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############################################################################### | ||
# - 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. | ||
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find_path(PEXSI_INCLUDE_DIR | ||
NAMES c_pexsi_interface.h | ||
HINTS ${PEXSI_DIR} | ||
PATH_SUFFIXES "include" | ||
) | ||
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find_library(PEXSI_LIBRARY | ||
NAMES pexsi | ||
HINTS ${PEXSI_DIR} | ||
PATH_SUFFIXES "lib" | ||
) | ||
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find_path(ParMETIS_INCLUDE_DIR | ||
NAMES metis.h parmetis.h | ||
HINTS ${ParMETIS_DIR} | ||
PATH_SUFFIXES "include" | ||
) | ||
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find_library(METIS_LIBRARY | ||
NAMES metis | ||
HINTS ${ParMETIS_DIR} | ||
PATH_SUFFIXES "lib" | ||
) | ||
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find_library(ParMETIS_LIBRARY | ||
NAMES parmetis | ||
HINTS ${ParMETIS_DIR} | ||
PATH_SUFFIXES "lib" | ||
) | ||
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find_library(SuperLU_DIST_LIBRARY | ||
NAMES superlu_dist | ||
HINTS ${SuperLU_DIST_DIR} | ||
PATH_SUFFIXES "lib" | ||
) | ||
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# 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) | ||
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# Copy the results to the output variables and target. | ||
mark_as_advanced(PEXSI_LIBRARY PEXSI_INCLUDE_DIR ParMETIS_LIBRARY SuperLU_DIST_LIBRARY) | ||
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INPUT_PARAMETERS | ||
#Parameters (1.General) | ||
suffix Si_rescaling | ||
calculation md | ||
nbands 20 | ||
symmetry 0 | ||
pseudo_dir ../../../tests/PP_ORB | ||
orbital_dir ../../../tests/PP_ORB | ||
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#Parameters (2.Iteration) | ||
ecutwfc 30 | ||
scf_thr 1e-5 | ||
scf_nmax 100 | ||
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#Parameters (3.Basis) | ||
basis_type lcao | ||
ks_solver pexsi | ||
gamma_only 1 | ||
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#Parameters (5.Mixing) | ||
mixing_type broyden | ||
mixing_beta 0.3 | ||
chg_extrap second-order | ||
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#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 |
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K_POINTS | ||
0 | ||
Gamma | ||
1 1 1 0 0 0 |
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ATOMIC_SPECIES | ||
Si 28.085 Si_ONCV_PBE-1.0.upf | ||
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NUMERICAL_ORBITAL | ||
Si_gga_8au_60Ry_2s2p1d.orb | ||
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LATTICE_CONSTANT | ||
1.8897270 # 1 Angstrom = 1.8897270 bohr | ||
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LATTICE_VECTORS | ||
5.43090 0.00000 0.00000 | ||
0.00000 5.43090 0.00000 | ||
0.00000 0.00000 5.43090 | ||
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ATOMIC_POSITIONS | ||
Direct | ||
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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 |
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INPUT_PARAMETERS | ||
suffix test | ||
ntype 1 | ||
nbands 200 | ||
pseudo_dir ../../../tests/PP_ORB | ||
orbital_dir ../../../tests/PP_ORB | ||
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calculation scf | ||
mixing_beta 0.4 | ||
basis_type lcao | ||
gamma_only 1 | ||
symmetry 0 | ||
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ecutwfc 60 | ||
lcao_dr 1e-3 | ||
scf_nmax 20 | ||
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ks_solver pexsi | ||
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pexsi_npole 40 |
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K_POINTS | ||
0 | ||
Gamma | ||
1 1 1 0 0 0 |
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