comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 14:15:19 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Fix dashboard code regressions (#5361)

Browse source 
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
This commit is contained in:
Dynamics of Condensed Matter 2026-06-08 00:57:56 +02:00 • committed by GitHub
parent 87942b8d46
commit aa8e65b1e0
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
7 changed files with 98 additions and 39 deletions
Download patch file Download diff file Expand all files Collapse all files

13
src/motion/cp_lbfgs_optimizer_gopt.F
View file

@ -227,8 +227,17 @@ CONTAINS
optimizer%dsave(29), optimizer%work_array(lenwa))
optimizer%x = x0
optimizer%task = 'START'
optimizer%wanted_relative_f_delta = wanted_relative_f_delta
optimizer%wanted_projected_gradient = wanted_projected_gradient
optimizer%i_work_array = 0
optimizer%isave = 0
optimizer%lower_bound = 0.0_dp
optimizer%upper_bound = 0.0_dp
optimizer%gradient = 0.0_dp
optimizer%dsave = 0.0_dp
optimizer%work_array = 0.0_dp
IF (PRESENT(wanted_relative_f_delta)) &
optimizer%wanted_relative_f_delta = wanted_relative_f_delta
IF (PRESENT(wanted_projected_gradient)) &
optimizer%wanted_projected_gradient = wanted_projected_gradient
optimizer%kind_of_bound = 0
IF (PRESENT(kind_of_bound)) optimizer%kind_of_bound = kind_of_bound
IF (PRESENT(lower_bound)) optimizer%lower_bound = lower_bound

14
src/pw/fft/fftw3_lib.F
View file

@ -1123,12 +1123,26 @@ CONTAINS
INTEGER :: in_offset, my_id, num_rows, out_offset, &
scal_offset
TYPE(C_PTR) :: fftw_plan
#if defined(__FFTW3)
COMPLEX(KIND=dp), DIMENSION(:), POINTER :: zin_slice, zout_slice
#endif
!------------------------------------------------------------------------------
my_id = 0
num_rows = plan%m
#if defined(__FFTW3)
IF (plan%m <= 1) THEN
stat = 1
CALL C_F_POINTER(C_LOC(zin(1)), zin_slice, [plan%n*plan%m])
CALL C_F_POINTER(C_LOC(zout(1)), zout_slice, [plan%n*plan%m])
CALL dfftw_execute_dft(plan%fftw_plan, zin_slice, zout_slice)
IF (scale /= 1.0_dp) CALL zdscal(plan%n*plan%m, scale, zout, 1)
RETURN
END IF
#endif
!$OMP PARALLEL DEFAULT(NONE), &
!$OMP PRIVATE(my_id,num_rows,in_offset,out_offset,scal_offset,fftw_plan), &
!$OMP SHARED(zin,zout), &

30
src/skala_torch_api.F
View file

@ -9,14 +9,19 @@
!> \brief Small CP2K wrapper around the SKALA TorchScript functional protocol.
! **************************************************************************************************
MODULE skala_torch_api
USE kinds, ONLY: default_string_length,&
dp
USE string_utilities, ONLY: uppercase
USE torch_api, ONLY: &
torch_dict_type, torch_model_forward_mol_tensor, torch_model_load, &
torch_model_read_metadata, torch_model_release, torch_model_type, &
torch_tensor_item_double, torch_tensor_release, torch_tensor_type, &
torch_tensor_weighted_sum
#if defined (__HAS_IEEE_EXCEPTIONS)
USE ieee_exceptions, ONLY: ieee_all, &
ieee_get_halting_mode, &
ieee_set_halting_mode
#endif
USE kinds, ONLY: default_string_length, &
dp
USE string_utilities, ONLY: uppercase
USE torch_api, ONLY: &
torch_dict_type, torch_model_forward_mol_tensor, torch_model_load, &
torch_model_read_metadata, torch_model_release, torch_model_type, &
torch_tensor_item_double, torch_tensor_release, torch_tensor_type, &
torch_tensor_weighted_sum
#include "./base/base_uses.f90"
IMPLICIT NONE
@ -132,7 +137,16 @@ CONTAINS
TYPE(torch_dict_type), INTENT(IN) :: inputs
TYPE(torch_tensor_type), INTENT(INOUT) :: exc_density
#if defined (__HAS_IEEE_EXCEPTIONS)
LOGICAL, DIMENSION(5) :: ieee_halt
CALL ieee_get_halting_mode(IEEE_ALL, ieee_halt)
CALL ieee_set_halting_mode(IEEE_ALL, .FALSE.)
#endif
CALL torch_model_forward_mol_tensor(model%torch_model, "get_exc_density", inputs, exc_density)
#if defined (__HAS_IEEE_EXCEPTIONS)
CALL ieee_set_halting_mode(IEEE_ALL, ieee_halt)
#endif
END SUBROUTINE skala_torch_model_get_exc_density

