].m_loc_[0].y + || atoms[it].m_loc_[ia].z != atoms[it].m_loc_[0].z))) + { + //use a stringstream to generate string: "concollinear magnetization of element it is:" + std::stringstream ss; + ss << "magnetization of element " << it+1; + if(ia!=0) + { + ss<<" (atom"<0 to avoid too much output + //print when ia!=0 && mag[ia] != mag[0] to avoid too much output + if(ia==0 || (ia!=0 && atoms[it].mag[ia] != atoms[it].mag[0])) + { + //use a stringstream to generate string: "cocollinear magnetization of element it is:" + std::stringstream ss; + ss << "magnetization of element " << it+1; + if(ia!=0) + { + ss<<" (atom"<atoms[it].na; ia++) - { - if(std::abs(atoms[it].mag[ia]) > 1e-5) - { - autoset_mag = 0; - break; - } - } - } - if (autoset_mag) - { - if(GlobalV::NSPIN==4) - { - for (int it = 0;it < ntype; it++) - { - for (int ia = 0;ia < this->atoms[it].na; ia++) - { - atoms[it].m_loc_[ia].x = 1.0; - atoms[it].m_loc_[ia].y = 1.0; - atoms[it].m_loc_[ia].z = 1.0; - atoms[it].mag[ia] = sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)+pow(atoms[it].m_loc_[ia].z,2)); - ModuleBase::GlobalFunc::OUT(ofs_running,"Autoset magnetism for this atom", 1.0, 1.0, 1.0); - } - } - } - else if(GlobalV::NSPIN==2) - { - for (int it = 0;it < ntype; it++) - { - for (int ia = 0;ia < this->atoms[it].na; ia++) - { - atoms[it].mag[ia] = 1.0; - atoms[it].m_loc_[ia].x = atoms[it].mag[ia]; - ModuleBase::GlobalFunc::OUT(ofs_running,"Autoset magnetism for this atom", 1.0); - } - } - } - } - // End Autoset magnetization + // Start Autoset magnetization + // defaultly set a finite magnetization if magnetization is not specified + int autoset_mag = 1; + for (int it = 0;it < ntype; it++) + { + for (int ia = 0;ia < this->atoms[it].na; ia++) + { + if(std::abs(atoms[it].mag[ia]) > 1e-5) + { + autoset_mag = 0; + break; + } + } + } + if (autoset_mag) + { + if(GlobalV::NSPIN==4) + { + for (int it = 0;it < ntype; it++) + { + for (int ia = 0;ia < this->atoms[it].na; ia++) + { + atoms[it].m_loc_[ia].x = 1.0; + atoms[it].m_loc_[ia].y = 1.0; + atoms[it].m_loc_[ia].z = 1.0; + atoms[it].mag[ia] = sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)+pow(atoms[it].m_loc_[ia].z,2)); + ModuleBase::GlobalFunc::OUT(ofs_running,"Autoset magnetism for this atom", 1.0, 1.0, 1.0); + } + } + } + else if(GlobalV::NSPIN==2) + { + for (int it = 0;it < ntype; it++) + { + for (int ia = 0;ia < this->atoms[it].na; ia++) + { + atoms[it].mag[ia] = 1.0; + atoms[it].m_loc_[ia].x = atoms[it].mag[ia]; + ModuleBase::GlobalFunc::OUT(ofs_running,"Autoset magnetism for this atom", 1.0); + } + } + } + } + // End Autoset magnetization } // end scan_begin //check if any atom can move in MD - if(!this->if_atoms_can_move() && GlobalV::CALCULATION=="md" && GlobalV::ESOLVER_TYPE!="tddft") - { - ModuleBase::WARNING("read_atoms", "no atom can move in MD!"); - return 0; - } + if(!this->if_atoms_can_move() && GlobalV::CALCULATION=="md" && GlobalV::ESOLVER_TYPE!="tddft") + { + ModuleBase::WARNING("read_atoms", "no atom can move in MD!"); + return 0; + } - ofs_running << std::endl; - ModuleBase::GlobalFunc::OUT(ofs_running,"TOTAL ATOM NUMBER",nat); + ofs_running << std::endl; + ModuleBase::GlobalFunc::OUT(ofs_running,"TOTAL ATOM NUMBER",nat); - // mohan add 2010-06-30 - //xiaohui modify 2015-03-15, cancel outputfile "STRU_READIN.xyz" - //this->print_cell_xyz("STRU_READIN.xyz"); - this->check_dtau(); + // mohan add 2010-06-30 + //xiaohui modify 2015-03-15, cancel outputfile "STRU_READIN.xyz" + //this->print_cell_xyz("STRU_READIN.xyz"); + this->check_dtau(); - if ( this->check_tau() ) - { + if ( this->check_tau() ) + { - } - else - { - return 0; - } - this->print_tau(); - //xiaohui modify 2015-03-15, cancel outputfile "STRU_READIN.xyz" - //this->print_cell_xyz("STRU_READIN_ADJUST.xyz"); - this->print_cell_cif("STRU_READIN_ADJUST.cif"); + } + else + { + return 0; + } + this->print_tau(); + //xiaohui modify 2015-03-15, cancel outputfile "STRU_READIN.xyz" + //this->print_cell_xyz("STRU_READIN_ADJUST.xyz"); + this->print_cell_cif("STRU_READIN_ADJUST.cif"); - return 1; + return 1; }//end read_atom_positions bool UnitCell::check_tau(void)const { - ModuleBase::TITLE("UnitCell","check_tau"); - ModuleBase::timer::tick("UnitCell","check_tau"); - - ModuleBase::Vector3 diff = 0.0; - double norm = 0.0; - double tolerence_bohr = 1.0e-3; - - //GlobalV::ofs_running << "\n Output nearest atom not considering periodic boundary condition" << std::endl; - //GlobalV::ofs_running << " " << std::setw(5) << "TYPE" << std::setw(6) << "INDEX" - //<< std::setw(20) << "NEAREST(Bohr)" - //<< std::setw(20) << "NEAREST(Angstrom)" << std::endl; - for(int T1=0; T1< this->ntype; T1++) - { - for(int I1=0; I1< this->atoms[T1].na; I1++) - { - double shortest_norm = 10000.0; // a large number - //int nearest_atom_type = 0; - //int nearest_atom_index = 0; - for(int T2=0; T2ntype; T2++) - { - for(int I2=0; I2atoms[T2].na; I2++) - { - if(T1==T2 && I1==I2) - { - shortest_norm = 0.0; - //nearest_atom_type = T1; - //nearest_atom_index = I2; - // self atom - } - else - { - diff = atoms[T1].tau[I1] - atoms[T2].tau[I2]; - norm = diff.norm() * lat0; - if( shortest_norm > norm ) - { - shortest_norm = norm; - //nearest_atom_type = T2; - //nearest_atom_index = I2; - } - if( norm < tolerence_bohr ) // unit is Bohr - { - GlobalV::ofs_warning << " two atoms are too close!" << std::endl; - GlobalV::ofs_warning << " type:" << this->atoms[T1].label << " atom " << I1 + 1 << std::endl; - GlobalV::ofs_warning << " type:" << this->atoms[T2].label << " atom " << I2 + 1 << std::endl; - GlobalV::ofs_warning << " distance = " << norm << " Bohr" << std::endl; - return 0; - } - } - } - } - //GlobalV::ofs_running << " " << std::setw(5) << atoms[T1].label << std::setw(6) << I1+1 - //<< std::setw(20) << shortest_norm - //<< std::setw(20) << shortest_norm * ModuleBase::BOHR_TO_A << std::endl; - } - } - - ModuleBase::timer::tick("UnitCell","check_tau"); - return 1; -} - -void UnitCell::print_stru_file(const std::string &fn, const int &type, const int &level)const -{ - ModuleBase::TITLE("UnitCell","print_stru_file"); - - if(GlobalV::MY_RANK!=0) return; - - std::ofstream ofs(fn.c_str()); - - ofs << "ATOMIC_SPECIES" << std::endl; - ofs << std::setprecision(12); - - for(int it=0; it diff = 0.0; + double norm = 0.0; + double tolerence_bohr = 1.0e-3; + + //GlobalV::ofs_running << "\n Output nearest atom not considering periodic boundary condition" << std::endl; + //GlobalV::ofs_running << " " << std::setw(5) << "TYPE" << std::setw(6) << "INDEX" + //<< std::setw(20) << "NEAREST(Bohr)" + //<< std::setw(20) << "NEAREST(Angstrom)" << std::endl; + for(int T1=0; T1< this->ntype; T1++) + { + for(int I1=0; I1< this->atoms[T1].na; I1++) + { + double shortest_norm = 10000.0; // a large number + //int nearest_atom_type = 0; + //int nearest_atom_index = 0; + for(int T2=0; T2ntype; T2++) + { + for(int I2=0; I2atoms[T2].na; I2++) { - // output magnetic information - ofs << " mag "; - ofs << std::fixed << std::setprecision(5); - ofs << std::setw(8) << atom_mulliken[nat_tmp][1] - << std::setw(8) << atom_mulliken[nat_tmp][2] - << std::setw(8) << atom_mulliken[nat_tmp][3]; + if(T1==T2 && I1==I2) + { + shortest_norm = 0.0; + //nearest_atom_type = T1; + //nearest_atom_index = I2; + // self atom + } + else + { + diff = atoms[T1].tau[I1] - atoms[T2].tau[I2]; + norm = diff.norm() * lat0; + if( shortest_norm > norm ) + { + shortest_norm = norm; + //nearest_atom_type = T2; + //nearest_atom_index = I2; + } + if( norm < tolerence_bohr ) // unit is Bohr + { + GlobalV::ofs_warning << " two atoms are too close!" << std::endl; + GlobalV::ofs_warning << " type:" << this->atoms[T1].label << " atom " << I1 + 1 << std::endl; + GlobalV::ofs_warning << " type:" << this->atoms[T2].label << " atom " << I2 + 1 << std::endl; + GlobalV::ofs_warning << " distance = " << norm << " Bohr" << std::endl; + return 0; + } + } } - ofs << std::endl; - nat_tmp++; - } - } - } - - ofs.close(); + } + //GlobalV::ofs_running << " " << std::setw(5) << atoms[T1].label << std::setw(6) << I1+1 + //<< std::setw(20) << shortest_norm + //<< std::setw(20) << shortest_norm * ModuleBase::BOHR_TO_A << std::endl; + } + } - return; + ModuleBase::timer::tick("UnitCell","check_tau"); + return 1; } - -void UnitCell::print_tau(void)const +void UnitCell::print_stru_file(const std::string& fn, + const int& nspin, + const bool& direct, + const bool& vel, + const bool& magmom, + const bool& orb, + const bool& dpks_desc, + const int& iproc) const { - ModuleBase::TITLE("UnitCell","print_tau"); - if(Coordinate == "Cartesian" || Coordinate == "Cartesian_angstrom") + ModuleBase::TITLE("UnitCell","print_stru_file"); + if(iproc != 0) return; // old: if(GlobalV::MY_RANK != 0) return; + // ATOMIC_SPECIES + std::string str = "ATOMIC_SPECIES\n"; + for(int it=0; it titles; - std::vector xs, ys, zs, mags, vxs, vys, vzs; - int iat=0; - for(int it=0; it0); - for(int it=0;it0); + for(int it=0;ittaud[ia].x+10000) - int(atom1->taud[ia].x+10000); - double dy2 = (atom1->taud[ia].y+10000) - int(atom1->taud[ia].y+10000); - double dz2 = (atom1->taud[ia].z+10000) - int(atom1->taud[ia].z+10000); - - // mohan add 2011-04-07 - while(dx2 >= 1) - { - GlobalV::ofs_warning << " dx2 is >=1 " << std::endl; - dx2 -= 1.0; - } - while(dy2 >= 1) - { - GlobalV::ofs_warning << " dy2 is >=1 " << std::endl; - dy2 -= 1.0; - } - while(dz2 >= 1) - { - GlobalV::ofs_warning << " dz2 is >=1 " << std::endl; - dz2 -= 1.0; - } - // mohan add 2011-04-07 - while(dx2<0) - { - GlobalV::ofs_warning << " dx2 is <0 " << std::endl; - dx2 += 1.0; - } - while(dy2<0) - { - GlobalV::ofs_warning << " dy2 is <0 " << std::endl; - dy2 += 1.0; - } - while(dz2<0) - { - GlobalV::ofs_warning << " dz2 is <0 " << std::endl; - dz2 += 1.0; - } - - atom1->taud[ia].x = dx2; - atom1->taud[ia].y = dy2; - atom1->taud[ia].z = dz2; - - double cx2=0.0; - double cy2=0.0; - double cz2=0.0; - - ModuleBase::Mathzone::Direct_to_Cartesian( - atom1->taud[ia].x, atom1->taud[ia].y, atom1->taud[ia].z, - latvec.e11, latvec.e12, latvec.e13, - latvec.e21, latvec.e22, latvec.e23, - latvec.e31, latvec.e32, latvec.e33, - cx2, cy2, cz2); + for(int it=0; ittaud[ia].x+10000) - int(atom1->taud[ia].x+10000); + double dy2 = (atom1->taud[ia].y+10000) - int(atom1->taud[ia].y+10000); + double dz2 = (atom1->taud[ia].z+10000) - int(atom1->taud[ia].z+10000); - atom1->tau[ia].x = cx2; - atom1->tau[ia].y = cy2; - atom1->tau[ia].z = cz2; + // mohan add 2011-04-07 + while(dx2 >= 1) + { + GlobalV::ofs_warning << " dx2 is >=1 " << std::endl; + dx2 -= 1.0; + } + while(dy2 >= 1) + { + GlobalV::ofs_warning << " dy2 is >=1 " << std::endl; + dy2 -= 1.0; + } + while(dz2 >= 1) + { + GlobalV::ofs_warning << " dz2 is >=1 " << std::endl; + dz2 -= 1.0; + } + // mohan add 2011-04-07 + while(dx2<0) + { + GlobalV::ofs_warning << " dx2 is <0 " << std::endl; + dx2 += 1.0; + } + while(dy2<0) + { + GlobalV::ofs_warning << " dy2 is <0 " << std::endl; + dy2 += 1.0; + } + while(dz2<0) + { + GlobalV::ofs_warning << " dz2 is <0 " << std::endl; + dz2 += 1.0; + } - // std::cout << std::setw(15) << dx2 << std::setw(15) << dy2 << std::setw(15) << dz2 - // << std::setw(15) << cx2 << std::setw(15) << cy2 << std::setw(15) << cz2 - // << std::endl; - - } - } - return; + atom1->taud[ia].x = dx2; + atom1->taud[ia].y = dy2; + atom1->taud[ia].z = dz2; + + double cx2=0.0; + double cy2=0.0; + double cz2=0.0; + + ModuleBase::Mathzone::Direct_to_Cartesian( + atom1->taud[ia].x, atom1->taud[ia].y, atom1->taud[ia].z, + latvec.e11, latvec.e12, latvec.e13, + latvec.e21, latvec.e22, latvec.e23, + latvec.e31, latvec.e32, latvec.e33, + cx2, cy2, cz2); + + atom1->tau[ia].x = cx2; + atom1->tau[ia].y = cy2; + atom1->tau[ia].z = cz2; + + // std::cout << std::setw(15) << dx2 << std::setw(15) << dy2 << std::setw(15) << dz2 + // << std::setw(15) << cx2 << std::setw(15) << cy2 << std::setw(15) << cz2 + // << std::endl; + + } + } + return; } void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_running, Atom* atom) { - std::ifstream ifs(orb_file.c_str(), std::ios::in); // pengfei 2014-10-13 - // mohan add return 2021-04-26 - if (!ifs) - { - std::cout << " Element index " << it+1 << std::endl; - std::cout << " orbital file: " << orb_file << std::endl; - ModuleBase::WARNING_QUIT("read_orb_file","ABACUS Cannot find the ORBITAL file (basis sets)"); - } - char word[80]; - atom->nw = 0; - int L =0; - while (ifs.good()) - { - ifs >> word; - if (strcmp("Element", word) == 0) // pengfei Li 16-2-29 - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->label_orb); - } - if (strcmp("Lmax", word) == 0) - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->nwl); - delete[] atom->l_nchi; - atom->l_nchi = new int[ atom->nwl+1]; - } - assert(atom->nwl<10); - if (strcmp("Cutoff(a.u.)", word) == 0) // pengfei Li 16-2-29 - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->Rcut); - } - if (strcmp("Sorbital-->", word) == 0) - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); - atom->nw += (2*L + 1) * atom->l_nchi[L]; - std::stringstream ss; - ss << "L=" << L << ", number of zeta"; - ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); - L++; - } - if (strcmp("Porbital-->", word) == 0) - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); - atom->nw += (2*L + 1) * atom->l_nchi[L]; - std::stringstream ss; - ss << "L=" << L << ", number of zeta"; - ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); - L++; - } - if (strcmp("Dorbital-->", word) == 0) - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); - atom->nw += (2*L + 1) * atom->l_nchi[L]; - std::stringstream ss; - ss << "L=" << L << ", number of zeta"; - ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); - L++; - } - if (strcmp("Forbital-->", word) == 0) - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); - atom->nw += (2*L + 1) * atom->l_nchi[L]; - std::stringstream ss; - ss << "L=" << L << ", number of zeta"; - ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); - L++; - } - if (strcmp("Gorbital-->", word) == 0) - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); - atom->nw += (2*L + 1) * atom->l_nchi[L]; - std::stringstream ss; - ss << "L=" << L << ", number of zeta"; - ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); - L++; - } - } - ifs.close(); - if(!atom->nw) - { - ModuleBase::WARNING_QUIT("read_orb_file","get nw = 0"); - } + std::ifstream ifs(orb_file.c_str(), std::ios::in); // pengfei 2014-10-13 + // mohan add return 2021-04-26 + if (!ifs) + { + std::cout << " Element index " << it+1 << std::endl; + std::cout << " orbital file: " << orb_file << std::endl; + ModuleBase::WARNING_QUIT("read_orb_file","ABACUS Cannot find the ORBITAL file (basis sets)"); + } + char word[80]; + atom->nw = 0; + int L =0; + while (ifs.good()) + { + ifs >> word; + if (strcmp("Element", word) == 0) // pengfei Li 16-2-29 + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->label_orb); + } + if (strcmp("Lmax", word) == 0) + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->nwl); + delete[] atom->l_nchi; + atom->l_nchi = new int[ atom->nwl+1]; + } + assert(atom->nwl<10); + if (strcmp("Cutoff(a.u.)", word) == 0) // pengfei Li 16-2-29 + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->Rcut); + } + if (strcmp("Sorbital-->", word) == 0) + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); + atom->nw += (2*L + 1) * atom->l_nchi[L]; + std::stringstream ss; + ss << "L=" << L << ", number of zeta"; + ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); + L++; + } + if (strcmp("Porbital-->", word) == 0) + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); + atom->nw += (2*L + 1) * atom->l_nchi[L]; + std::stringstream ss; + ss << "L=" << L << ", number of zeta"; + ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); + L++; + } + if (strcmp("Dorbital-->", word) == 0) + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); + atom->nw += (2*L + 1) * atom->l_nchi[L]; + std::stringstream ss; + ss << "L=" << L << ", number of zeta"; + ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); + L++; + } + if (strcmp("Forbital-->", word) == 0) + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); + atom->nw += (2*L + 1) * atom->l_nchi[L]; + std::stringstream ss; + ss << "L=" << L << ", number of zeta"; + ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); + L++; + } + if (strcmp("Gorbital-->", word) == 0) + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[L]); + atom->nw += (2*L + 1) * atom->l_nchi[L]; + std::stringstream ss; + ss << "L=" << L << ", number of zeta"; + ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[L]); + L++; + } + } + ifs.close(); + if(!atom->nw) + { + ModuleBase::WARNING_QUIT("read_orb_file","get nw = 0"); + } } diff --git a/source/module_cell/test/support/mock_unitcell.cpp b/source/module_cell/test/support/mock_unitcell.cpp index 7015f38055..dd91c3cefb 100644 --- a/source/module_cell/test/support/mock_unitcell.cpp +++ b/source/module_cell/test/support/mock_unitcell.cpp @@ -90,7 +90,14 @@ void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_r void UnitCell::read_pseudo(std::ofstream &ofs) {} int UnitCell::find_type(const std::string &label) {return 0;} void UnitCell::print_tau(void) const {} -void UnitCell::print_stru_file(const std::string &fn, const int &type, const int &level)const {} +void UnitCell::print_stru_file(const std::string& fn, + const int& nspin, + const bool& direct, + const bool& vel, + const bool& magmom, + const bool& orb, + const bool& dpks_desc, + const int& iproc) const {} void UnitCell::check_dtau(void) {} void UnitCell::setup_cell_after_vc(std::ofstream &log) {} void UnitCell::remake_cell() {} diff --git a/source/module_cell/test/unitcell_test.cpp b/source/module_cell/test/unitcell_test.cpp index b430a943a7..fe312b2a32 100644 --- a/source/module_cell/test/unitcell_test.cpp +++ b/source/module_cell/test/unitcell_test.cpp @@ -736,6 +736,17 @@ TEST_F(UcellTest,PrintCellCif) remove("printcell.cif"); } +// Comments and suggestions on the refactor of UnitCell class +// the test of this function may relies on a ABACUS STRU parser to fully rationally proceed. +// however the parser is not easy to be ready cause the structure of STRU may need to be +// re-designed for being better-orgnized. +// based on present situation, the unittest can only be feasibly written with substr check, +// but will time and time again raise error if format change even a little bit. +// if allow user to change the precision of quantities printed out, then this unittest cannot +// cover these kind of cases. +// In summmary, there are two cents: +// 1. STRU file needed to be re-designed to be more well-organized +// 2. STRU file parser can therefore be programmed more succinctly TEST_F(UcellTest,PrintSTRU) { UcellTestPrepare utp = UcellTestLib["C1H2-Index"]; @@ -743,37 +754,105 @@ TEST_F(UcellTest,PrintSTRU) ucell = utp.SetUcellInfo(); //Cartesian type of coordinates std::string fn = "C1H2_STRU"; - int type = 1; // for Cartesian - int level = 1; - GlobalV::CALCULATION = "md"; // print velocity in STRU - ucell->print_stru_file(fn,type,level); + GlobalV::CALCULATION = "md"; // print velocity in STRU, not needed anymore after refactor of this function + + /** + * CASE: nspin1|Cartesian|no vel|no mag|no orb|no dpks_desc|rank0 + * + */ + ucell->print_stru_file(fn, 1, false, false, false, false, false, 0); std::ifstream ifs; ifs.open("C1H2_STRU"); - std::string str((std::istreambuf_iterator(ifs)),std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("C 12 C.upf upf201")); - EXPECT_THAT(str, testing::HasSubstr("H 1 H.upf upf201")); - EXPECT_THAT(str, testing::HasSubstr("Cartesian")); - EXPECT_THAT(str, testing::HasSubstr("H #label")); - EXPECT_THAT(str, testing::HasSubstr("0 #magnetism")); - EXPECT_THAT(str, testing::HasSubstr("2 #number of atoms")); - EXPECT_THAT(str, testing::HasSubstr("1.5000000000 1.5000000000 1.5000000000 m 0 0 0 v 0.1000000000 0.1000000000 0.1000000000")); - EXPECT_THAT(str, testing::HasSubstr("0.5000000000 0.5000000000 0.5000000000 m 0 0 1 v 0.1000000000 0.1000000000 0.1000000000")); + std::string str((std::istreambuf_iterator(ifs)),std::istreambuf_iterator()); + EXPECT_THAT(str, testing::HasSubstr("ATOMIC_SPECIES")); + EXPECT_THAT(str, testing::HasSubstr("C 12.0000 C.upf upf201")); + EXPECT_THAT(str, testing::HasSubstr("H 1.0000 H.upf upf201")); + EXPECT_THAT(str, testing::HasSubstr("LATTICE_CONSTANT")); + EXPECT_THAT(str, testing::HasSubstr("1.8897261255")); + EXPECT_THAT(str, testing::HasSubstr("LATTICE_VECTORS")); + EXPECT_THAT(str, testing::HasSubstr("10.0000000000 0.0000000000 0.0000000000")); + EXPECT_THAT(str, testing::HasSubstr(" 0.0000000000 10.0000000000 0.0000000000")); + EXPECT_THAT(str, testing::HasSubstr(" 0.0000000000 0.0000000000 10.0000000000")); + EXPECT_THAT(str, testing::HasSubstr("ATOMIC_POSITIONS")); + EXPECT_THAT(str, testing::HasSubstr("Cartesian")); + EXPECT_THAT(str, testing::HasSubstr("C #label")); + EXPECT_THAT(str, testing::HasSubstr("0.0000 #magnetism")); + EXPECT_THAT(str, testing::HasSubstr("1 #number of atoms")); + EXPECT_THAT(str, testing::HasSubstr(" 1.0000000000 1.0000000000 1.0000000000 m 1 1 1")); + EXPECT_THAT(str, testing::HasSubstr("H #label")); + EXPECT_THAT(str, testing::HasSubstr("0.0000 #magnetism")); + EXPECT_THAT(str, testing::HasSubstr("2 #number of atoms")); + EXPECT_THAT(str, testing::HasSubstr(" 1.5000000000 1.5000000000 1.5000000000 m 0 0 0")); + EXPECT_THAT(str, testing::HasSubstr(" 0.5000000000 0.5000000000 0.5000000000 m 0 0 1")); str.clear(); ifs.close(); remove("C1H2_STRU"); - //direct type of coordinates - type = 2; //for direct - ucell->print_stru_file(fn,type,level); + /** + * CASE: nspin2|Direct|vel|no mag|no orb|no dpks_desc|rank0 + * + */ + ucell->print_stru_file(fn, 2, true, true, false, false, false, 0); ifs.open("C1H2_STRU"); - str= {(std::istreambuf_iterator(ifs)),std::istreambuf_iterator()}; - EXPECT_THAT(str, testing::HasSubstr("C 12 C.upf upf201")); - EXPECT_THAT(str, testing::HasSubstr("H 1 H.upf upf201")); - EXPECT_THAT(str, testing::HasSubstr("Direct")); - EXPECT_THAT(str, testing::HasSubstr("H #label")); - EXPECT_THAT(str, testing::HasSubstr("0 #magnetism")); - EXPECT_THAT(str, testing::HasSubstr("2 #number of atoms")); - EXPECT_THAT(str, testing::HasSubstr("0.1500000000 0.1500000000 0.1500000000 m 0 0 0 v 0.1000000000 0.1000000000 0.1000000000")); - EXPECT_THAT(str, testing::HasSubstr("0.0500000000 0.0500000000 0.0500000000 m 0 0 1 v 0.1000000000 0.1000000000 0.1000000000")); + str = {(std::istreambuf_iterator(ifs)),std::istreambuf_iterator()}; + EXPECT_THAT(str, testing::HasSubstr("ATOMIC_SPECIES")); + EXPECT_THAT(str, testing::HasSubstr("C 12.0000 C.upf upf201")); + EXPECT_THAT(str, testing::HasSubstr("H 1.0000 H.upf upf201")); + EXPECT_THAT(str, testing::HasSubstr("LATTICE_CONSTANT")); + EXPECT_THAT(str, testing::HasSubstr("1.8897261255")); + EXPECT_THAT(str, testing::HasSubstr("LATTICE_VECTORS")); + EXPECT_THAT(str, testing::HasSubstr("10.0000000000 0.0000000000 0.0000000000")); + EXPECT_THAT(str, testing::HasSubstr(" 0.0000000000 10.0000000000 0.0000000000")); + EXPECT_THAT(str, testing::HasSubstr(" 0.0000000000 0.0000000000 10.0000000000")); + EXPECT_THAT(str, testing::HasSubstr("ATOMIC_POSITIONS")); + EXPECT_THAT(str, testing::HasSubstr("Direct")); + EXPECT_THAT(str, testing::HasSubstr("C #label")); + EXPECT_THAT(str, testing::HasSubstr("0.0000 #magnetism")); + EXPECT_THAT(str, testing::HasSubstr("1 #number of atoms")); + EXPECT_THAT(str, testing::HasSubstr(" 0.1000000000 0.1000000000 0.1000000000 m 1 1 1 v 0.1000000000 0.1000000000 0.1000000000")); + EXPECT_THAT(str, testing::HasSubstr("H #label")); + EXPECT_THAT(str, testing::HasSubstr("0.0000 #magnetism")); + EXPECT_THAT(str, testing::HasSubstr("2 #number of atoms")); + EXPECT_THAT(str, testing::HasSubstr(" 0.1500000000 0.1500000000 0.1500000000 m 0 0 0 v 0.1000000000 0.1000000000 0.1000000000")); + EXPECT_THAT(str, testing::HasSubstr(" 0.0500000000 0.0500000000 0.0500000000 m 0 0 1 v 0.1000000000 0.1000000000 0.1000000000")); + str.clear(); + ifs.close(); + remove("C1H2_STRU"); + /** + * CASE: nspin2|Direct|no vel|mag|orb|dpks_desc|rank0 + * + */ + ucell->descriptor_file = "__unittest_numerical_descriptor__"; + ucell->orbital_fn[0] = "__unittest_orbital_fn_0__"; + ucell->orbital_fn[1] = "__unittest_orbital_fn_1__"; + ucell->atom_mulliken = {{-1, 0.5}, {-1, 0.4}, {-1, 0.3}}; // first index is iat, the second is components, starts seems from 1 + ucell->print_stru_file(fn, 2, true, false, true, true, true, 0); + ifs.open("C1H2_STRU"); + str = {(std::istreambuf_iterator(ifs)),std::istreambuf_iterator()}; + EXPECT_THAT(str, testing::HasSubstr("ATOMIC_SPECIES")); + EXPECT_THAT(str, testing::HasSubstr("C 12.0000 C.upf upf201")); + EXPECT_THAT(str, testing::HasSubstr("H 1.0000 H.upf upf201")); + EXPECT_THAT(str, testing::HasSubstr("NUMERICAL_ORBITAL")); + EXPECT_THAT(str, testing::HasSubstr("__unittest_orbital_fn_0__")); + EXPECT_THAT(str, testing::HasSubstr("__unittest_orbital_fn_1__")); + EXPECT_THAT(str, testing::HasSubstr("NUMERICAL_DESCRIPTOR")); + EXPECT_THAT(str, testing::HasSubstr("__unittest_numerical_descriptor__")); + EXPECT_THAT(str, testing::HasSubstr("LATTICE_CONSTANT")); + EXPECT_THAT(str, testing::HasSubstr("1.8897261255")); + EXPECT_THAT(str, testing::HasSubstr("LATTICE_VECTORS")); + EXPECT_THAT(str, testing::HasSubstr("10.0000000000 0.0000000000 0.0000000000")); + EXPECT_THAT(str, testing::HasSubstr(" 0.0000000000 10.0000000000 0.0000000000")); + EXPECT_THAT(str, testing::HasSubstr(" 0.0000000000 0.0000000000 