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Fix GauXC GAPW pseudopotential corrections

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Enable GauXC MODEL NONE for pseudopotential GAPW/GAPW_XC one-center corrections through mapped LibXC evaluations, skip empty-core GTH one-center terms, and keep the conventional GauXC RKS density normalization intact.

Refresh native-grid GAPW GTH/ECP regression references after the force, virial, and k-point fixes.

Checks on spark: cmake --build build-host -j20; QS/regtest-gauxc-api 7/7; QS/regtest-gauxc-gapw-gth 8/8; broad pre-format smoke QS/regtest-gauxc-* 113/113.
This commit is contained in:
Thomas Kuehne 2026-07-05 15:20:56 +02:00 • committed by Thomas D. Kuehne
parent c1999f7008
commit b501a6d18c
10 changed files with 251 additions and 53 deletions
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27
src/qs_ks_methods.F
View file

@ -143,6 +143,7 @@ MODULE qs_ks_methods
get_gauxc_section,&
xc_section_uses_native_skala_grid
USE smeagol_interface, ONLY: smeagol_shift_v_hartree
USE string_utilities, ONLY: uppercase
USE surface_dipole, ONLY: calc_dipsurf_potential
USE tblite_ks_matrix, ONLY: build_tblite_ks_matrix
USE virial_types, ONLY: virial_type
@ -199,14 +200,15 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_ks_build_kohn_sham_matrix'
CHARACTER(len=default_string_length) :: name
CHARACTER(len=default_string_length) :: gauxc_model_name, name
INTEGER :: ace_rebuild_frequency, atom_a, handle, &
iatom, ikind, img, ispin, natom, &
nimages, nspins, output_unit
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
LOGICAL :: ace_active, do_adiabatic_rescaling, do_ddapc, do_hfx, do_kpoints, do_ppl, dokp, &
gapw, gapw_xc, just_energy_xc, lrigpw, my_print, native_grid_diagnostics, &
native_grid_use_cuda, native_skala_restore_exc, rigpw, use_gauxc_matrix, use_virial
gapw, gapw_xc, gauxc_model_none, just_energy_xc, lrigpw, my_print, &
native_grid_diagnostics, native_grid_use_cuda, native_skala_restore_exc, rigpw, &
use_gauxc_matrix, use_virial
LOGICAL, SAVE :: native_grid_cpu_kpoints_warned = .FALSE.
REAL(KIND=dp) :: ecore_ppl, edisp, ee_ener, ekin_mol, &
mulliken_order_p, &
@ -922,12 +924,19 @@ CONTAINS
NULLIFY (rho1)
IF (dft_control%use_gauxc .AND. (gapw .OR. gapw_xc) .AND. &
.NOT. xc_section_uses_native_skala_grid(xc_section)) THEN
! Molecular GauXC evaluates the XC term outside xc_derivatives.
! The accurate-XCINT force correction would otherwise try to
! evaluate the GAUXC section through CP2K's local functional path.
! Native-grid SKALA can provide this correction through the
! CP2K grid path and needs it for GAPW_XC force consistency.
CONTINUE
gauxc_model_none = .FALSE.
gauxc_section => get_gauxc_section(xc_section)
IF (ASSOCIATED(gauxc_section)) THEN
CALL section_vals_val_get(gauxc_section, "MODEL", c_val=gauxc_model_name)
gauxc_model_name = ADJUSTL(gauxc_model_name)
CALL uppercase(gauxc_model_name)
gauxc_model_none = (TRIM(gauxc_model_name) == "" .OR. &
TRIM(gauxc_model_name) == "NONE")
END IF
IF (gauxc_model_none .AND. &
(gapw_xc .OR. gauxc_gapw_has_paw_pseudopotentials(qs_kind_set))) THEN
CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section)
END IF
ELSE
CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section)
END IF