15
src/xas_tp_scf.F
View file

@ -415,7 +415,7 @@ CONTAINS
rac(3), rc(3), sto_state_overlap, &
uno_eps
REAL(KIND=dp), DIMENSION(:), POINTER :: all_evals, eigenvalues, uno_evals
REAL(KIND=dp), DIMENSION(:, :), POINTER :: vecbuffer, vecbuffer2
REAL(KIND=dp), DIMENSION(:, :), POINTER :: vecbuffer
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(cell_type), POINTER :: cell
TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: stogto_overlap
@ -437,7 +437,7 @@ CONTAINS
CALL timeset(routineN, handle)
NULLIFY (atomic_kind, dft_control, matrix_s, matrix_ks, qs_kind_set, kinetic)
NULLIFY (cell, particle_set, local_preconditioner, vecbuffer, vecbuffer2)
NULLIFY (cell, particle_set, local_preconditioner, vecbuffer)
NULLIFY (dft_control, loc_section, mos, mo_coeff, eigenvalues)
NULLIFY (centers_wfn, mykind_of_kind, qs_loc_env, localized_wfn_control, stogto_overlap)
NULLIFY (all_evals, all_vectors, excvec_coeff, excvec_overlap, uno_evals, para_env, blacs_env)
@ -470,8 +470,6 @@ CONTAINS
ALLOCATE (vecbuffer(1, nao))
vecbuffer = 0.0_dp
ALLOCATE (vecbuffer2(1, nao))
vecbuffer2 = 0.0_dp
natom = SIZE(particle_set, 1)
ALLOCATE (first_sgf(natom))
CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf)
@ -503,8 +501,6 @@ CONTAINS
my_kind = mykind_of_kind(ikind)
my_state = 0
CALL cp_fm_get_submatrix(mo_coeff, vecbuffer2, 1, my_state, &
nao, 1, transpose=.TRUE.)
! Rotate the wfn to get the eigenstate of the KS hamiltonian
! Only ispin=1 should be needed
@ -546,13 +542,15 @@ CONTAINS
my_state = istate
END IF
END IF
xas_estate = my_state
END DO ! istate
IF (my_state == 0) &
CPABORT("Could not identify the core state to be excited")
xas_estate = my_state
CALL get_mo_set(mos(my_spin), mo_coeff=mo_coeff)
CALL cp_fm_get_submatrix(mo_coeff, vecbuffer, 1, xas_estate, &
nao, 1, transpose=.TRUE.)
CALL cp_fm_set_submatrix(excvec_coeff, vecbuffer2, 1, 1, &
CALL cp_fm_set_submatrix(excvec_coeff, vecbuffer, 1, 1, &
nao, 1, transpose=.TRUE.)
!
END IF
@ -623,7 +621,6 @@ CONTAINS
END IF
DEALLOCATE (vecbuffer)
DEALLOCATE (vecbuffer2)
DEALLOCATE (centers_wfn, first_sgf)
CALL timestop(handle)