10.0000000000")); + EXPECT_THAT(str, testing::HasSubstr("ATOMIC_POSITIONS")); + EXPECT_THAT(str, testing::HasSubstr("Direct")); + EXPECT_THAT(str, testing::HasSubstr("C #label")); + EXPECT_THAT(str, testing::HasSubstr("0.0000 #magnetism")); + EXPECT_THAT(str, testing::HasSubstr("1 #number of atoms")); + EXPECT_THAT(str, testing::HasSubstr(" 0.1000000000 0.1000000000 0.1000000000 m 1 1 1 mag 0.5000")); + EXPECT_THAT(str, testing::HasSubstr("H #label")); + EXPECT_THAT(str, testing::HasSubstr("0.0000 #magnetism")); + EXPECT_THAT(str, testing::HasSubstr("2 #number of atoms")); + EXPECT_THAT(str, testing::HasSubstr(" 0.1500000000 0.1500000000 0.1500000000 m 0 0 0 mag 0.4000")); + EXPECT_THAT(str, testing::HasSubstr(" 0.0500000000 0.0500000000 0.0500000000 m 0 0 1 mag 0.3000")); ifs.close(); remove("C1H2_STRU"); } @@ -789,9 +868,9 @@ TEST_F(UcellTest,PrintTauDirect) GlobalV::ofs_running.close(); std::ifstream ifs; ifs.open("print_tau_direct"); - std::string str((std::istreambuf_iterator(ifs)),std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("DIRECT COORDINATES")); - EXPECT_THAT(str, testing::HasSubstr("taud_C1 0.1000000000 0.1000000000 0.1000000000")); + std::string str((std::istreambuf_iterator(ifs)),std::istreambuf_iterator()); + EXPECT_THAT(str, testing::HasSubstr("DIRECT COORDINATES")); + EXPECT_THAT(str, testing::HasSubstr(" C1 0.1000000000 0.1000000000 0.1000000000")); ifs.close(); remove("print_tau_direct"); } @@ -809,7 +888,7 @@ TEST_F(UcellTest,PrintTauCartesian) ifs.open("print_tau_Cartesian"); std::string str((std::istreambuf_iterator(ifs)),std::istreambuf_iterator()); EXPECT_THAT(str, testing::HasSubstr("CARTESIAN COORDINATES")); - EXPECT_THAT(str, testing::HasSubstr("tauc_C1 1 1 1")); + EXPECT_THAT(str, testing::HasSubstr(" C1 1.0000000000 1.0000000000 1.0000000000")); ifs.close(); remove("print_tau_Cartesian"); } diff --git a/source/module_cell/unitcell.h b/source/module_cell/unitcell.h index 1d1e520da9..e7f45d5708 100644 --- a/source/module_cell/unitcell.h +++ b/source/module_cell/unitcell.h @@ -249,7 +249,27 @@ class UnitCell void read_pseudo(std::ofstream &ofs); int find_type(const std::string &label); void print_tau(void)const; - void print_stru_file(const std::string &fn, const int &type=1, const int &level=0)const; // mohan add 2011-03-22 + /** + * @brief UnitCell class is too heavy, this function would be moved elsewhere. Print STRU file respect to given setting + * + * @param fn STRU file name + * @param nspin GlobalV::NSPIN feed in + * @param direct true for direct coords, false for cartesian coords + * @param vol true for printing velocities + * @param magmom true for printing Mulliken population analysis produced magmom + * @param orb true for printing NUMERICAL_ORBITAL section + * @param dpks_desc true for printing NUMERICAL_DESCRIPTOR section + * @param iproc GlobalV::MY_RANK feed in + */ + void print_stru_file(const std::string& fn, + const int& nspin = 1, + const bool& direct = false, + const bool& vel = false, + const bool& magmom = false, + const bool& orb = false, + const bool& dpks_desc = false, + const int& iproc = 0 + ) const; void check_dtau(void); void setup_cell_after_vc(std::ofstream &log); //LiuXh add 20180515 diff --git a/source/module_elecstate/elecstate_print.cpp b/source/module_elecstate/elecstate_print.cpp index d762f17826..b57c5f2712 100644 --- a/source/module_elecstate/elecstate_print.cpp +++ b/source/module_elecstate/elecstate_print.cpp @@ -177,7 +177,6 @@ void ElecState::print_etot(const bool converged, std::vector titles; std::vector energies_Ry; std::vector energies_eV; - context.set_context({"title", "energy", "energy"}); if (printe > 0 && ((iter + 1) % printe == 0 || converged || iter == GlobalV::SCF_NMAX)) { int n_order = std::max(0, Occupy::gaussian_type); @@ -249,14 +248,12 @@ void ElecState::print_etot(const bool converged, titles.push_back("E_bandgap_dw"); energies_Ry.push_back(this->bandgap_dw); } } - for (int i = 0; i < titles.size(); ++i) - { - energies_eV.push_back(energies_Ry[i] * ModuleBase::Ry_to_eV); - } - context.enable_title(); - context << "Energy" << titles << "Rydberg" << energies_Ry << "eV" << energies_eV; - context.center_title(); - GlobalV::ofs_running << context.str() << std::endl; + energies_eV.resize(energies_Ry.size()); + std::transform(energies_Ry.begin(), energies_Ry.end(), energies_eV.begin(), [](double ener) { return ener * ModuleBase::Ry_to_eV; }); + FmtTable table({"Energy", "Rydberg", "eV"}, + titles.size(), {"%-14s", "%20.10f", "%20.10f"}, {FmtTable::Align::LEFT, FmtTable::Align::CENTER}); + table << titles << energies_Ry << energies_eV; + GlobalV::ofs_running << table.str() << std::endl; if (iter_in == 1) // pengfei Li added 2015-1-31 { this->f_en.etot_old = this->f_en.etot; diff --git a/source/module_esolver/esolver_of_tool.cpp b/source/module_esolver/esolver_of_tool.cpp index 1db9334cc7..f239b9b44f 100644 --- a/source/module_esolver/esolver_of_tool.cpp +++ b/source/module_esolver/esolver_of_tool.cpp @@ -417,7 +417,6 @@ void ESolver_OF::print_info() std::vector titles; std::vector energies_Ry; std::vector energies_eV; - context.set_context({"title", "energy", "energy"}); if (INPUT.printe > 0 && ((this->iter_ + 1) % INPUT.printe == 0 || this->conv_ || this->iter_ == GlobalV::SCF_NMAX)) { titles.push_back("E_Total"); @@ -500,13 +499,11 @@ void ESolver_OF::print_info() titles.push_back("E_Fermi"); energies_Ry.push_back(this->mu_[0]); } - for (int i = 0; i < titles.size(); ++i) - { - energies_eV.push_back(energies_Ry[i] * ModuleBase::Ry_to_eV); - } - context.enable_title(); - context << "Energy" << titles << "Rydberg" << energies_Ry << "eV" << energies_eV; - context.center_title(); - GlobalV::ofs_running << context.str() << std::endl; + energies_eV.resize(energies_Ry.size()); + std::transform(energies_Ry.begin(), energies_Ry.end(), energies_eV.begin(), [](double energy) { return energy * ModuleBase::Ry_to_eV; }); + FmtTable table({"Energy", "Rydberg", "eV"}, + titles.size(), {"%20s", "%20.12f", "%20.12f"}); + table << titles << energies_Ry << energies_eV; + GlobalV::ofs_running << table.str() << std::endl; } } // namespace ModuleESolver diff --git a/source/module_hamilt_general/module_xc/test/CMakeLists.txt b/source/module_hamilt_general/module_xc/test/CMakeLists.txt index ee263a6d5c..217a74e327 100644 --- a/source/module_hamilt_general/module_xc/test/CMakeLists.txt +++ b/source/module_hamilt_general/module_xc/test/CMakeLists.txt @@ -291,7 +291,7 @@ AddTest( AddTest( TARGET XCTest_VXC - LIBS MPI::MPI_CXX Libxc::xc ${math_libs} psi device container formatter + LIBS MPI::MPI_CXX Libxc::xc ${math_libs} psi device container SOURCES test_xc5.cpp ../xc_functional_gradcorr.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp ../xc_functional_wrapper_tauxc.cpp @@ -307,7 +307,7 @@ AddTest( AddTest( TARGET XCTest_VXC_Libxc - LIBS MPI::MPI_CXX Libxc::xc ${math_libs} psi device container formatter + LIBS MPI::MPI_CXX Libxc::xc ${math_libs} psi device container SOURCES test_xc5.cpp ../xc_functional_gradcorr.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp ../xc_functional_wrapper_tauxc.cpp @@ -324,7 +324,7 @@ AddTest( AddTest( TARGET XCTest_VXC_meta - LIBS MPI::MPI_CXX Libxc::xc ${math_libs} psi device container formatter + LIBS MPI::MPI_CXX Libxc::xc ${math_libs} psi device container SOURCES test_xc5.cpp ../xc_functional_gradcorr.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp ../xc_functional_wrapper_tauxc.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp b/source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp index 33ec15c563..7f5691e57c 100644 --- a/source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp @@ -1,7 +1,7 @@ #include "basic_funcs.h" #include -#include "module_base/formatter_fmt.h" +#include "module_base/formatter.h" double maxval_abs_2d(const std::vector>& array) { @@ -138,24 +138,10 @@ void print_2d(std::string info, const std::vector> & { ofs << info << std::endl; int iat = 0; - formatter::Fmt fmt; - fmt.set_width(20); - fmt.set_precision(10); - fmt.set_fillChar(' '); - fmt.set_fixed(false); - fmt.set_right(true); - fmt.set_error(false); - for (const auto &row : array) { iat += 1; - if (nspin == 2) - { - ofs << "ATOM " << std::left << std::setw(6) << iat << fmt.format(row.z) << std::endl; - } - else if (nspin == 4) - { - ofs << "ATOM " << std::left << std::setw(6) << iat << fmt.format(row.x) << fmt.format(row.y) << fmt.format(row.z) << std::endl; - } + if (nspin == 2) ofs << FmtCore::format("ATOM %6d %20.10f\n", iat, row.z); + else if (nspin == 4) ofs << FmtCore::format("ATOM %6d %20.10f %20.10f %20.10f\n", iat, row.x, row.y, row.z); } } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp index e2c73335c3..b869a37570 100644 --- a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp @@ -1,5 +1,5 @@ #include "spin_constrain.h" -#include "module_base/formatter_fmt.h" +#include "module_base/formatter.h" #include @@ -542,23 +542,16 @@ void SpinConstrain::print_Mi(bool print) int nat = this->get_nat(); if (print) { - formatter::Fmt fmt; - fmt.set_width(20); - fmt.set_precision(10); - fmt.set_fillChar(' '); - fmt.set_fixed(false); - fmt.set_right(true); - fmt.set_error(false); std::cout << "Total Magnetism (uB): " << std::endl; for (int iat = 0; iat < nat; ++iat) { if (this->nspin_ == 2) { - std::cout << "ATOM " << std::left << std::setw(6) << iat << fmt.format(Mi_[iat].z) << std::endl; + std::cout << FmtCore::format("ATOM %6d %20.10f\n", iat, Mi_[iat].z); } else if (this->nspin_ ==4) { - std::cout << "ATOM " << std::left << std::setw(6) << iat << fmt.format(Mi_[iat].x) << fmt.format(Mi_[iat].y) << fmt.format(Mi_[iat].z) << std::endl; + std::cout << FmtCore::format("ATOM %6d %20.10f %20.10f %20.10f\n", iat, Mi_[iat].x, Mi_[iat].y, Mi_[iat].z); } } } @@ -570,23 +563,16 @@ void SpinConstrain::print_Mag_Force() { this->check_atomCounts(); int nat = this->get_nat(); - formatter::Fmt fmt; - fmt.set_width(20); - fmt.set_precision(10); - fmt.set_fillChar(' '); - fmt.set_fixed(false); - fmt.set_right(true); - fmt.set_error(false); std::cout << "Final optimal lambda (Ry/uB): " << std::endl; for (int iat = 0; iat < nat; ++iat) { if (this->nspin_ == 2) { - std::cout << "ATOM " << std::left << std::setw(6) << iat << fmt.format(lambda_[iat].z) << std::endl; + std::cout << FmtCore::format("ATOM %6d %20.10f\n", iat, lambda_[iat].z); } else if (this->nspin_ ==4) { - std::cout << "ATOM " << std::left << std::setw(6) << iat << fmt.format(lambda_[iat].x) << fmt.format(lambda_[iat].y) << fmt.format(lambda_[iat].z) << std::endl; + std::cout << FmtCore::format("ATOM %6d %20.10f %20.10f %20.10f\n", iat, lambda_[iat].x, lambda_[iat].y, lambda_[iat].z); } } std::cout << "Magnetic force (Ry/uB): " << std::endl; @@ -594,11 +580,11 @@ void SpinConstrain::print_Mag_Force() { if (this->nspin_ == 2) { - std::cout << "ATOM " << std::left << std::setw(6) << iat << fmt.format(-lambda_[iat].z) << std::endl; + std::cout << FmtCore::format("ATOM %6d %20.10f\n", iat, -lambda_[iat].z); } else if (this->nspin_ ==4) { - std::cout << "ATOM " << std::left << std::setw(6) << iat << fmt.format(-lambda_[iat].x) << fmt.format(-lambda_[iat].y) << fmt.format(-lambda_[iat].z) << std::endl; + std::cout << FmtCore::format("ATOM %6d %20.10f %20.10f %20.10f\n", iat, -lambda_[iat].x, -lambda_[iat].y, -lambda_[iat].z); } } } diff --git a/source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp index f3d61ee85d..cf2e776e4e 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp @@ -181,14 +181,14 @@ TEST_F(BasicFuncsTest, Prin2d) print_2d(info, array, 4); output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output,testing::HasSubstr("initial spin")); - EXPECT_THAT(output,testing::HasSubstr("ATOM 1 1.0000000000e+00 2.0000000000e+00 3.0000000000e+00")); - EXPECT_THAT(output,testing::HasSubstr("ATOM 2 4.0000000000e+00 5.0000000000e+00 6.0000000000e+00")); - EXPECT_THAT(output,testing::HasSubstr("ATOM 3 7.0000000000e+00 8.0000000000e+00 9.0000000000e+00")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 1 1.0000000000 2.0000000000 3.0000000000")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 2 4.0000000000 5.0000000000 6.0000000000")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 3 7.0000000000 8.0000000000 9.0000000000")); testing::internal::CaptureStdout(); print_2d(info, array, 2); output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output,testing::HasSubstr("initial spin")); - EXPECT_THAT(output,testing::HasSubstr("ATOM 1 3.0000000000e+00")); - EXPECT_THAT(output,testing::HasSubstr("ATOM 2 6.0000000000e+00")); - EXPECT_THAT(output,testing::HasSubstr("ATOM 3 9.0000000000e+00")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 1 3.0000000000")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 2 