diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 8e62d34..88b3da2 100644 --- a/.github/workflows/build.yml +++ b/.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 diff --git a/meson.build b/meson.build index e82a48f..ec73488 100644 --- a/meson.build +++ b/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( diff --git a/old/main.f90 b/old/main.f90 index edf964a..78b4072 100644 --- a/old/main.f90 +++ b/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(*,*) diff --git a/old/meson.build b/old/meson.build new file mode 100644 index 0000000..e7a9015 --- /dev/null +++ b/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 . + +gcp_exe = executable( + 'gcp', + sources: files('main.f90'), + dependencies: gcp_dep, + install: false, +) diff --git a/src/gcp.f90 b/src/gcp.f90 index 4aa6c55..ddc8c71 100644 --- a/src/gcp.f90 +++ b/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 diff --git a/src/gcp_version.f90 b/src/gcp_version.f90 index 8a826c2..3c7d61b 100644 --- a/src/gcp_version.f90 +++ b/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 diff --git a/test/test_gcp_3c_methods.f90 b/test/test_gcp_3c_methods.f90 index f5f6061..debbdd1 100644 --- a/test/test_gcp_3c_methods.f90 +++ b/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 diff --git a/test/test_gcp_dft_methods.f90 b/test/test_gcp_dft_methods.f90 index a137020..1461cf7 100644 --- a/test/test_gcp_dft_methods.f90 +++ b/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 diff --git a/test/test_gcp_hf_methods.f90 b/test/test_gcp_hf_methods.f90 index 53763d2..f8b6bad 100644 --- a/test/test_gcp_hf_methods.f90 +++ b/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 diff --git a/test/test_gcp_pbc.f90 b/test/test_gcp_pbc.f90 index 3d17d96..e571bf1 100644 --- a/test/test_gcp_pbc.f90 +++ b/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