49
src/xc/xc_gauxc_interface.F
View file

@ -15,6 +15,12 @@ MODULE xc_gauxc_interface
USE iso_fortran_env, ONLY: &
error_unit
#if defined (__HAS_IEEE_EXCEPTIONS)
USE ieee_exceptions, ONLY: &
ieee_all, &
ieee_get_halting_mode, &
ieee_set_halting_mode
#endif
USE iso_c_binding, ONLY: &
c_associated, &
c_bool, &
@ -243,11 +249,12 @@ CONTAINS
#ifdef __GAUXC
CHARACTER(kind=c_char), POINTER :: s(:)
CHARACTER(len=32) :: stderr_env
INTEGER :: i, iw
INTEGER :: i, ierr, iw
LOGICAL :: print_to_stderr
INTEGER, PARAMETER :: status_message_length = 4096
iw = cp_logger_get_default_io_unit()
ierr = error_unit
CALL GET_ENVIRONMENT_VARIABLE("CP2K_GAUXC_STATUS_STDERR", stderr_env)
CALL uppercase(stderr_env)
SELECT CASE (TRIM(stderr_env))
@ -259,35 +266,35 @@ CONTAINS
print_to_stderr = .TRUE.
END SELECT
IF (iw > 0) THEN
WRITE (iw, '(a,1x,i0)') "GauXC returned with status code", status%status%code
WRITE (UNIT=iw, FMT='(a,1x,i0)') "GauXC returned with status code", status%status%code
IF (c_associated(status%status%message)) THEN
WRITE (iw, '(a)', ADVANCE='no') "GauXC status message: ["
WRITE (UNIT=iw, FMT='(a)', ADVANCE='no') "GauXC status message: ["
CALL c_f_pointer(status%status%message, s, [status_message_length])
DO i = 1, SIZE(s)
IF (s(i) == c_null_char) EXIT
WRITE (iw, '(A)', advance='no') s(i)
WRITE (UNIT=iw, FMT='(A)', ADVANCE='no') s(i)
END DO
WRITE (iw, '(a)') "]"
WRITE (UNIT=iw, FMT='(a)') "]"
ELSE
WRITE (iw, '(a)') "GauXC status message: [null]"
WRITE (UNIT=iw, FMT='(a)') "GauXC status message: [null]"
END IF
END IF
IF (print_to_stderr) THEN
WRITE (error_unit, '(a,1x,i0)') "GauXC returned with status code", status%status%code
WRITE (UNIT=ierr, FMT='(a,1x,i0)') "GauXC returned with status code", status%status%code
IF (c_associated(status%status%message)) THEN
WRITE (error_unit, '(a)', ADVANCE='no') "GauXC status message: ["
WRITE (UNIT=ierr, FMT='(a)', ADVANCE='no') "GauXC status message: ["
CALL c_f_pointer(status%status%message, s, [status_message_length])
DO i = 1, SIZE(s)
IF (s(i) == c_null_char) EXIT
WRITE (error_unit, '(A)', advance='no') s(i)
WRITE (UNIT=ierr, FMT='(A)', ADVANCE='no') s(i)
END DO
WRITE (error_unit, '(a)') "]"
WRITE (UNIT=ierr, FMT='(a)') "]"
ELSE
WRITE (error_unit, '(a)') "GauXC status message: [null]"
WRITE (UNIT=ierr, FMT='(a)') "GauXC status message: [null]"
END IF
END IF
#else
@ -724,6 +731,9 @@ CONTAINS
LOGICAL :: use_onedft
#ifdef GAUXC_HAS_ONEDFT
REAL(c_double), ALLOCATABLE, DIMENSION(:, :) :: density_zeta_zero
#if defined (__HAS_IEEE_EXCEPTIONS)
LOGICAL, DIMENSION(5) :: ieee_halt
#endif
INTEGER :: omp_max_threads_restore
#endif
@ -748,6 +758,10 @@ CONTAINS
! OneDFT may change the OpenMP team size for later parallel regions.
! Restore max threads only; omp_get_num_threads() is 1 here.
omp_max_threads_restore = omp_get_max_threads()
#if defined (__HAS_IEEE_EXCEPTIONS)
CALL ieee_get_halting_mode(IEEE_ALL, ieee_halt)
CALL ieee_set_halting_mode(IEEE_ALL, .FALSE.)
#endif
IF (.NOT. ALLOCATED(res%vxc_zeta)) THEN
ALLOCATE (res%vxc_zeta, mold=density_scalar)
ELSE
@ -780,6 +794,9 @@ CONTAINS
res%vxc_scalar, &
res%vxc_zeta)
END IF
#if defined (__HAS_IEEE_EXCEPTIONS)
CALL ieee_set_halting_mode(IEEE_ALL, ieee_halt)
#endif
CALL omp_set_num_threads(omp_max_threads_restore)
GAUXC_RETURN_IF_ERROR(status)
RETURN
@ -863,6 +880,9 @@ CONTAINS
LOGICAL :: use_onedft
#ifdef GAUXC_HAS_ONEDFT
REAL(c_double), ALLOCATABLE, DIMENSION(:, :) :: density_zeta_zero
#if defined (__HAS_IEEE_EXCEPTIONS)
LOGICAL, DIMENSION(5) :: ieee_halt
#endif
INTEGER :: omp_max_threads_restore
#endif
@ -883,6 +903,10 @@ CONTAINS
! OneDFT may change the OpenMP team size for later parallel regions.
! Restore max threads only; omp_get_num_threads() is 1 here.
omp_max_threads_restore = omp_get_max_threads()
#if defined (__HAS_IEEE_EXCEPTIONS)
CALL ieee_get_halting_mode(IEEE_ALL, ieee_halt)
CALL ieee_set_halting_mode(IEEE_ALL, .FALSE.)
#endif
IF (nspins == 1) THEN
ALLOCATE (density_zeta_zero, mold=density_scalar)
density_zeta_zero = 0._dp
@ -904,6 +928,9 @@ CONTAINS
TRIM(model), &
res%exc_grad)
END IF
#if defined (__HAS_IEEE_EXCEPTIONS)
CALL ieee_set_halting_mode(IEEE_ALL, ieee_halt)
#endif
CALL omp_set_num_threads(omp_max_threads_restore)
GAUXC_RETURN_IF_ERROR(status)
RETURN