6.0000000000")); + EXPECT_THAT(output,testing::HasSubstr("ATOM 3 9.0000000000")); } \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_deltaspin/test/cal_mw_helper_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/cal_mw_helper_test.cpp index 4c8bb14dac..7b3259115b 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/cal_mw_helper_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/cal_mw_helper_test.cpp @@ -67,7 +67,7 @@ TEST_F(SpinConstrainTest, CalculateMW) sc.print_Mi(true); std::string output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("Total Magnetism (uB):")); - EXPECT_THAT(output, testing::HasSubstr("ATOM 0 2.0000000000e+00 3.0000000000e+00 4.0000000000e+00")); + EXPECT_THAT(output, testing::HasSubstr("ATOM 0 2.0000000000 3.0000000000 4.0000000000")); } TEST_F(SpinConstrainTest, CollectMW) @@ -143,7 +143,7 @@ TEST_F(SpinConstrainTest, CalculateMWS2) sc.print_Mi(true); std::string output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("Total Magnetism (uB):")); - EXPECT_THAT(output, testing::HasSubstr("ATOM 0 -1.0000000000e+00")); + EXPECT_THAT(output, testing::HasSubstr("ATOM 0 -1.0000000000")); } TEST_F(SpinConstrainTest, CollectMWS2) diff --git a/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp index a7183263fe..3673c14a0f 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp @@ -43,12 +43,12 @@ TEST_F(SpinConstrainTest, PrintTermination) sc.print_Mag_Force(); std::string output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("Inner optimization for lambda ends.")); - EXPECT_THAT(output, testing::HasSubstr("ATOM 1 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00")); - EXPECT_THAT(output, testing::HasSubstr("ATOM 1 1.0000000000e+00 2.0000000000e+00 3.0000000000e+00")); + EXPECT_THAT(output, testing::HasSubstr("ATOM 1 0.0000000000 0.0000000000 0.0000000000")); + EXPECT_THAT(output, testing::HasSubstr("ATOM 1 1.0000000000 2.0000000000 3.0000000000")); EXPECT_THAT(output, testing::HasSubstr("Final optimal lambda (Ry/uB):")); - EXPECT_THAT(output, testing::HasSubstr("ATOM 1 1.0000000000e+00 2.0000000000e+00 3.0000000000e+00")); + EXPECT_THAT(output, testing::HasSubstr("ATOM 1 1.0000000000 2.0000000000 3.0000000000")); EXPECT_THAT(output, testing::HasSubstr("Magnetic force (Ry/uB):")); - EXPECT_THAT(output, testing::HasSubstr("ATOM 0 -1.0000000000e+00 -2.0000000000e+00 -3.0000000000e+00")); + EXPECT_THAT(output, testing::HasSubstr("ATOM 0 -1.0000000000 -2.0000000000 -3.0000000000")); } TEST_F(SpinConstrainTest, CheckRmsStop) diff --git a/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp index cd1f7c2956..ad4ac9c961 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp @@ -399,11 +399,11 @@ TYPED_TEST(SpinConstrainTest, PrintMi) this->sc.print_Mi(true); std::string output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("Total Magnetism (uB):")); - EXPECT_THAT(output, testing::HasSubstr("ATOM 0 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00")); + EXPECT_THAT(output, testing::HasSubstr("ATOM 0 0.0000000000 0.0000000000 0.0000000000")); this->sc.set_nspin(2); testing::internal::CaptureStdout(); this->sc.print_Mi(true); output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("Total Magnetism (uB):")); - EXPECT_THAT(output, testing::HasSubstr("ATOM 0 0.0000000000e+00")); + EXPECT_THAT(output, testing::HasSubstr("ATOM 0 0.0000000000")); } \ No newline at end of file diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt index 3adf260d44..9e6aafc2e6 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt +++ b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt @@ -5,7 +5,7 @@ remove_definitions(-D__EXX) AddTest( TARGET pwdft_soc - LIBS ${math_libs} formatter + LIBS ${math_libs} SOURCES soc_test.cpp ../soc.cpp ../../../module_base/global_variable.cpp ../../../module_base/global_function.cpp diff --git a/source/module_io/nscf_band.cpp b/source/module_io/nscf_band.cpp index 347a4b7ba1..f328e5bb3f 100644 --- a/source/module_io/nscf_band.cpp +++ b/source/module_io/nscf_band.cpp @@ -3,124 +3,122 @@ #include "module_base/global_variable.h" #include "module_base/timer.h" #include "module_base/tool_title.h" -#include "module_base/formatter_physfmt.h" +#include "module_base/formatter.h" void ModuleIO::nscf_band( - const int &is, - const std::string &out_band_dir, - const int &nband, - const double &fermie, - const int &precision, - const ModuleBase::matrix& ekb, - const K_Vectors& kv, - const Parallel_Kpoints* Pkpoints) + const int &is, + const std::string &out_band_dir, + const int &nband, + const double &fermie, + const int &precision, + const ModuleBase::matrix& ekb, + const K_Vectors& kv, + const Parallel_Kpoints* Pkpoints) { - ModuleBase::TITLE("ModuleIO","nscf_band"); - ModuleBase::timer::tick("ModuleIO", "nscf_band"); - // number of k points without spin; nspin = 1,2, nkstot = nkstot_np * nspin; - // nspin = 4, nkstot = nkstot_np - const int nkstot_np = Pkpoints->nkstot_np; - const int nks_np = Pkpoints->nks_np; + ModuleBase::TITLE("ModuleIO","nscf_band"); + ModuleBase::timer::tick("ModuleIO", "nscf_band"); + // number of k points without spin; nspin = 1,2, nkstot = nkstot_np * nspin; + // nspin = 4, nkstot = nkstot_np + const int nkstot_np = Pkpoints->nkstot_np; + const int nks_np = Pkpoints->nks_np; #ifdef __MPI - if(GlobalV::MY_RANK==0) - { - std::ofstream ofs(out_band_dir.c_str());//make the file clear!! - ofs.close(); - } - MPI_Barrier(MPI_COMM_WORLD); - std::vector klength; - klength.resize(nkstot_np); - klength[0] = 0.0; - std::vector> kvec_c_global; - Pkpoints->gatherkvec(kv.kvec_c, kvec_c_global); - for(int ik=0; ik0) - { - auto delta=kvec_c_global[ik]-kvec_c_global[ik-1]; - klength[ik] = klength[ik-1]; - klength[ik] += (kv.kl_segids[ik] == kv.kl_segids[ik-1]) ? delta.norm() : 0.0; - } - /* first find if present kpoint in present pool */ - if ( GlobalV::MY_POOL == Pkpoints->whichpool[ik] ) - { - /* then get the local kpoint index, which starts definitly from 0 */ - const int ik_now = ik - Pkpoints->startk_pool[GlobalV::MY_POOL]; - /* if present kpoint corresponds the spin of the present one */ - assert( kv.isk[ik_now+is*nks_np] == is ); - if ( GlobalV::RANK_IN_POOL == 0) - { - formatter::PhysicalFmt physfmt; // create a physical formatter temporarily - std::ofstream ofs(out_band_dir.c_str(), std::ios::app); - physfmt.adjust_formatter_flexible(4, 0, false); // for integer - ofs << physfmt.get_p_formatter()->format(ik+1); - physfmt.adjust_formatter_flexible(precision, 4.0/double(precision), false); // for decimal - ofs << physfmt.get_p_formatter()->format(klength[ik]); - for(int ib = 0; ib < nband; ib++) - { - ofs << physfmt.get_p_formatter()->format((ekb(ik_now+is*nks_np, ib)-fermie) * ModuleBase::Ry_to_eV); - } - ofs << std::endl; - ofs.close(); - } - } - MPI_Barrier(MPI_COMM_WORLD); - } - - // old version - /* - for(int ip=0;ip klength; + klength.resize(nkstot_np); + klength[0] = 0.0; + std::vector> kvec_c_global; + Pkpoints->gatherkvec(kv.kvec_c, kvec_c_global); + for(int ik=0; ik0) + { + auto delta=kvec_c_global[ik]-kvec_c_global[ik-1]; + klength[ik] = klength[ik-1]; + klength[ik] += (kv.kl_segids[ik] == kv.kl_segids[ik-1]) ? delta.norm() : 0.0; + } + /* first find if present kpoint in present pool */ + if ( GlobalV::MY_POOL == Pkpoints->whichpool[ik] ) + { + /* then get the local kpoint index, which starts definitly from 0 */ + const int ik_now = ik - Pkpoints->startk_pool[GlobalV::MY_POOL]; + /* if present kpoint corresponds the spin of the present one */ + assert( kv.isk[ik_now+is*nks_np] == is ); + if ( GlobalV::RANK_IN_POOL == 0) + { + std::ofstream ofs(out_band_dir.c_str(), std::ios::app); + ofs << FmtCore::format("%4d", ik+1); + int width = precision + 4; + std::string fmtstr = " %." + std::to_string(precision) + "f"; + ofs << FmtCore::format(fmtstr.c_str(), klength[ik]); + for(int ib = 0; ib < nband; ib++) + { + ofs << FmtCore::format(fmtstr.c_str(), (ekb(ik_now+is*nks_np, ib)-fermie) * ModuleBase::Ry_to_eV); + } + ofs << std::endl; + ofs.close(); + } + } + MPI_Barrier(MPI_COMM_WORLD); + } + + // old version + /* + for(int ip=0;ip force_y; std::vector force_z; std::string table; - context.set_context({"short_title", "force", "force", "force"}); + std::vector titles({name, "", "", ""}); int iat = 0; for (int it = 0; it < cell.ntype; it++) { @@ -66,16 +66,11 @@ void print_force(std::ofstream& ofs_running, } } - context.enable_title(); - context << name.c_str() << atom_label << "" << force_x << "" << force_y << "" << force_z; - context.center_title(); - table = context.str(); + FmtTable fmt(titles, atom_label.size(), {"%10s", "%20.10f", "%20.10f", "%20.10f"}); + fmt << atom_label << force_x << force_y << force_z; + table = fmt.str(); ofs_running << table << std::endl; - if (GlobalV::TEST_FORCE) - { - std::cout << table << std::endl; - } - return; + if (GlobalV::TEST_FORCE) std::cout << table << std::endl; } void print_stress(const std::string& name, const ModuleBase::matrix& scs, const bool screen, const bool ry) @@ -95,12 +90,11 @@ void print_stress(const std::string& name, const ModuleBase::matrix& scs, const unit = " KBAR"; unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8; } - std::vector stress_x; std::vector stress_y; std::vector stress_z; std::string table; - context.set_context({"double_w20_f10", "double_w20_f10", "double_w20_f10"}); + std::vector titles({title, "", ""}); for (int i = 0; i < 3; i++) { double sx = scs(i, 0) * unit_transform; @@ -113,11 +107,10 @@ void print_stress(const std::string& name, const ModuleBase::matrix& scs, const double pressure = (scs(0, 0) + scs(1, 1) + scs(2, 2)) / 3.0 * unit_transform; - context.enable_title(); - context << title.c_str() << stress_x << " " << stress_y << " " << stress_z; - context.center_title(); - table = context.str(); - GlobalV::ofs_running << table << std::endl; + FmtTable fmt(titles, 3, {"%20.10f", "%20.10f", "%20.10f"}); + fmt << stress_x << stress_y << stress_z; + table = fmt.str(); + GlobalV::ofs_running << table; if (name == "TOTAL-STRESS") { GlobalV::ofs_running << " TOTAL-PRESSURE: " << std::fixed << std::setprecision(6) << pressure << unit @@ -126,7 +119,7 @@ void print_stress(const std::string& name, const ModuleBase::matrix& scs, const } if (screen) { - std::cout << table << std::endl; + std::cout << table; if (name == "TOTAL-STRESS") { std::cout << " TOTAL-PRESSURE: " << std::fixed << std::setprecision(6) << pressure << unit << std::endl diff --git a/source/module_io/test/outputlog_test.cpp b/source/module_io/test/outputlog_test.cpp index 3973719b40..903e6be9b7 100644 --- a/source/module_io/test/outputlog_test.cpp +++ b/source/module_io/test/outputlog_test.cpp @@ -189,10 +189,10 @@ TEST(PrintForce, PrintForce) testing::HasSubstr("---------------------------------------------------------------------------")); getline(ifs, output_str); EXPECT_THAT(output_str, - testing::HasSubstr("Al1 25.7110532015 51.4221064030 77.1331596044")); + testing::HasSubstr("Al1 25.7110532015 51.4221064030 77.1331596044")); getline(ifs, output_str); EXPECT_THAT(output_str, - testing::HasSubstr("Al2 0.0000000000 0.0000000000 0.0000000000")); + testing::HasSubstr("Al2 0.0000000000 0.0000000000 0.0000000000")); getline(ifs, output_str); EXPECT_THAT(output_str, testing::HasSubstr("---------------------------------------------------------------------------")); diff --git a/source/module_io/test_serial/nscf_band_test.cpp b/source/module_io/test_serial/nscf_band_test.cpp index b55bc586ff..a210ddfdc6 100644 --- a/source/module_io/test_serial/nscf_band_test.cpp +++ b/source/module_io/test_serial/nscf_band_test.cpp @@ -98,6 +98,6 @@ TEST_F(BandTest, nscf_band) std::ifstream ifs(out_band_dir); std::string str((std::istreambuf_iterator(ifs)),std::istreambuf_iterator()); ASSERT_TRUE(ifs.is_open()); - EXPECT_THAT(str, testing::HasSubstr("1 0.00000000 -27.21139600 -13.60569800 0.00000000")); + EXPECT_THAT(str, testing::HasSubstr(" 1 0.00000000 -27.21139600 -13.60569800 0.00000000")); ifs.close(); } diff --git a/source/module_io/write_HS.hpp b/source/module_io/write_HS.hpp index d6845114e4..54bab67ff3 100644 --- a/source/module_io/write_HS.hpp +++ b/source/module_io/write_HS.hpp @@ -4,8 +4,6 @@ #include "module_base/timer.