Fix bug which unconditionally enables damping (#9)

.github/workflows/build.yml

@@ -37,7 +37,7 @@ jobs:
         --slave /usr/bin/gcov gcov /usr/bin/gcov-${GCC_V}
 
     - name: Install meson
-      run: pip3 install meson ninja
+      run: pip3 install meson==0.56.2 ninja
 
     - name: Configure build
       run: meson setup _build

meson.build

@@ -17,7 +17,7 @@
 project(
   'mctc-gcp',
   'fortran',
-  version: '2.1.2',
+  version: '2.3.0',
   license: 'GPL-3.0-or-later',
   meson_version: '>=0.53',
   default_options: [
@@ -56,6 +56,7 @@ gcp_dep = declare_dependency(
 
 # Add applications
 subdir('app')
+subdir('old')
 
 # Package the license files
 gcp_lic = files(

old/main.f90

@@ -99,7 +99,7 @@ program gcp_main
 write(*,*)'|              **  g C P  **                |'
 write(*,*)'|  a geometrical counterpoise correction    |'
 write(*,*)'|     H.Kruse J.G.Brandenburg S.Grimme      |'
-write(*,*)'|          Version 2.02 Nov 2016            |'
+write(*,*)'|          Version 2.3.0 Feb 2021           |'
 write(*,*)'|                                           |'
 write(*,*)' ___________________________________________ '
 write(*,*)

old/meson.build

@@ -0,0 +1,22 @@
+# This file is part of mctc-gcp.
+# SPDX-Identifier: GPL-3.0-or-later
+#
+# mctc-gcp is free software: you can redistribute it and/or modify it under
+# the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# mctc-gcp is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with mctc-gcp.  If not, see <https://www.gnu.org/licenses/>.
+
+gcp_exe = executable(
+  'gcp',
+  sources: files('main.f90'),
+  dependencies: gcp_dep,
+  install: false,
+)

src/gcp.f90

@@ -72,7 +72,7 @@ subroutine gcp_call(n,xyz,lat,iz,gcp_e,gcp_g,gcp_glat,dograd,dohess,pbc,method,e
 dmp_exp=6.0d0   ! 6
 !default
 base=.false.
-damp=.true.
+damp=.false.
 
 !************************
 !* modify input string  *
@@ -109,6 +109,8 @@ subroutine gcp_call(n,xyz,lat,iz,gcp_e,gcp_g,gcp_glat,dograd,dohess,pbc,method,e
 srb=.true.
 rscal=10.00d0
 qscal=0.08d0
+case('r2scan3c','def2mtzvpp','mtzvpp')
+damp=.true.
 case default
 end select
 

src/gcp_version.f90

@@ -24,10 +24,10 @@ module gcp_version
 
 
    !> String representation of the mctc-gcp version
-   character(len=*), parameter :: gcp_version_string = "2.1.2"
+   character(len=*), parameter :: gcp_version_string = "2.3.0"
 
    !> Numeric representation of the mctc-gcp version
-   integer, parameter :: gcp_version_compact(3) = [2, 1, 2]
+   integer, parameter :: gcp_version_compact(3) = [2, 3, 0]
 
 
 contains

test/test_gcp_3c_methods.f90

@@ -101,7 +101,7 @@ subroutine test_hf3c(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "01")
-   call test_generic(error, mol, "hf3c", -0.10185940933506053_wp)
+   call test_generic(error, mol, "hf3c", -3.0475695153528881E-2_wp)
 
 end subroutine test_hf3c
 
@@ -166,7 +166,7 @@ subroutine test_hf3c_pbc(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "X23", "acetic")
-   call test_generic(error, mol, "hf3c", -0.39914501373759642_wp)
+   call test_generic(error, mol, "hf3c", -0.21073394289693193_wp)
 
 end subroutine test_hf3c_pbc
 

test/test_gcp_dft_methods.f90

@@ -101,7 +101,7 @@ subroutine test_dft_minis(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "13")
-   call test_generic(error, mol, "dft/minis", 2.8831779044393737E-2_wp)
+   call test_generic(error, mol, "dft/minis", 1.5921613343027519E-1_wp)
 