14
tests/QS/regtest-gauxc/H2_SKALA_CDFT_CI.inp
View file

@ -45,10 +45,9 @@
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
CHARGE 1
MULTIPLICITY 2
MULTIPLICITY 1
POTENTIAL_FILE_NAME GTH_POTENTIALS
UKS TRUE
UKS FALSE
&MGRID
CUTOFF 150
REL_CUTOFF 30
@ -60,7 +59,7 @@
EPS_DEFAULT 1.0E-8
EXTRAPOLATION USE_PREV_WF
&CDFT
STRENGTH -0.110488603068
STRENGTH -0.058519779875
TARGET 0.2
TYPE_OF_CONSTRAINT BECKE
&ATOM_GROUP
@ -109,10 +108,9 @@
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
CHARGE 1
MULTIPLICITY 2
MULTIPLICITY 1
POTENTIAL_FILE_NAME GTH_POTENTIALS
UKS TRUE
UKS FALSE
&MGRID
CUTOFF 150
REL_CUTOFF 30
@ -124,7 +122,7 @@
EPS_DEFAULT 1.0E-8
EXTRAPOLATION USE_PREV_WF
&CDFT
STRENGTH 0.110488603068
STRENGTH 0.058519779627
TARGET -0.2
TYPE_OF_CONSTRAINT BECKE
&ATOM_GROUP

2
tests/QS/regtest-gauxc/TEST_FILES.toml
View file

@ -57,7 +57,7 @@
"H2_GAPW_SKALA_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.974637831482592}]
"H2_SKALA_CDFT.inp" = [{matcher="M071", tol=1e-3, ref=0.216557647288}]
"H2_GAPW_SKALA_CDFT.inp" = [{matcher="M071", tol=1e-3, ref=0.217417757774}]
"H2_SKALA_CDFT_CI.inp" = [{matcher="M077", tol=1e-8, ref=-0.703751746408790}]
"H2_SKALA_CDFT_CI.inp" = [{matcher="M077", tol=5e-8, ref=-1.39020335005227}]
"H2_PBE_CDFT_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157232743213941},
{matcher="M071", tol=1e-8, ref=0.197625731046}]
"H2_ONEDFT_PBE_CDFT.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157229554329094},