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_base/formatter_physfmt.h" - /* void ModuleIO::save_HS_ccf(const int &iter, const int &Hnnz, const int *colptr_H, const int *rowind_H, const double *nzval_H, const double *nzval_S, bool bit) @@ -102,9 +100,6 @@ void ModuleIO::save_mat(const int istep, ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Dimension of " + label + " : ", dim); std::stringstream ss; - - formatter::PhysicalFmt physfmt; - physfmt.adjust_formatter_flexible(precision, -1, true); if (bit)ss << GlobalV::global_out_dir << file_name + "-" + label + "-bit"; else { @@ -187,6 +182,7 @@ void ModuleIO::save_mat(const int istep, else { std::ofstream g; + g << std::setprecision(precision); #ifdef __MPI if (drank == 0) { @@ -230,7 +226,7 @@ void ModuleIO::save_mat(const int istep, if (drank == 0) { - for (int j = (tri ? i : 0); j < dim; j++) g << " " << physfmt.get_p_formatter()->format(line[tri ? j - i : j]); + for (int j = (tri ? i : 0); j < dim; j++) g << " " << line[tri ? j - i : j]; g << std::endl; } delete[] line; @@ -245,12 +241,12 @@ void ModuleIO::save_mat(const int istep, std::ofstream g(ss.str().c_str()); g << dim; - + g << std::setprecision(precision); for (int i = 0; i < dim; i++) { for (int j = (tri ? i : 0); j < dim; j++) { - g << " " << physfmt.get_p_formatter()->format(mat[i * dim + j]); + g << " " << mat[i * dim + j]; } g << std::endl; } diff --git a/source/module_md/run_md.cpp b/source/module_md/run_md.cpp index 95e8d23d5d..fdc6970ba3 100644 --- a/source/module_md/run_md.cpp +++ b/source/module_md/run_md.cpp @@ -99,7 +99,22 @@ void md_line(UnitCell& unit_in, ModuleESolver::ESolver* p_esolver, MD_para& md_p unit_in.update_vel(mdrun->vel); std::stringstream file; file << GlobalV::global_stru_dir << "STRU_MD_" << mdrun->step_ + mdrun->step_rst_; - unit_in.print_stru_file(file.str(), 1, 1); + // changelog 20240509 + // because I move out the dependence on GlobalV from UnitCell::print_stru_file + // so its parameter is calculated here + bool need_orb = GlobalV::BASIS_TYPE=="pw"; + need_orb = need_orb && GlobalV::psi_initializer; + need_orb = need_orb && GlobalV::init_wfc.substr(0, 3)=="nao"; + need_orb = need_orb || GlobalV::BASIS_TYPE=="lcao"; + need_orb = need_orb || GlobalV::BASIS_TYPE=="lcao_in_pw"; + unit_in.print_stru_file(file.str(), + GlobalV::NSPIN, + false, // Cartesian coordinates + GlobalV::CALCULATION == "md", + GlobalV::out_mul, + need_orb, + GlobalV::deepks_setorb, + GlobalV::MY_RANK); mdrun->write_restart(GlobalV::global_out_dir); } diff --git a/source/module_md/test/CMakeLists.txt b/source/module_md/test/CMakeLists.txt index 6797bf63b5..0500b648f2 100644 --- a/source/module_md/test/CMakeLists.txt +++ b/source/module_md/test/CMakeLists.txt @@ -49,21 +49,21 @@ list(APPEND depend_files AddTest( TARGET md_LJ_pot - LIBS ${math_libs} psi device formatter + LIBS ${math_libs} psi device SOURCES lj_pot_test.cpp ${depend_files} ) AddTest( TARGET md_func - LIBS ${math_libs} psi device formatter + LIBS ${math_libs} psi device SOURCES md_func_test.cpp ${depend_files} ) AddTest( TARGET md_fire - LIBS ${math_libs} psi device formatter + LIBS ${math_libs} psi device SOURCES fire_test.cpp ../md_base.cpp ../fire.cpp @@ -72,7 +72,7 @@ AddTest( AddTest( TARGET md_verlet - LIBS ${math_libs} psi device formatter + LIBS ${math_libs} psi device SOURCES verlet_test.cpp ../md_base.cpp ../verlet.cpp @@ -81,7 +81,7 @@ AddTest( AddTest( TARGET md_nhc - LIBS ${math_libs} psi device formatter + LIBS ${math_libs} psi device SOURCES nhchain_test.cpp ../md_base.cpp ../nhchain.cpp @@ -90,7 +90,7 @@ AddTest( AddTest( TARGET md_msst - LIBS ${math_libs} psi device formatter + LIBS ${math_libs} psi device SOURCES msst_test.cpp ../md_base.cpp ../msst.cpp @@ -99,7 +99,7 @@ AddTest( AddTest( TARGET md_lgv - LIBS ${math_libs} psi device formatter + LIBS ${math_libs} psi device SOURCES langevin_test.cpp ../md_base.cpp ../langevin.cpp diff --git a/source/module_relax/relax_driver.cpp b/source/module_relax/relax_driver.cpp index 42e9604ead..1fc5c8ebc0 100644 --- a/source/module_relax/relax_driver.cpp +++ b/source/module_relax/relax_driver.cpp @@ -92,15 +92,25 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolve stress_step); // pengfei Li 2018-05-14 } // print structure + // changelog 20240509 + // because I move out the dependence on GlobalV from UnitCell::print_stru_file + // so its parameter is calculated here + bool need_orb = GlobalV::BASIS_TYPE=="pw"; + need_orb = need_orb && GlobalV::psi_initializer; + need_orb = need_orb && GlobalV::init_wfc.substr(0, 3)=="nao"; + need_orb = need_orb || GlobalV::BASIS_TYPE=="lcao"; + need_orb = need_orb || GlobalV::BASIS_TYPE=="lcao_in_pw"; std::stringstream ss, ss1; ss << GlobalV::global_out_dir << "STRU_ION_D"; - GlobalC::ucell.print_stru_file(ss.str(), 2, 0); + GlobalC::ucell.print_stru_file(ss.str(), GlobalV::NSPIN, true, GlobalV::CALCULATION == "md", + GlobalV::out_mul, need_orb, GlobalV::deepks_setorb, GlobalV::MY_RANK); if (Ions_Move_Basic::out_stru) { ss1 << GlobalV::global_out_dir << "STRU_ION"; ss1 << istep << "_D"; - GlobalC::ucell.print_stru_file(ss1.str(), 2, 0); + GlobalC::ucell.print_stru_file(ss.str(), GlobalV::NSPIN, true, GlobalV::CALCULATION == "md", + GlobalV::out_mul, need_orb, GlobalV::deepks_setorb, GlobalV::MY_RANK); GlobalC::ucell.print_cell_cif("STRU_NOW.cif"); } diff --git a/source/module_relax/relax_new/test/CMakeLists.txt b/source/module_relax/relax_new/test/CMakeLists.txt index 446d868f21..cf6b4af67d 100644 --- a/source/module_relax/relax_new/test/CMakeLists.txt +++ b/source/module_relax/relax_new/test/CMakeLists.txt @@ -8,7 +8,6 @@ install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) AddTest( TARGET relax_new_line_search - LIBS formatter SOURCES line_search_test.cpp ../line_search.cpp ../../../module_base/global_variable.cpp ../../../module_base/global_file.cpp ../../../module_base/global_function.cpp ../../../module_base/memory.cpp ../../../module_base/timer.cpp ../../../module_base/tool_quit.cpp ) @@ -18,5 +17,5 @@ AddTest( ../../../module_base/matrix3.cpp ../../../module_base/intarray.cpp ../../../module_base/tool_title.cpp ../../../module_io/input.cpp ../../../module_base/global_function.cpp ../../../module_base/complexmatrix.cpp ../../../module_base/matrix.cpp ../../../module_base/complexarray.cpp ../../../module_base/tool_quit.cpp ../../../module_base/realarray.cpp - LIBS ${math_libs} formatter + LIBS ${math_libs} ) \ No newline at end of file diff --git a/source/module_relax/relax_new/test/relax_test.h b/source/module_relax/relax_new/test/relax_test.h index 4415e831df..c2d8ab7dca 100644 --- a/source/module_relax/relax_new/test/relax_test.h +++ b/source/module_relax/relax_new/test/relax_test.h @@ -29,7 +29,14 @@ void UnitCell::update_pos_taud(double* posd_in) assert(iat == this->nat); } -void UnitCell::print_stru_file(const std::string &fn, const int &type, const int &level)const {}; +void UnitCell::print_stru_file(const std::string& fn, + const int& nspin, + const bool& direct, + const bool& vel, + const bool& magmom, + const bool& orb, + const bool& dpks_desc, + const int& iproc) const {}; void UnitCell::print_tau(void)const{}; void UnitCell::setup_cell_after_vc(std::ofstream &log){}; void UnitCell::print_cell_cif(const std::string& fn) const{}; diff --git a/tests/integrate/207_NO_KP_OH/data-1-H.ref b/tests/integrate/207_NO_KP_OH/data-1-H.ref index 18d4f3fcd2..7ee6f24df1 100644 --- a/tests/integrate/207_NO_KP_OH/data-1-H.ref +++ b/tests/integrate/207_NO_KP_OH/data-1-H.ref @@ -1,26 +1,26 @@ -26 (-0.0827756,-5.10288e-33) (-0.114646,2.10059e-17) (0.0203671,9.51246e-16) (0.0203671,9.51246e-16) (0.0203671,9.51246e-16) (-0.0291838,-1.30145e-15) (-0.0291838,-1.30145e-15) (-0.0291838,-1.30145e-15) (-3.97822e-18,1.03566e-31) (-0.0663137,-1.40784e-16) (-0.0663137,-1.40784e-16) (2.99037e-16,-1.85147e-32) 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(-0.0634297,-3.17255e-31) (-0.0634297,-2.57396e-31) (0.269746,2.25865e-17) (-0.0746428,2.65178e-18) (-0.0746428,2.65178e-18) (0.00801803,5.18871e-17) (0.0319188,6.006e-17) (0.0319188,6.006e-17) (-8.90066e-17,4.27234e-31) (0.101775,-2.86419e-17) (0.112564,-8.2438e-16) (-0.147075,6.1324e-16) (-0.0275876,-3.45799e-16) (0.013264,-4.15147e-16) (0.013264,-4.15147e-16) (-0.0803323,5.945e-16) (-0.12029,8.21695e-16) (-0.12029,8.21695e-16) (-0.0424373,1.42001e-16) (0.0396516,-2.1512e-16) (0.0396516,-2.1512e-16) (-1.393e-16,6.21542e-31) (-0.0695471,-3.43561e-16) - (0.284471,-5.00868e-32) (-0.0634297,-9.64861e-32) (-0.0746428,2.65178e-18) (0.269746,2.25865e-17) (-0.0746428,2.65178e-18) (-0.00400901,-2.59436e-17) (0.0319188,6.006e-17) (0.101775,-2.86419e-17) (0.00694381,4.49356e-17) (0.0319188,6.006e-17) (0.112564,-8.2438e-16) (-0.147075,6.1324e-16) (0.013264,-4.15147e-16) (-0.0275876,-3.45799e-16) (0.013264,-4.15147e-16) (-0.12029,8.21695e-16) (-0.0803323,5.945e-16) (-0.12029,8.21695e-16) 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(0.154713,-3.92481e-16) (0.154713,-3.92481e-16) (0.0188584,1.34648e-16) (0.0770667,2.8751e-16) (0.0770667,2.8751e-16) (3.83333e-17,-1.32105e-31) (0.0735063,2.47059e-16) - (1.00555,-1.97113e-31) (0.286574,5.52887e-31) (0.000214689,1.08343e-16) (-0.0619262,2.9486e-16) (-0.0261409,1.56905e-16) (-0.000371852,-1.87656e-16) (-0.0619262,2.9486e-16) (0.00344582,7.69529e-16) (0.166685,-1.81093e-15) (-0.12029,8.21695e-16) (-0.0803323,5.945e-16) (-0.12029,8.21695e-16) (0.154713,-3.92481e-16) (0.319081,-5.80994e-16) (0.154713,-3.92481e-16) (-0.0094292,-6.7324e-17) (0.0770667,2.8751e-16) (0.0735063,2.47059e-16) (0.0163318,1.16609e-16) (0.0770667,2.8751e-16) - (1.00555,8.00846e-32) (0.000214689,1.08343e-16) (-0.0261409,1.56905e-16) (-0.0619262,2.9486e-16) (0.000371852,1.87656e-16) (-0.0619262,2.9486e-16) (0.00344582,7.69529e-16) (0.166685,-1.81093e-15) (-0.12029,8.21695e-16) (-0.12029,8.21695e-16) (-0.0803323,5.945e-16) (0.154713,-3.92481e-16) (0.154713,-3.92481e-16) (0.319081,-5.80994e-16) 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0.0062994 0 + 1.0002 0 0 0.041722 0 0 -0.1394 0 0 0 0 0 0 0.0078948 + 1.0002 0.0018861 0 1.3553e-20 0 0 5.421e-20 0 -2.7105e-20 0 0 2.8292e-20 0 + 1.0205 0 -2.1684e-19 0 0 8.6736e-19 0 -2.1684e-19 0 0 4.2902e-19 0 + 0.99838 0 0 0.0056966 0 0 0 -4.0658e-20 -6.7763e-20 0 0 + 0.99838 0 0 0.0056966 0 0 0 0 0 0 + 0.99838 0 0 0.0056966 0 0 0 -1.6941e-21 0 + 0.98001 0 0 0 5.421e-20 0 0 0 + 0.98001 0 0 0 0 0 0 + 0.98001 0 0 0 6.7763e-21 0 + 1.0001 0 0 -3.942e-20 0 + 1.0002 0 0 0 + 1.0002 0 0 + 1.0001 0 + 1.0002 \ No newline at end of file From cc96be0f255a1bbc7cf4a85c12ac0695dad2f8b9 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Wed, 15 May 2024 16:20:53 +0800 Subject: [PATCH 4/5] Fix: enable out_mat_r in nscf calculation (#4084) * Fix: enable out_mat_r in nscf calculation * add test case 207_NO_KP_OH_nscf * fix: out_mat_dh will modify out_mat_r --------- Co-authored-by: dyzheng Co-authored-by: Mohan Chen --- .../module_esolver/esolver_ks_lcao_elec.cpp | 3 + tests/integrate/207_NO_KP_OH_nscf/INPUT | 37 + tests/integrate/207_NO_KP_OH_nscf/KPT | 5 + .../207_NO_KP_OH_nscf/SPIN1_CHG.cube | 2312 +++++++++++++++++ tests/integrate/207_NO_KP_OH_nscf/STRU | 22 + .../data-SR-sparse_SPIN0.csr.ref | 459 ++++ .../data-TR-sparse_SPIN0.csr.ref | 375 +++ .../207_NO_KP_OH_nscf/data-rR-sparse.csr.ref | 1548 +++++++++++ tests/integrate/207_NO_KP_OH_nscf/jd | 1 + tests/integrate/207_NO_KP_OH_nscf/result.ref | 4 + tests/integrate/CASES_CPU.txt | 1 + 11 files changed, 4767 insertions(+) create mode 100644 tests/integrate/207_NO_KP_OH_nscf/INPUT create mode 100644 tests/integrate/207_NO_KP_OH_nscf/KPT create mode 100644 tests/integrate/207_NO_KP_OH_nscf/SPIN1_CHG.cube create mode 100644 tests/integrate/207_NO_KP_OH_nscf/STRU create mode 100644 tests/integrate/207_NO_KP_OH_nscf/data-SR-sparse_SPIN0.csr.ref create mode 100644 tests/integrate/207_NO_KP_OH_nscf/data-TR-sparse_SPIN0.csr.ref create mode 100644 tests/integrate/207_NO_KP_OH_nscf/data-rR-sparse.csr.ref create mode 100644 tests/integrate/207_NO_KP_OH_nscf/jd create mode 100644 tests/integrate/207_NO_KP_OH_nscf/result.ref diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index 36a8bf35a4..a27ad4ca1e 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -710,6 +710,9 @@ void ESolver_KS_LCAO::nscf(void) GlobalC::ld.cal_gedm(GlobalC::ucell.nat); } #endif + + this->create_Output_Mat_Sparse(0).write(); + return; } diff --git a/tests/integrate/207_NO_KP_OH_nscf/INPUT b/tests/integrate/207_NO_KP_OH_nscf/INPUT new file mode 100644 index 0000000000..0c2e3529b6 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH_nscf/INPUT @@ -0,0 +1,37 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation nscf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 + +#out_chg 1 +init_chg file +out_mat_hs2 1 +out_mat_r 1 +out_mat_t 1 +pw_diag_thr 0.00001 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 + +ks_solver scalapack_gvx diff --git a/tests/integrate/207_NO_KP_OH_nscf/KPT b/tests/integrate/207_NO_KP_OH_nscf/KPT new file mode 100644 index 0000000000..b86bf0dff3 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH_nscf/KPT @@ -0,0 +1,5 @@ +K_POINTS +2 +Line +0.5 0.5 0.5 5 +0.0 0.0 0.0 1 diff --git a/tests/integrate/207_NO_KP_OH_nscf/SPIN1_CHG.cube b/tests/integrate/207_NO_KP_OH_nscf/SPIN1_CHG.cube new file mode 100644 index 0000000000..fbf02ada8d --- /dev/null +++ b/tests/integrate/207_NO_KP_OH_nscf/SPIN1_CHG.cube @@ -0,0 +1,2312 @@ +Cubefile created from ABACUS SCF calculation. 