 end subroutine test_dft_minis
 
@@ -114,7 +114,7 @@ subroutine test_dft_minix(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "14")
-   call test_generic(error, mol, "dft/minix", 1.8191237759356119E-2_wp)
+   call test_generic(error, mol, "dft/minix", 1.0873902337093687E-1_wp)
 
 end subroutine test_dft_minix
 
@@ -127,7 +127,7 @@ subroutine test_dft_sv(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "15")
-   call test_generic(error, mol, "dft/sv", 8.9178105933847233E-3_wp)
+   call test_generic(error, mol, "dft/sv", 4.2061458290263622E-002_wp)
 
 end subroutine test_dft_sv
 
@@ -140,7 +140,7 @@ subroutine test_dft_def2sv_p(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "16")
-   call test_generic(error, mol, "dft/def2-sv(p)", 9.0695660381885229E-3_wp)
+   call test_generic(error, mol, "dft/def2-sv(p)", 3.6732928803962006E-2_wp)
 
 end subroutine test_dft_def2sv_p
 
@@ -153,7 +153,7 @@ subroutine test_dft_def2svp(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "17")
-   call test_generic(error, mol, "dft/def2-svp", 2.4834643199826180E-2_wp)
+   call test_generic(error, mol, "dft/def2-svp", 6.8082018400795294E-2_wp)
 
 end subroutine test_dft_def2svp
 
@@ -166,7 +166,7 @@ subroutine test_dft_dzp(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "18")
-   call test_generic(error, mol, "dft/dzp", 2.2195075119243783E-2_wp)
+   call test_generic(error, mol, "dft/dzp", 6.0859678618522664E-2_wp)
 
 end subroutine test_dft_dzp
 
@@ -179,7 +179,7 @@ subroutine test_dft_deftzvp(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "19")
-   call test_generic(error, mol, "dft/def-tzvp", 3.6258064909241677E-3_wp)
+   call test_generic(error, mol, "dft/def-tzvp", 1.0946847699932089E-2_wp)
 
 end subroutine test_dft_deftzvp
 
@@ -192,7 +192,7 @@ subroutine test_dft_def2tzvp(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "20")
-   call test_generic(error, mol, "dft/def2-tzvp", 3.9044561047188592E-3_wp)
+   call test_generic(error, mol, "dft/def2-tzvp", 9.8496583133859551E-3_wp)
 
 end subroutine test_dft_def2tzvp
 
@@ -205,7 +205,7 @@ subroutine test_dft_ccpvdz(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "21")
-   call test_generic(error, mol, "dft/cc-pvdz", 9.9649294926933245E-3_wp)
+   call test_generic(error, mol, "dft/cc-pvdz", 3.3952526484868496E-2_wp)
 
 end subroutine test_dft_ccpvdz
 
@@ -218,7 +218,7 @@ subroutine test_dft_augccpvdz(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "22")
-   call test_generic(error, mol, "dft/aug-cc-pvdz", 2.9849348931724447E-3_wp)
+   call test_generic(error, mol, "dft/aug-cc-pvdz", 5.9838861620780713E-3_wp)
 
 end subroutine test_dft_augccpvdz
 

test/test_gcp_hf_methods.f90

@@ -101,7 +101,7 @@ subroutine test_hf_minis(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "04")
-   call test_generic(error, mol, "hf/minis", 1.5336656998809515E-2_wp)
+   call test_generic(error, mol, "hf/minis", 7.6480869740597812E-2_wp)
 
 end subroutine test_hf_minis
 
@@ -114,7 +114,7 @@ subroutine test_hf_minix(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "05")
-   call test_generic(error, mol, "hf/minix", 1.8559832674618637E-2_wp)
+   call test_generic(error, mol, "hf/minix", 1.0104364899718374E-1_wp)
 
 end subroutine test_hf_minix
 
@@ -127,7 +127,7 @@ subroutine test_hf_sv(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "06")
-   call test_generic(error, mol, "hf/sv", 6.4701104644333107E-3_wp)
+   call test_generic(error, mol, "hf/sv", 2.6617114832609839E-2_wp)
 
 end subroutine test_hf_sv
 
@@ -140,7 +140,7 @@ subroutine test_hf_def2sv_p(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "07")
-   call test_generic(error, mol, "hf/def2-sv(p)", 1.5009548340274959E-2_wp)
+   call test_generic(error, mol, "hf/def2-sv(p)", 3.8517711151713638E-2_wp)
 
