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patch (#46545)

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Rocco Meli 2024-09-24 15:52:44 +02:00 committed by GitHub
parent 1c6b6d0a08
commit 8471b1b471
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56
var/spack/repos/builtin/packages/cp2k/d4-dispersion-bugfix-2024.3.patch Normal file
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@ -0,0 +1,56 @@
diff --git a/src/qs_dispersion_d4.F b/src/qs_dispersion_d4.F
index 74df989b4..e513ed435 100644
--- a/src/qs_dispersion_d4.F
+++ b/src/qs_dispersion_d4.F
@@ -26,6 +26,7 @@ MODULE qs_dispersion_d4
#endif
USE kinds, ONLY: dp
USE particle_types, ONLY: particle_type
+ USE periodic_table, ONLY: get_ptable_info, ptable
USE qs_dispersion_types, ONLY: qs_dispersion_type
USE qs_force_types, ONLY: qs_force_type
USE message_passing, ONLY: mp_para_env_type
@@ -76,7 +77,8 @@ CONTAINS
TYPE(structure_type) :: mol
TYPE(realspace_cutoff) :: cutoff
- INTEGER :: iatom, natom, ind_atom
+ LOGICAL :: found
+ INTEGER :: iatom, natom, ind_atom, zatom
INTEGER, ALLOCATABLE, DIMENSION(:) :: el_num
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: gradient, xyz
REAL(KIND=dp), DIMENSION(3, 3) :: stress
@@ -94,7 +96,9 @@ CONTAINS
DO iatom = 1, natom
xyz(:, iatom) = particle_set(iatom)%r(:)
CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
- el_num(iatom) = ikind
+ CALL get_ptable_info(particle_set(iatom)%atomic_kind%element_symbol, &
+ ielement=zatom, found=found)
+ el_num(iatom) = zatom
END DO
!get information about cell / lattice
@@ -125,7 +129,7 @@ CONTAINS
IF (para_env%num_pe > 1 .AND. para_env%mepos > 0) virial = 0.00_dp
END IF
DO iatom = 1, natom
- ikind = el_num(iatom)
+ CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
ind_atom = atom_of_kind(iatom)
force(ikind)%dispersion(:, ind_atom) = force(ikind)%dispersion(:, ind_atom) + gradient(:, iatom)
END DO
diff --git a/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES
index 047421204..c817677df 100644
--- a/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES
+++ b/tests/QS/regtest-dft-vdw-corr-4/TEST_FILES
@@ -3,7 +3,7 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
-pbe_dftd4.inp 33 1.0E-14 -0.00141644869634
+pbe_dftd4.inp 33 1.0E-14 -0.00283102230260
pbe_dftd4_force.inp 72 1.0E-07 0.00007217
-pbe_dftd4_stress.inp 31 1.0E-07 -5.16289312880E-03
+pbe_dftd4_stress.inp 31 1.0E-07 -2.14003785359E-02
#EOF

5
var/spack/repos/builtin/packages/cp2k/package.py
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@ -362,6 +362,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
# These patches backport 2023.x fixes to previous versions
patch("backport_avoid_null_2022.x.patch", when="@2022.1:2022.2 %aocc@:4.0")
patch("backport_avoid_null_9.1.patch", when="@9.1 %aocc@:4.0")
patch("cmake-fixes-2023.2.patch", when="@2023.2 build_system=cmake")
# Allow compilation with build_type=RelWithDebInfo and build_type=MinSizeRel
@ -369,6 +370,10 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
# The patch applies https://github.com/cp2k/cp2k/pull/3251 to version 2024.1
patch("cmake-relwithdebinfo-2024.1.patch", when="@2024.1 build_system=cmake")
# Bugfix for D4 dispersion correction in CP2K 2024.3
# https://github.com/cp2k/cp2k/issues/3688
patch("d4-dispersion-bugfix-2024.3.patch", when="@2024.3")
# Patch for an undefined constant due to incompatible changes in ELPA
@when("@9.1:2022.2 +elpa")
def patch(self):