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2.87966129199e-02 2.29242485201e-02 1.88133477146e-02 + 1.64071461494e-02 1.56716433552e-02 1.64071461494e-02 1.88133477146e-02 2.29242485201e-02 2.87966129199e-02 + 3.64761085105e-02 4.45182094928e-02 4.98797561412e-02 4.84462315997e-02 3.83365544328e-02 2.51003138097e-02 diff --git a/tests/integrate/207_NO_KP_OH_nscf/STRU b/tests/integrate/207_NO_KP_OH_nscf/STRU new file mode 100644 index 0000000000..37d6597727 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH_nscf/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 Si_ONCV_PBE-1.0.upf upf201 + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/integrate/207_NO_KP_OH_nscf/data-SR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OH_nscf/data-SR-sparse_SPIN0.csr.ref new file mode 100644 index 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1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 + 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 +2 2 -2 +0 +0 +0 +2 2 -1 +0 +0 +0 +3 -2 -1 +0 +0 +0 +3 -2 0 +0 +0 +0 +3 -2 1 +0 +0 +0 +3 -1 -2 +0 +0 +0 +3 -1 -1 +0 +0 +0 +3 -1 0 +0 +0 +0 +3 -1 1 +0 +0 +0 +3 0 -2 +0 +0 +0 +3 0 -1 +0 +0 +0 +3 0 0 +0 +0 +0 +3 1 -2 +0 +0 +0 +3 1 -1 +0 +0 +0 diff --git a/tests/integrate/207_NO_KP_OH_nscf/jd b/tests/integrate/207_NO_KP_OH_nscf/jd new file mode 100644 index 0000000000..b60bed71e9 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH_nscf/jd @@ -0,0 +1 @@ +output HR, TR, rR files with nscf calculation diff --git a/tests/integrate/207_NO_KP_OH_nscf/result.ref b/tests/integrate/207_NO_KP_OH_nscf/result.ref new file mode 100644 index 0000000000..42ab488c7b --- /dev/null +++ b/tests/integrate/207_NO_KP_OH_nscf/result.ref @@ -0,0 +1,4 @@ +CompareSR_pass 0 +ComparerR_pass 0 +ComparerTR_pass 0 +totaltimeref 1.88 diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt index ba40c8efd6..1129d5b6cb 100644 --- a/tests/integrate/CASES_CPU.txt +++ b/tests/integrate/CASES_CPU.txt @@ -147,6 +147,7 @@ 206_NO_PU_chargemixing 207_NO_KP_OB 207_NO_KP_OD +207_NO_KP_OH_nscf 207_NO_KP_OH 207_NO_KP_OH2 207_NO_KP_OHS_SPIN4 From 24a27b96357ee101b17dec40f2c16d4e4ba69fac Mon Sep 17 00:00:00 2001 From: qianchen Jiang <1569978990@qq.com> Date: Wed, 15 May 2024 16:24:26 +0800 Subject: [PATCH 5/5] Test: supplementary use of Memory::record to record memory (#4129) * Test: supplementary use of Memory::record to record memory * Test: supplementary use of ModuleBase::Memory::record (revise) * Add records of init and matrix * Fix the record of init_mixing_data * Add records of Array_Pool and fftw * Add records of Array_Pool and TensorBuffer --- source/module_base/mathzone_add1.cpp | 2 ++ .../module_container/ATen/core/tensor.cpp | 16 ++++++++++++++ .../module_container/ATen/core/tensor.h | 2 ++ .../ATen/core/tensor_buffer.h | 1 + .../module_mixing/broyden_mixing.cpp | 2 ++ .../module_mixing/broyden_mixing.h | 1 + .../module_nao/two_center_table.cpp | 5 +++-- .../module_cell/module_symmetry/symmetry.cpp | 16 ++++++++++++++ .../module_charge/charge_mixing.cpp | 21 +++++++++++++++++++ .../module_charge/symmetry_rhog.cpp | 1 + .../potentials/H_Hartree_pw.cpp | 4 ++++ .../module_xc/xc_functional_gradcorr.cpp | 18 +++++++++++++++- .../module_xc/xc_functional_vxc.cpp | 1 + .../module_gint/gint_fvl.cpp | 9 ++++++++ .../module_gint/gint_gamma_env.cpp | 2 ++ .../module_gint/gint_k_env.cpp | 2 ++ .../module_gint/gint_rho.cpp | 3 +++ .../module_gint/gint_tau.cpp | 2 ++ .../module_gint/gint_tools.cpp | 1 + .../module_gint/gint_vl.cpp | 6 ++++-- .../hamilt_pwdft/VNL_in_pw.cpp | 2 ++ .../module_hamilt_pw/hamilt_pwdft/forces.cpp | 1 + .../hamilt_pwdft/stress_func_nl.cpp | 1 + .../hamilt_pwdft/wavefunc.cpp | 6 ++++++ 24 files changed, 120 insertions(+), 5 deletions(-) diff --git a/source/module_base/mathzone_add1.cpp b/source/module_base/mathzone_add1.cpp index 0ec48e29b7..64958f39d5 100644 --- a/source/module_base/mathzone_add1.cpp +++ b/source/module_base/mathzone_add1.cpp @@ -5,6 +5,7 @@ #include "constants.h" #include "global_function.h" #include "math_sphbes.h" +#include "module_base/memory.h" #if defined __FFTW2 #include "fftw.h" @@ -279,6 +280,7 @@ void Mathzone_Add1::Uni_Deriv_Phi fftw_complex *fft_phik = new fftw_complex[FFT_NR]; fftw_complex *fft_ndphik = new fftw_complex[FFT_NR]; fftw_complex *fft_ndphir = new fftw_complex[FFT_NR]; + ModuleBase::Memory::record("Mathzone_Add1::Uni_Deriv_Phi",sizeof(fftw_complex) * FFT_NR * 4); fftw_plan p1; fftw_plan p2; diff --git a/source/module_base/module_container/ATen/core/tensor.cpp b/source/module_base/module_container/ATen/core/tensor.cpp index 8cae92fcac..b3ad969871 100644 --- a/source/module_base/module_container/ATen/core/tensor.cpp +++ b/source/module_base/module_container/ATen/core/tensor.cpp @@ -2,6 +2,7 @@ #include #include #include +#include "module_base/memory.h" #if defined(__CUDA) || defined(__ROCM) #include #endif // __CUDA || __ROCM @@ -216,6 +217,21 @@ void Tensor::resize(const TensorShape& new_shape) { shape_ = new_shape; } +// Resize tensor object with the given tensor_shape ( Using for ModuleBase::Memory::record ) +void Tensor::resize(const TensorShape& new_shape, const std::string& record_str) { + if (shape_ == new_shape) { + return; + } + REQUIRES_OK(buffer_->OwnsMemory() || this->NumElements() == 0, + "Cannot resize a tensor that mapped from a given data buffer") + if (buffer_ && buffer_->GetAllocatedBytes() < new_shape.NumElements() * SizeOfType(data_type_)) { + buffer_->unref(); + this->buffer_ = new TensorBuffer(GetAllocator(device_), new_shape.NumElements() * SizeOfType(data_type_)); + ModuleBase::Memory::record(record_str,new_shape.NumElements() * SizeOfType(data_type_)); + } + shape_ = new_shape; +} + Tensor& Tensor::operator=(const Tensor& other) { if (this == &other) { return *this; diff --git a/source/module_base/module_container/ATen/core/tensor.h b/source/module_base/module_container/ATen/core/tensor.h index 3faf820dbd..580aca8ec7 100644 --- a/source/module_base/module_container/ATen/core/tensor.h +++ b/source/module_base/module_container/ATen/core/tensor.h @@ -350,6 +350,8 @@ class Tensor { */ void resize(const TensorShape& new_shape); + void resize(const TensorShape& new_shape, const std::string& record_str); + /** * @brief Get the Allocator object according to the given device type. * diff --git a/source/module_base/module_container/ATen/core/tensor_buffer.h b/source/module_base/module_container/ATen/core/tensor_buffer.h index 52b393901d..47de3ba8ee 100644 --- a/source/module_base/module_container/ATen/core/tensor_buffer.h +++ b/source/module_base/module_container/ATen/core/tensor_buffer.h @@ -4,6 +4,7 @@ #include #include #include +#include "module_base/memory.h" namespace container { diff --git a/source/module_base/module_mixing/broyden_mixing.cpp b/source/module_base/module_mixing/broyden_mixing.cpp index ba42ff4029..e567a117ed 100644 --- a/source/module_base/module_mixing/broyden_mixing.cpp +++ b/source/module_base/module_mixing/broyden_mixing.cpp @@ -45,6 +45,7 @@ void Broyden_Mixing::tem_push_data(Mixing_Data& mdata, // container::Tensor data = data_in + mixing_beta * F; std::vector data(length); + ModuleBase::Memory::record("Broyden_Mixing::F_tmp&data",sizeof(FPTYPE)*length*2); mix(data.data(), data_in, F_tmp.data()); mdata.push(data.data()); @@ -70,6 +71,7 @@ void Broyden_Mixing::tem_push_data(Mixing_Data& mdata, if (dF != nullptr) free(dF); dF = malloc(sizeof(FPTYPE) * length * mixing_ndim); + ModuleBase::Memory::record("Broyden_Mixing::F&DF",sizeof(FPTYPE)*length*(mixing_ndim+1)); FP_dF = static_cast(dF); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h index d3fbbd82f3..4189b55384 100644 --- a/source/module_base/module_mixing/broyden_mixing.h +++ b/source/module_base/module_mixing/broyden_mixing.h @@ -2,6 +2,7 @@ #define BROYDEN_MIXING_H_ #include "mixing.h" #include "module_base/matrix.h" +#include "module_base/memory.h" namespace Base_Mixing { diff --git a/source/module_basis/module_nao/two_center_table.cpp b/source/module_basis/module_nao/two_center_table.cpp index 969e118699..72ef4dac60 100644 --- a/source/module_basis/module_nao/two_center_table.cpp +++ b/source/module_basis/module_nao/two_center_table.cpp @@ -9,6 +9,7 @@ #include "module_base/constants.h" #include "module_base/math_integral.h" #include "module_base/cubic_spline.h" +#include "module_base/memory.h" void TwoCenterTable::build(const RadialCollection& bra, const RadialCollection& ket, @@ -44,8 +45,8 @@ void TwoCenterTable::build(const RadialCollection& bra, ntab_ = 0; two_center_loop(bra, ket, &TwoCenterTable::_indexing); - table_.resize({ntab_, nr_}); - dtable_.resize({ntab_, nr_}); + table_.resize({ntab_, nr_},"TwoCenterTable::table_"); + dtable_.resize({ntab_, nr_},"TwoCenterTable::dtable_"); two_center_loop(bra, ket, &TwoCenterTable::_tabulate); } diff --git a/source/module_cell/module_symmetry/symmetry.cpp b/source/module_cell/module_symmetry/symmetry.cpp index 7aac4c92fb..9315797409 100644 --- a/source/module_cell/module_symmetry/symmetry.cpp +++ b/source/module_cell/module_symmetry/symmetry.cpp @@ -1,3 +1,4 @@ +#include #include #include #include "symmetry.h" @@ -5,6 +6,7 @@ #include "module_base/mathzone.h" #include "module_base/constants.h" #include "module_base/timer.h" +#include "module_base/memory.h" namespace ModuleSymmetry { @@ -300,6 +302,7 @@ int Symmetry::standard_lat( ModuleBase::Vector3 &c, double *cel_const) const { + // ModuleBase::TITLE("Symmetry", "standard_lat"); static bool first = true; // there are only 14 types of Bravais lattice. int type = 15; @@ -921,6 +924,7 @@ void Symmetry::checksym(ModuleBase::Matrix3 &s, ModuleBase::Vector3 >r // is a valid symmetry operation on a supercell //---------------------------------------------- // the start atom index. + ModuleBase::TITLE("Symmetry", "checksym"); bool no_diff = 0; ModuleBase::Vector3 trans(2.0, 2.0, 2.0); s_flag = 0; @@ -1094,6 +1098,7 @@ void Symmetry::checksym(ModuleBase::Matrix3 &s, ModuleBase::Vector3 >r void Symmetry::pricell(double* pos, const Atom* atoms) { + ModuleBase::TITLE("Symmetry", "pricell"); bool no_diff = 0; s_flag = 0; ptrans.clear(); @@ -1209,6 +1214,7 @@ void Symmetry::pricell(double* pos, const Atom* atoms) //sort ptrans: double* ptrans_array = new double[ntrans*3]; + ModuleBase::Memory::record("Symmetry::ptrans_array",sizeof(double)*ntrans*3); for(int i=0;i *rhogtot, int* ixyz2ipw, const int &nx, const int &ny, const int &nz, const int &fftnx, const int &fftny, const int &fftnz) { + ModuleBase::TITLE("Symmetry", "rhog_symmetry"); // if (GlobalV::test_symmetry)ModuleBase::TITLE("Symmetry","rho_symmetry"); ModuleBase::timer::tick("Symmetry","rhog_symmetry"); // ---------------------------------------------------------------------- @@ -1472,6 +1480,7 @@ void Symmetry::rhog_symmetry(std::complex *rhogtot, int(*isymflag)[48] = new int[fftnx*fftny*fftnz][48];//which rotration operation the grid corresponds to int(*table_xyz)[48] = new int[fftnx * fftny * fftnz][48];// group information int* count_xyz = new int[fftnx * fftny * fftnz];// how many symmetry operations has been covered + ModuleBase::Memory::record("Symmetry::rhog_symmetry",sizeof(int) *fftnx*fftny*fftnz*98); for (int i = 0; i < fftnx * fftny * fftnz; i++) { symflag[i] = -1; @@ -1766,6 +1775,7 @@ void Symmetry::symmetrize_vec3_nat(double* v)const // pengfei 2016-12-20 void Symmetry::symmetrize_mat3(ModuleBase::matrix& sigma, const Lattice& lat)const //zhengdy added 2017 { + ModuleBase::TITLE("Symmetry", "symmetrize_mat3"); ModuleBase::matrix A = lat.latvec.to_matrix(); ModuleBase::matrix AT = lat.latvec.Transpose().to_matrix(); ModuleBase::matrix invA = lat.GT.to_matrix(); @@ -1781,6 +1791,7 @@ void Symmetry::symmetrize_mat3(ModuleBase::matrix& sigma, const Lattice& lat)con void Symmetry::gmatrix_convert_int(const ModuleBase::Matrix3* sa, ModuleBase::Matrix3* sb, const int n, const ModuleBase::Matrix3 &a, const ModuleBase::Matrix3 &b) const { + ModuleBase::TITLE("Symmetry", "gmatrix_convert_int"); auto round = [](double x){return (x>0.0)?floor(x+0.5):ceil(x-0.5);}; ModuleBase::Matrix3 ai = a.Inverse(); ModuleBase::Matrix3 bi = b.Inverse(); @@ -1802,6 +1813,7 @@ void Symmetry::gmatrix_convert_int(const ModuleBase::Matrix3* sa, ModuleBase::Ma void Symmetry::gmatrix_convert(const ModuleBase::Matrix3* sa, ModuleBase::Matrix3* sb, const int n, const ModuleBase::Matrix3 &a, const ModuleBase::Matrix3 &b)const { + ModuleBase::TITLE("Symmetry", "gmatrix_convert"); ModuleBase::Matrix3 ai = a.Inverse(); ModuleBase::Matrix3 bi = b.Inverse(); for (int i=0;i* va, ModuleBase: } void Symmetry::gmatrix_invmap(const ModuleBase::Matrix3* s, const int n, int* invmap) { + ModuleBase::TITLE("Symmetry", "gmatrix_invmap"); ModuleBase::Matrix3 eig(1, 0, 0, 0, 1, 0, 0, 0, 1); ModuleBase::Matrix3 tmp; for (int i=0;i &a1, ModuleBase::Vector3 &a2, ModuleBase::Vector3 &a3) const { + ModuleBase::TITLE("Symmetry", "get_shortest_latvec"); double len1=a1.norm(); double len2=a2.norm(); double len3=a3.norm(); @@ -1891,6 +1905,7 @@ void Symmetry::get_optlat(ModuleBase::Vector3 &v1, ModuleBase::Vector3 &w2, ModuleBase::Vector3 &w3, int& real_brav, double* cel_const, double* tmp_const) const { + ModuleBase::TITLE("Symmetry", "get_optlat"); ModuleBase::Vector3 r1, r2, r3; double cos1 = 1; double cos2 = 1; @@ -2152,6 +2167,7 @@ bool Symmetry::magmom_same_check(const Atom* atoms)const bool Symmetry::is_all_movable(const Atom* atoms, const Statistics& st)const { + ModuleBase::TITLE("Symmetry", "is_all_movable"); bool all_mbl = true; for (int iat = 0;iat < st.nat;++iat) { diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index e327904d0e..e8e526fa95 100755 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -8,6 +8,7 @@ #include "module_base/parallel_reduce.h" #include "module_base/timer.