 end subroutine test_hf_def2sv_p
 
@@ -153,7 +153,7 @@ subroutine test_hf_def2svp(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "08")
-   call test_generic(error, mol, "hf/def2-svp", 1.8249078757662872E-2_wp)
+   call test_generic(error, mol, "hf/def2-svp", 3.7848835788317346E-2_wp)
 
 end subroutine test_hf_def2svp
 
@@ -166,7 +166,7 @@ subroutine test_hf_dzp(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "08")
-   call test_generic(error, mol, "hf/dzp", 2.4002048454141937E-2_wp)
+   call test_generic(error, mol, "hf/dzp", 4.3822089521084677E-2_wp)
 
 end subroutine test_hf_dzp
 
@@ -179,7 +179,7 @@ subroutine test_hf_deftzvp(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "09")
-   call test_generic(error, mol, "hf/def-tzvp", 4.9799363418100567E-3_wp)
+   call test_generic(error, mol, "hf/def-tzvp", 1.4409205281517200E-2_wp)
 
 end subroutine test_hf_deftzvp
 
@@ -192,7 +192,7 @@ subroutine test_hf_def2tzvp(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "10")
-   call test_generic(error, mol, "hf/def2-tzvp", 2.1614549442281130E-3_wp)
+   call test_generic(error, mol, "hf/def2-tzvp", 5.7102357181177616E-3_wp)
 
 end subroutine test_hf_def2tzvp
 
@@ -205,7 +205,7 @@ subroutine test_hf_ccpvdz(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "11")
-   call test_generic(error, mol, "hf/cc-pvdz", 9.5654476866715681E-3_wp)
+   call test_generic(error, mol, "hf/cc-pvdz", 2.8850619018747792E-2_wp)
 
 end subroutine test_hf_ccpvdz
 
@@ -218,7 +218,7 @@ subroutine test_hf_augccpvdz(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "MB16-43", "12")
-   call test_generic(error, mol, "hf/aug-cc-pvdz", 2.6289439007561133E-3_wp)
+   call test_generic(error, mol, "hf/aug-cc-pvdz", 4.8150616062504351E-3_wp)
 
 end subroutine test_hf_augccpvdz
 

test/test_gcp_pbc.f90

@@ -98,7 +98,7 @@ subroutine test_anthracene(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "X23", "anthracene")
-   call test_generic(error, mol, "hf3c", -0.92569438699860529_wp)
+   call test_generic(error, mol, "hf3c", -0.59161990455181912_wp)
 
 end subroutine test_anthracene
 
@@ -111,7 +111,7 @@ subroutine test_ethcar(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "X23", "ethcar")
-   call test_generic(error, mol, "hf3c", -0.26393725722798922_wp)
+   call test_generic(error, mol, "hf3c", -0.11814220512782711_wp)
 
 end subroutine test_ethcar
 
@@ -124,7 +124,7 @@ subroutine test_formamide(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "X23", "formamide")
-   call test_generic(error, mol, "hf3c", -0.29006658275561281_wp)
+   call test_generic(error, mol, "hf3c", -0.15500632261441180_wp)
 
 end subroutine test_formamide
 
@@ -137,7 +137,7 @@ subroutine test_hexdio(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "X23", "hexdio")
-   call test_generic(error, mol, "hf3c", -0.18028851452622813_wp)
+   call test_generic(error, mol, "hf3c", -4.4642369521389225E-002_wp)
 
 end subroutine test_hexdio
 
@@ -150,7 +150,7 @@ subroutine test_naph(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "X23", "naph")
-   call test_generic(error, mol, "hf3c", -1.3397571928969214_wp)
+   call test_generic(error, mol, "hf3c", -1.0399600000679481_wp)
 
 end subroutine test_naph
 
@@ -163,7 +163,7 @@ subroutine test_oxacb(error)
    type(structure_type) :: mol
 
    call get_structure(mol, "X23", "oxacb")
-   call test_generic(error, mol, "hf3c", -0.27269534244235344_wp)
+   call test_generic(error, mol, "hf3c", -0.15716399742412498_wp)
 
 end subroutine test_oxacb