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "module_base/memory.h" Charge_Mixing::Charge_Mixing() { @@ -123,12 +124,14 @@ void Charge_Mixing::init_mixing() this->mixing->init_mixing_data(this->rho_mdata, this->rhopw->npw * 2, sizeof(std::complex)); + ModuleBase::Memory::record("Charge_Mixing::init_mixing_data",sizeof(std::complex)*this->mixing->data_ndim*this->rhopw->npw * 2); } else { this->mixing->init_mixing_data(this->rho_mdata, this->rhopw->npw * GlobalV::NSPIN, sizeof(std::complex)); + ModuleBase::Memory::record("Charge_Mixing::init_mixing_data",sizeof(std::complex)*this->mixing->data_ndim*this->rhopw->npw * GlobalV::NSPIN); } } else @@ -136,10 +139,12 @@ void Charge_Mixing::init_mixing() if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE > 0 ) { this->mixing->init_mixing_data(this->rho_mdata, this->rhopw->nrxx * 2, sizeof(double)); + ModuleBase::Memory::record("Charge_Mixing::init_mixing_data",sizeof(double)*this->mixing->data_ndim*this->rhopw->nrxx * 2); } else { this->mixing->init_mixing_data(this->rho_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double)); + ModuleBase::Memory::record("Charge_Mixing::init_mixing_data",sizeof(double)*this->mixing->data_ndim*this->rhopw->nrxx * GlobalV::NSPIN); } } @@ -151,10 +156,12 @@ void Charge_Mixing::init_mixing() this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->npw * GlobalV::NSPIN, sizeof(std::complex)); + ModuleBase::Memory::record("Charge_Mixing::init_mixing_data",sizeof(std::complex)*this->mixing->data_ndim*this->rhopw->npw * GlobalV::NSPIN); } else { this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double)); + ModuleBase::Memory::record("Charge_Mixing::init_mixing_data",sizeof(double)*this->mixing->data_ndim*this->rhopw->nrxx * GlobalV::NSPIN); } } @@ -185,6 +192,7 @@ void Charge_Mixing::allocate_mixing_dmr(int nnr) else if (GlobalV::SCF_THR_TYPE == 2) { this->mixing->init_mixing_data(this->dmr_mdata, nnr * dmr_nspin, sizeof(double)); + ModuleBase::Memory::record("Charge_Mixing::init_mixing_dat_dmr",sizeof(double)*this->mixing->data_ndim*nnr*dmr_nspin); } this->dmr_mdata.reset(); @@ -218,6 +226,7 @@ double Charge_Mixing::get_drho(Charge* chr, const double nelec) ModuleBase::GlobalFunc::NOTE("Calculate the charge difference between rho(G) and rho_save(G)"); std::vector> drhog(GlobalV::NSPIN * this->rhopw->npw); + ModuleBase::Memory::record("Charge_Mixing::drhog",sizeof(std::complex)*GlobalV::NSPIN * this->rhopw->npw); #ifdef _OPENMP #pragma omp parallel for collapse(2) schedule(static, 512) #endif @@ -343,6 +352,7 @@ void Charge_Mixing::mix_rho_recip(Charge* chr) // allocate rhog_mag[is*ngmc] and rhog_mag_save[is*ngmc] rhog_mag = new std::complex[npw * GlobalV::NSPIN]; rhog_mag_save = new std::complex[npw * GlobalV::NSPIN]; + ModuleBase::Memory::record("Charge_Mixing::rhog_mag*",sizeof(std::complex)*npw * GlobalV::NSPIN*2); ModuleBase::GlobalFunc::ZEROS(rhog_mag, npw * GlobalV::NSPIN); ModuleBase::GlobalFunc::ZEROS(rhog_mag_save, npw * GlobalV::NSPIN); // get rhog_mag[is*ngmc] and rhog_mag_save[is*ngmc] @@ -447,6 +457,7 @@ void Charge_Mixing::mix_rho_recip(Charge* chr) const int nrxx = this->rhopw->nrxx; double* rho_magabs = new double[nrxx]; double* rho_magabs_save = new double[nrxx]; + ModuleBase::Memory::record("Charge_Mixing::rho_magabs*",sizeof(double)*nrxx*2); ModuleBase::GlobalFunc::ZEROS(rho_magabs, nrxx); ModuleBase::GlobalFunc::ZEROS(rho_magabs_save, nrxx); // calculate rho_magabs and rho_magabs_save @@ -461,6 +472,7 @@ void Charge_Mixing::mix_rho_recip(Charge* chr) const int npw = this->rhopw->npw; std::complex* rhog_magabs = new std::complex[npw * 2]; std::complex* rhog_magabs_save = new std::complex[npw * 2]; + ModuleBase::Memory::record("Charge_Mixing::rhog_magabs_2*",sizeof(std::complex)*npw*4); ModuleBase::GlobalFunc::ZEROS(rhog_magabs, npw * 2); ModuleBase::GlobalFunc::ZEROS(rhog_magabs_save, npw * 2); // calculate rhog_magabs and rhog_magabs_save @@ -632,6 +644,7 @@ void Charge_Mixing::mix_rho_real(Charge* chr) // allocate rho_mag[is*nnrx] and rho_mag_save[is*nnrx] rho_mag = new double[nrxx * GlobalV::NSPIN]; rho_mag_save = new double[nrxx * GlobalV::NSPIN]; + ModuleBase::Memory::record("Charge_Mixing::rho_mag_2*",sizeof(double)*nrxx * GlobalV::NSPIN*2); ModuleBase::GlobalFunc::ZEROS(rho_mag, nrxx * GlobalV::NSPIN); ModuleBase::GlobalFunc::ZEROS(rho_mag_save, nrxx * GlobalV::NSPIN); // get rho_mag[is*nnrx] and rho_mag_save[is*nnrx] @@ -726,6 +739,7 @@ void Charge_Mixing::mix_rho_real(Charge* chr) // allocate memory for rho_magabs and rho_magabs_save double* rho_magabs = new double[nrxx * 2]; double* rho_magabs_save = new double[nrxx * 2]; + ModuleBase::Memory::record("Charge_Mixing::rho_magabs_real*",sizeof(double)*nrxx*4); ModuleBase::GlobalFunc::ZEROS(rho_magabs, nrxx * 2); ModuleBase::GlobalFunc::ZEROS(rho_magabs_save, nrxx * 2); // calculate rho_magabs and rho_magabs_save @@ -822,6 +836,7 @@ void Charge_Mixing::mix_dmr(elecstate::DensityMatrix* DM) // allocate dmr_mag[is*nnrx] and dmr_mag_save[is*nnrx] dmr_mag = new double[nnr * GlobalV::NSPIN]; dmr_mag_save = new double[nnr * GlobalV::NSPIN]; + ModuleBase::Memory::record("Charge_Mixing::dmr_mag*",sizeof(double)*nnr*GlobalV::NSPIN*2); ModuleBase::GlobalFunc::ZEROS(dmr_mag, nnr * GlobalV::NSPIN); ModuleBase::GlobalFunc::ZEROS(dmr_mag_save, nnr * GlobalV::NSPIN); double* dmr_up; @@ -921,6 +936,7 @@ void Charge_Mixing::mix_dmr(elecstate::DensityMatrix, doubl // allocate dmr_mag[is*nnrx] and dmr_mag_save[is*nnrx] dmr_mag = new double[nnr * GlobalV::NSPIN]; dmr_mag_save = new double[nnr * GlobalV::NSPIN]; + ModuleBase::Memory::record("Charge_Mixing::dmr_mag_2*",sizeof(double)*nnr*GlobalV::NSPIN*2); ModuleBase::GlobalFunc::ZEROS(dmr_mag, nnr * GlobalV::NSPIN); ModuleBase::GlobalFunc::ZEROS(dmr_mag_save, nnr * GlobalV::NSPIN); double* dmr_up; @@ -1015,6 +1031,7 @@ void Charge_Mixing::mix_rho(Charge* chr) // the charge before mixing. const int nrxx = chr->rhopw->nrxx; std::vector rho123(GlobalV::NSPIN * nrxx); + ModuleBase::Memory::record("Charge_Mixing::rho123",sizeof(double)*GlobalV::NSPIN * nrxx); for (int is = 0; is < GlobalV::NSPIN; ++is) { if (is == 0 || is == 3 || !GlobalV::DOMAG_Z) @@ -1262,6 +1279,7 @@ double Charge_Mixing::inner_product_recip_rho(std::complex* rho1, std::c std::complex** rhog1 = new std::complex*[GlobalV::NSPIN]; std::complex** rhog2 = new std::complex*[GlobalV::NSPIN]; + ModuleBase::Memory::record("Charge_Mixing::rhog1&2",sizeof(std::complex)*GlobalV::NSPIN*2); for (int is = 0; is < GlobalV::NSPIN; is++) { rhog1[is] = rho1 + is * this->rhopw->npw; @@ -1623,10 +1641,13 @@ void Charge_Mixing::divide_data(std::complex* data_d, const int ndims = this->rhopw->npw; const int ndimhf = ndimd - ndims; data_s = new std::complex[GlobalV::NSPIN * ndims]; + ModuleBase::Memory::record("Charge_Mixing::data_s",sizeof(std::complex)*GlobalV::NSPIN * ndims); data_hf = nullptr; if (ndimhf > 0) { data_hf = new std::complex[GlobalV::NSPIN * ndimhf]; + + ModuleBase::Memory::record("Charge_Mixing::data_hf",sizeof(std::complex)*GlobalV::NSPIN * ndimhf); } for (int is = 0; is < GlobalV::NSPIN; ++is) { diff --git a/source/module_elecstate/module_charge/symmetry_rhog.cpp b/source/module_elecstate/module_charge/symmetry_rhog.cpp index daf89c5212..2e341f90b1 100644 --- a/source/module_elecstate/module_charge/symmetry_rhog.cpp +++ b/source/module_elecstate/module_charge/symmetry_rhog.cpp @@ -24,6 +24,7 @@ void Symmetry_rho::psymmg(std::complex* rhog_part, const ModulePW::PW_Ba ModuleBase::GlobalFunc::ZEROS(rhogtot, rho_basis->npwtot); ig2isztot = new int[rho_basis->npwtot]; ModuleBase::GlobalFunc::ZEROS(rhogtot, rho_basis->npwtot); + ModuleBase::Memory::record("Symmetry_rho::psymmg",sizeof(std::complex)*rho_basis->npwtot + sizeof(int)*(rho_basis->npwtot+rho_basis->fftnxy)); } // find max_npw int max_npw=0; diff --git a/source/module_elecstate/potentials/H_Hartree_pw.cpp b/source/module_elecstate/potentials/H_Hartree_pw.cpp index 055c3f6ade..37d0be783b 100644 --- a/source/module_elecstate/potentials/H_Hartree_pw.cpp +++ b/source/module_elecstate/potentials/H_Hartree_pw.cpp @@ -3,6 +3,7 @@ #include "module_base/constants.h" #include "module_base/timer.h" #include "module_base/parallel_reduce.h" +#include "module_base/memory.h" namespace elecstate { @@ -22,6 +23,7 @@ ModuleBase::matrix H_Hartree_pw::v_hartree(const UnitCell &cell, // Hartree potential VH(r) from n(r) std::vector> Porter(rho_basis->nmaxgr); + ModuleBase::Memory::record("H_Hartree_pw::Porter",sizeof(std::complex)*rho_basis->nmaxgr); const int nspin0 = (nspin == 2) ? 2 : 1; for (int is = 0; is < nspin0; is++) { @@ -71,6 +73,7 @@ ModuleBase::matrix H_Hartree_pw::v_hartree(const UnitCell &cell, // Add hartree potential to the xc potential //========================================== ModuleBase::matrix v(nspin, rho_basis->nrxx); + ModuleBase::Memory::record("H_Hartree_pw::v_hartree",sizeof(double)*nspin*rho_basis->nrxx + sizeof(std::complex)*rho_basis->npw); if (nspin == 4) { #ifdef _OPENMP @@ -114,6 +117,7 @@ void PotHartree::cal_v_eff(const Charge* chg, const UnitCell* ucell, ModuleBase: rho_tmp[is][ir] = chg->rho[is][ir] + chg->nhat[is][ir]; } } + ModuleBase::Memory::record("PotHartree::rho_tmp",sizeof(double)*chg->nspin*rho_basis_->nrxx); v_eff += H_Hartree_pw::v_hartree(*ucell, const_cast(this->rho_basis_), v_eff.nr, rho_tmp); for(int is = 0; is < chg->nspin; is++) diff --git a/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp b/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp index 4d373ef950..dc3c0733d0 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp @@ -16,6 +16,8 @@ #include #include #include +#include +#include "module_base/memory.h" // from gradcorr.f90 void XC_Functional::gradcorr(double &etxc, double &vtxc, ModuleBase::matrix &v, @@ -88,6 +90,10 @@ void XC_Functional::gradcorr(double &etxc, double &vtxc, ModuleBase::matrix &v, gdr1 = new ModuleBase::Vector3[rhopw->nrxx]; if(!is_stress) h1 = new ModuleBase::Vector3[rhopw->nrxx]; + // ModuleBase::Memory::record + size_t record_num = sizeof(ModuleBase::Vector3)*rhopw->nrxx + sizeof(std::complex)*rhopw->npw + sizeof(double)*rhopw->nrxx; + if(!is_stress) record_num += sizeof(ModuleBase::Vector3)*rhopw->nrxx; + ModuleBase::Memory::record("XC_Functional::gradcorr", record_num); XC_Functional::grad_rho( rhogsum1 , gdr1, rhopw, ucell->tpiba); @@ -114,7 +120,11 @@ void XC_Functional::gradcorr(double &etxc, double &vtxc, ModuleBase::matrix &v, gdr2 = new ModuleBase::Vector3[rhopw->nrxx]; if(!is_stress) h2 = new ModuleBase::Vector3[rhopw->nrxx]; - + // ModuleBase::Memory::record + record_num = sizeof(std::complex)*rhopw->npw + sizeof(double)*rhopw->nrxx + sizeof(ModuleBase::Vector3)*rhopw->nrxx; + if(!is_stress) record_num += sizeof(ModuleBase::Vector3)*rhopw->nrxx; + ModuleBase::Memory::record("XC_Functional::gradcorr_2", record_num); + XC_Functional::grad_rho( rhogsum2 , gdr2, rhopw, ucell->tpiba); } @@ -180,6 +190,10 @@ void XC_Functional::gradcorr(double &etxc, double &vtxc, ModuleBase::matrix &v, gdr2 = new ModuleBase::Vector3[rhopw->nrxx]; h2 = new ModuleBase::Vector3[rhopw->nrxx]; + // ModuleBase::Memory::record + record_num = sizeof(std::complex)*rhopw->npw + sizeof(double)*rhopw->nrxx*2 + sizeof(ModuleBase::Vector3)*2*rhopw->nrxx; + if(!is_stress) record_num = record_num + sizeof(double)*GlobalV::NSPIN*rhopw->nrxx + sizeof(double)*nspin0*rhopw->nrxx; + ModuleBase::Memory::record("XC_Functional::gradcorr_4",record_num); XC_Functional::grad_rho( rhogsum1 , gdr1, rhopw, ucell->tpiba); XC_Functional::grad_rho( rhogsum2 , gdr2, rhopw, ucell->tpiba); @@ -638,6 +652,7 @@ void XC_Functional::grad_rho(const std::complex* rhog, { std::complex *gdrtmp = new std::complex[rho_basis->nmaxgr]; + ModuleBase::Memory::record("XC_Functional::gdrtmp",sizeof(std::complex)*rho_basis->nmaxgr); // the formula is : rho(r)^prime = \int iG * rho(G)e^{iGr} dG for(int i = 0 ; i < 3 ; ++i) { @@ -668,6 +683,7 @@ void XC_Functional::grad_dot(const ModuleBase::Vector3 *h, double *dh, M { std::complex *aux = new std::complex[rho_basis->nmaxgr]; std::complex *gaux = new std::complex[rho_basis->npw]; + ModuleBase::Memory::record("XC_Functional::aux&gaux",sizeof(std::complex)*(rho_basis->npw + rho_basis->nmaxgr)); for(int i = 0 ; i < 3 ; ++i) { diff --git a/source/module_hamilt_general/module_xc/xc_functional_vxc.cpp b/source/module_hamilt_general/module_xc/xc_functional_vxc.cpp index be64d92962..87eb66e679 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_vxc.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_vxc.cpp @@ -8,6 +8,7 @@ #include "module_base/parallel_reduce.h" #include "module_base/timer.h" + // [etxc, vtxc, v] = XC_Functional::v_xc(...) std::tuple XC_Functional::v_xc( const int &nrxx, // number of real-space grid diff --git a/source/module_hamilt_lcao/module_gint/gint_fvl.cpp b/source/module_hamilt_lcao/module_gint/gint_fvl.cpp index 59359dc674..93ced9a2c4 100644 --- a/source/module_hamilt_lcao/module_gint/gint_fvl.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_fvl.cpp @@ -2,6 +2,7 @@ #include "module_base/timer.h" #include "module_base/ylm.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "module_base/memory.h" void Gint::gint_kernel_force( const int na_grid, @@ -92,6 +93,10 @@ void Gint::gint_kernel_force( dpsir_ylm_yy.ptr_2D, dpsir_ylm_yz.ptr_2D, dpsir_ylm_zz.ptr_2D, svl_dphi); } + size_t record_data = sizeof(double)*this->bxyz*(LD_pool+1)*6; + if(isstress) record_data += sizeof(double)*this->bxyz*(LD_pool+1)*6; + ModuleBase::Memory::record("Gint::gint_kernel_force",record_data); + //release memories delete[] block_iw; delete[] block_index; @@ -308,6 +313,10 @@ void Gint::gint_kernel_force_meta( svl_dphi); } + size_t record_data = sizeof(double)*this->bxyz*(LD_pool+1)*18; + if(isstress) record_data += sizeof(double)*this->bxyz*(LD_pool+1)*6; + ModuleBase::Memory::record("Gint::gint_kernel_force_meta",record_data); + //release memories delete[] block_iw; delete[] block_index; diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp b/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp index b63b108411..75ec35ca8e 100644 --- a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp @@ -4,6 +4,7 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_base/ylm.h" #include "module_base/timer.h" +#include "module_base/memory.h" void Gint_Gamma::cal_env(const double* wfc, double* rho) { @@ -35,6 +36,7 @@ void Gint_Gamma::cal_env(const double* wfc, double* rho) //evaluate psi on grids Gint_Tools::Array_Pool psir_ylm(this->bxyz, LD_pool); + ModuleBase::Memory::record("Gint_Gamma::cal_env",sizeof(double)*this->bxyz*(LD_pool+1)); Gint_Tools::cal_psir_ylm(*this->gridt, this->bxyz, size, grid_index, delta_r, diff --git a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp b/source/module_hamilt_lcao/module_gint/gint_k_env.cpp index 33c22526bf..c2070510f7 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_env.cpp @@ -4,6 +4,7 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_base/ylm.h" #include "module_base/timer.h" +#include "module_base/memory.h" void Gint_k::cal_env_k(int ik, const std::complex* psi_k, @@ -45,6 +46,7 @@ void Gint_k::cal_env_k(int ik, //evaluate psi on grids Gint_Tools::Array_Pool psir_ylm(this->bxyz, LD_pool); + ModuleBase::Memory::record("Gint_k:cal_env_k",sizeof(double)*this->bxyz*(LD_pool+1)); Gint_Tools::cal_psir_ylm(*this->gridt, this->bxyz, size, grid_index, delta_r, block_index, block_size, diff --git a/source/module_hamilt_lcao/module_gint/gint_rho.cpp b/source/module_hamilt_lcao/module_gint/gint_rho.cpp index 4f9a58b64f..e079287cb7 100644 --- a/source/module_hamilt_lcao/module_gint/gint_rho.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_rho.cpp @@ -8,6 +8,8 @@ #include "module_base/blas_connector.h" #include "module_base/timer.h" #include "gint_tools.h" +#include "module_base/memory.h" + void Gint::gint_kernel_rho( const int na_grid, @@ -33,6 +35,7 @@ void Gint::gint_kernel_rho( for(int is=0; is psir_DM(this->bxyz, LD_pool); + ModuleBase::Memory::record("Gint_Tools::gint_kernel_rho",sizeof(double)*this->bxyz*(LD_pool+1)*2); ModuleBase::GlobalFunc::ZEROS(psir_DM.ptr_1D, this->bxyz*LD_pool); if(GlobalV::GAMMA_ONLY_LOCAL) { diff --git a/source/module_hamilt_lcao/module_gint/gint_tau.cpp b/source/module_hamilt_lcao/module_gint/gint_tau.cpp index f6f82f8a1c..216791a12f 100644 --- a/source/module_hamilt_lcao/module_gint/gint_tau.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_tau.cpp @@ -8,6 +8,7 @@ #include "module_base/blas_connector.h" #include "module_base/timer.h" #include "gint_tools.h" +#include "module_base/memory.h" void Gint::gint_kernel_tau( const int na_grid, @@ -43,6 +44,7 @@ void Gint::gint_kernel_tau( Gint_Tools::Array_Pool dpsix_DM(this->bxyz, LD_pool); Gint_Tools::Array_Pool dpsiy_DM(this->bxyz, LD_pool); Gint_Tools::Array_Pool dpsiz_DM(this->bxyz, LD_pool); + ModuleBase::Memory::record("Gint::gint_kernel_tau",sizeof(double)*this->bxyz*(LD_pool+1)*7); ModuleBase::GlobalFunc::ZEROS(dpsix_DM.ptr_1D, this->bxyz*LD_pool); ModuleBase::GlobalFunc::ZEROS(dpsiy_DM.ptr_1D, this->bxyz*LD_pool); ModuleBase::GlobalFunc::ZEROS(dpsiz_DM.ptr_1D, this->bxyz*LD_pool); diff --git a/source/module_hamilt_lcao/module_gint/gint_tools.cpp b/source/module_hamilt_lcao/module_gint/gint_tools.cpp index a8756ef402..1a8cad5ed5 100644 --- a/source/module_hamilt_lcao/module_gint/gint_tools.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_tools.cpp @@ -9,6 +9,7 @@ #include "module_base/ylm.h" #include "module_basis/module_ao/ORB_read.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "module_base/memory.h" namespace Gint_Tools { diff --git a/source/module_hamilt_lcao/module_gint/gint_vl.cpp b/source/module_hamilt_lcao/module_gint/gint_vl.cpp index cf443ed75e..5e83683cc2 100644 --- a/source/module_hamilt_lcao/module_gint/gint_vl.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_vl.cpp @@ -7,6 +7,7 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_base/blas_connector.h" #include "module_base/timer.h" +#include "module_base/memory.h" //#include #ifdef _OPENMP @@ -42,7 +43,7 @@ void Gint::gint_kernel_vlocal( //calculating f_mu(r) = v(r)*psi_mu(r)*dv const Gint_Tools::Array_Pool psir_vlbr3 = Gint_Tools::get_psir_vlbr3( this->bxyz, na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D); - + ModuleBase::Memory::record("Gint::gint_kernel_vlocal",sizeof(double)*this->bxyz*(LD_pool+1)*2); //integrate (psi_mu*v(r)*dv) * psi_nu on grid //and accumulates to the corresponding element in Hamiltonian if(GlobalV::GAMMA_ONLY_LOCAL) @@ -99,7 +100,7 @@ void Gint::gint_kernel_dvlocal( //calculating f_mu(r) = v(r)*psi_mu(r)*dv const Gint_Tools::Array_Pool psir_vlbr3 = Gint_Tools::get_psir_vlbr3( this->bxyz, na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D); - + ModuleBase::Memory::record("Gint::gint_kernel_dvlocal",sizeof(double)*this->bxyz*(LD_pool+1)*5); //integrate (psi_mu*v(r)*dv) * psi_nu on grid //and accumulates to the corresponding element in Hamiltonian this->cal_meshball_vlocal_k( @@ -167,6 +168,7 @@ void Gint::gint_kernel_vlocal_meta( this->bxyz, na_grid, LD_pool, block_index, cal_flag, vkdr3, dpsir_ylm_y.ptr_2D); const Gint_Tools::Array_Pool dpsiz_vlbr3 = Gint_Tools::get_psir_vlbr3( this->bxyz, na_grid, LD_pool, block_index, cal_flag, vkdr3, dpsir_ylm_z.ptr_2D); + ModuleBase::Memory::record("Gint::gint_kernel_vlocal_meta",sizeof(double)*this->bxyz*(LD_pool+1)*8); if(GlobalV::GAMMA_ONLY_LOCAL) { diff --git a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp index 37fa28291c..aafe0bdcb0 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp @@ -443,6 +443,7 @@ void pseudopot_cell_vnl::getvnl(Device* ctx, const int& ik, std::complex resmem_var_op()(ctx, vkb1, nhm * npw, "VNL::vkb1"); ModuleBase::Vector3* _gk = new ModuleBase::Vector3[npw]; + ModuleBase::Memory::record("pseudopot_cell_vnl::_gk&atom",sizeof(ModuleBase::Vector3)*npw+sizeof(int)*GlobalC::ucell.ntype*3); #ifdef _OPENMP #pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE)) #endif @@ -1512,6 +1513,7 @@ void pseudopot_cell_vnl::newq(const ModuleBase::matrix& veff, const ModulePW::PW ModuleBase::YlmReal::Ylm_Real(lmaxq * lmaxq, npw, rho_basis->gcar, ylmk0); double* qnorm = new double[npw]; + ModuleBase::Memory::record("pseudopot_cell_vnl::ylmk0&qnorm",sizeof(double)*lmaxq*lmaxq*npw + sizeof(double)*npw); for (int ig = 0; ig < npw; ig++) { qnorm[ig] = rho_basis->gcar[ig].norm() * cell.tpiba; diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces.cpp index 7c2c15321f..a49d8cee5c 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces.cpp @@ -15,6 +15,7 @@ #include "module_hamilt_general/module_surchem/surchem.h" #include "module_hamilt_general/module_vdw/vdw.h" #include "module_psi/kernels/device.h" + #ifdef _OPENMP #include #endif diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_nl.cpp b/source/module_hamilt_pw/hamilt_pwdft/stress_func_nl.cpp index 7fda615edc..0d8daa1e79 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_nl.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func_nl.cpp @@ -56,6 +56,7 @@ void Stress_Func::stress_nl(ModuleBase::matrix& sigma, std::complex *dbecp = nullptr, *becp = nullptr, *dbecp_noevc = nullptr, *vkb = nullptr, *pvkb0 = nullptr, *vkb1 = nullptr, *pvkb2 = nullptr; std::complex *_vkb0[3] = {nullptr, nullptr, nullptr}; + ModuleBase::Memory::record("Stree_func::ComplexMatrix",sizeof(double)*nkb*npwx*4); resmem_complex_op()(this->ctx, becp, GlobalV::NBANDS * nkb, "Stress::becp"); resmem_complex_op()(this->ctx, dbecp, GlobalV::NBANDS * nkb, "Stress::dbecp"); resmem_complex_op()(this->ctx, dbecp_noevc, nkb * npwx, "Stress::dbecp_noevc"); diff --git a/source/module_hamilt_pw/hamilt_pwdft/wavefunc.cpp b/source/module_hamilt_pw/hamilt_pwdft/wavefunc.cpp index c10bb386e4..f9845dc451 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/wavefunc.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/wavefunc.cpp @@ -168,6 +168,7 @@ void diago_PAO_in_pw_k2(const int &ik, if (p_wf->init_wfc == "file") { ModuleBase::ComplexMatrix wfcatom(nbands, nbasis); + ModuleBase::Memory::record("wavefunc::wfcatom",nbands * nbasis * sizeof(std::complex)); std::stringstream filename; filename << GlobalV::global_readin_dir << "WAVEFUNC" << ik + 1 << ".dat"; bool result = ModuleIO::read_wfc_pw(filename.str(), wfc_basis, ik, p_wf->nkstot, wfcatom); @@ -175,6 +176,7 @@ void diago_PAO_in_pw_k2(const int &ik, if (result) { std::vector> s_wfcatom(nbands * nbasis); + ModuleBase::Memory::record("wavefunc::s_wfcatom",nbands * nbasis * sizeof(std::complex)); castmem_z2c_h2h_op()(cpu_ctx, cpu_ctx, s_wfcatom.data(), wfcatom.c, nbands * nbasis); if (GlobalV::KS_SOLVER == "cg") @@ -255,6 +257,7 @@ void diago_PAO_in_pw_k2(const int &ik, else if(p_wf->init_wfc.substr(0,6)=="atomic") { ModuleBase::ComplexMatrix wfcatom(starting_nw, nbasis);//added by zhengdy-soc + ModuleBase::Memory::record("wavefunc::wfcatom",starting_nw * nbasis * sizeof(std::complex)); if(GlobalV::test_wf)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "starting_nw", starting_nw); p_wf->atomic_wfc(ik, current_nbasis, GlobalC::ucell.lmax_ppwf, wfc_basis, wfcatom, GlobalC::ppcell.tab_at, GlobalV::NQX, GlobalV::DQ); @@ -271,6 +274,7 @@ void diago_PAO_in_pw_k2(const int &ik, // (7) Diago with cg method. std::vector> s_wfcatom(starting_nw * nbasis); + ModuleBase::Memory::record("wavefunc::s_wfcatom",starting_nw * nbasis * sizeof(std::complex)); castmem_z2c_h2h_op()(cpu_ctx, cpu_ctx, s_wfcatom.data(), wfcatom.c, starting_nw * nbasis); //if(GlobalV::DIAGO_TYPE == "cg") xiaohui modify 2013-09-02 if(GlobalV::KS_SOLVER=="cg") //xiaohui add 2013-09-02 @@ -323,6 +327,7 @@ void diago_PAO_in_pw_k2(const int &ik, if (p_wf->init_wfc == "file") { ModuleBase::ComplexMatrix wfcatom(nbands, nbasis); + ModuleBase::Memory::record("wavefunc::wfcatom",nbands * nbasis * sizeof(std::complex)); std::stringstream filename; filename << GlobalV::global_readin_dir << "WAVEFUNC" << ik + 1 << ".dat"; bool result = ModuleIO::read_wfc_pw(filename.str(), wfc_basis, ik, p_wf->nkstot, wfcatom); @@ -406,6 +411,7 @@ void diago_PAO_in_pw_k2(const int &ik, else if (p_wf->init_wfc.substr(0, 6) == "atomic") { ModuleBase::ComplexMatrix wfcatom(starting_nw, nbasis); // added by zhengdy-soc + ModuleBase::Memory::record("wavefunc::wfcatom",starting_nw * nbasis * sizeof(std::complex)); if (GlobalV::test_wf) ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "starting_nw", starting_nw);