20
src/qs_vxc_atom.F
View file

@ -15,6 +15,8 @@ MODULE qs_vxc_atom
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type
USE cp_control_types, ONLY: dft_control_type
USE external_potential_types, ONLY: gth_potential_type,&
sgp_potential_type
USE input_constants, ONLY: xc_none
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
@ -120,14 +122,16 @@ CONTAINS
INTEGER :: bo(2), gapw_density_partition, handle, &
iat, iatom, idir, ikind, ir, jdir, &
myfun, na, natom, nr, nspins, num_pe
myfun, na, natom, nr, nspins, num_pe, &
zatom
INTEGER, DIMENSION(2, 3) :: bounds
INTEGER, DIMENSION(:), POINTER :: atom_list
LOGICAL :: accint, donlcc, evaluate_hard, evaluate_soft, gradient_f, lsd, &
my_calculate_forces, nlcc, paw_atom, skala_atom_grid, tau_f, use_virial
REAL(dp) :: agr, alpha, density_cut, exc_h, exc_s, &
gradient_cut, &
my_adiabatic_rescale_factor, tau_cut
my_adiabatic_rescale_factor, tau_cut, &
zeff
REAL(dp), DIMENSION(1, 1, 1) :: tau_d
REAL(dp), DIMENSION(1, 1, 1, 1) :: rho_d
REAL(dp), DIMENSION(3) :: skala_atom_force_h, skala_atom_force_s
@ -140,6 +144,7 @@ CONTAINS
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(dft_control_type), POINTER :: dft_control
TYPE(grid_atom_type), POINTER :: grid_atom
TYPE(gth_potential_type), POINTER :: gth_potential
TYPE(gto_basis_set_type), POINTER :: basis_1c
TYPE(harmonics_atom_type), POINTER :: harmonics
TYPE(mp_para_env_type), POINTER :: para_env
@ -151,6 +156,7 @@ CONTAINS
TYPE(rho_atom_type), DIMENSION(:), POINTER :: my_rho_atom_set
TYPE(rho_atom_type), POINTER :: rho_atom
TYPE(section_vals_type), POINTER :: input, my_xc_section, xc_fun_section
TYPE(sgp_potential_type), POINTER :: sgp_potential
TYPE(tau_basis_cache_type) :: tau_basis_cache
TYPE(virial_type), POINTER :: virial
TYPE(xc_derivative_set_type) :: deriv_set
@ -165,6 +171,7 @@ CONTAINS
NULLIFY (my_kind_set)
NULLIFY (atomic_kind_set)
NULLIFY (grid_atom)
NULLIFY (gth_potential)
NULLIFY (force)
NULLIFY (harmonics)
NULLIFY (input)
@ -173,6 +180,7 @@ CONTAINS
NULLIFY (rho_atom)
NULLIFY (my_rho_atom_set)
NULLIFY (rho_nlcc)
NULLIFY (sgp_potential)
NULLIFY (virial)
my_calculate_forces = .FALSE.
IF (PRESENT(calculate_forces)) my_calculate_forces = calculate_forces
@ -250,11 +258,17 @@ CONTAINS
DO ikind = 1, SIZE(atomic_kind_set)
CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
NULLIFY (gth_potential, sgp_potential)
CALL get_qs_kind(my_kind_set(ikind), paw_atom=paw_atom, &
harmonics=harmonics, grid_atom=grid_atom)
gth_potential=gth_potential, harmonics=harmonics, &
grid_atom=grid_atom, sgp_potential=sgp_potential, &
zatom=zatom, zeff=zeff)
CALL get_qs_kind(my_kind_set(ikind), basis_set=basis_1c, basis_type="GAPW_1C")
IF (.NOT. paw_atom) CYCLE
IF (skala_atom_grid .AND. &
(ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) .AND. &
ABS(zeff - REAL(zatom, dp)) <= 1.0E-10_dp) CYCLE
nr = grid_atom%nr
na = grid_atom%ng_sphere

11
src/torch_c_api.cpp
View file

@ -7,6 +7,7 @@
#if defined(__LIBTORCH)
#include <ATen/Parallel.h>
#include <c10/core/DeviceGuard.h>
#include <torch/csrc/api/include/torch/cuda.h>
#include <torch/script.h>
@ -47,6 +48,16 @@ private:
******************************************************************************/
static bool use_cuda_if_available = true;
class TorchCpuThreadGuard {
public:
TorchCpuThreadGuard() {
at::set_num_threads(1);
at::set_num_interop_threads(1);
}
};
static TorchCpuThreadGuard torch_cpu_thread_guard;
static torch::Device get_device() {
if (!use_cuda_if_available || !torch::cuda::is_available()) {
return torch::kCPU;

147
src/xc/xc_derivatives.F
View file

@ -11,7 +11,9 @@ MODULE xc_derivatives
USE input_section_types, ONLY: section_vals_get_subs_vals2,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE kinds, ONLY: default_string_length,&
dp
USE string_utilities, ONLY: uppercase
USE xc_b97, ONLY: b97_lda_eval,&
b97_lda_info,&
b97_lsd_eval,&
@ -281,9 +283,14 @@ CONTAINS
CALL pbe_lda_info(functional, reference, shortform, needs, max_deriv)
END IF
CASE ("GAUXC")
CALL skala_info(functional, lsd, reference, shortform, needs, max_deriv)
! Note: SKALA functional routes through apply_gauxc in qs_ks_methods.F
! when USE_GAUXC = .TRUE. (requires dft_control%use_gauxc to be set)
IF (gauxc_model_none_selected(functional)) THEN
CALL gauxc_model_none_xc_info(functional, lsd, reference, shortform, &
needs, max_deriv, print_warn)
ELSE
CALL skala_info(functional, lsd, reference, shortform, needs, max_deriv)
! Note: SKALA functional routes through apply_gauxc in qs_ks_methods.F
! when USE_GAUXC = .TRUE. (requires dft_control%use_gauxc to be set)
END IF
CASE ("XWPBE")
IF (lsd) THEN
CALL xwpbe_lsd_info(reference, shortform, needs, max_deriv)
@ -507,7 +514,11 @@ CONTAINS
CALL pbe_lda_eval(rho_set, deriv_set, deriv_order, functional)
END IF
CASE ("GAUXC")
CPABORT(abort_message_skala)
IF (gauxc_model_none_selected(functional)) THEN
CALL gauxc_model_none_xc_eval(functional, lsd, rho_set, deriv_set, deriv_order)
ELSE
CPABORT(abort_message_skala)
END IF
CASE ("XWPBE")
IF (lsd) THEN
CALL xwpbe_lsd_eval(rho_set, deriv_set, deriv_order, functional)
@ -552,6 +563,132 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE xc_functional_eval
! **************************************************************************************************
!> \brief true for GAUXC sections that wrap a conventional LibXC functional
!> \param functional the GAUXC section
!> \return whether MODEL NONE is active
! **************************************************************************************************
FUNCTION gauxc_model_none_selected(functional)
TYPE(section_vals_type), POINTER :: functional
LOGICAL :: gauxc_model_none_selected
CHARACTER(LEN=default_string_length) :: model_key, model_name
CALL section_vals_val_get(functional, "MODEL", c_val=model_name)
model_key = ADJUSTL(model_name)
CALL uppercase(model_key)
gauxc_model_none_selected = (TRIM(model_key) == "" .OR. TRIM(model_key) == "NONE")
END FUNCTION gauxc_model_none_selected
! **************************************************************************************************
!> \brief map GAUXC MODEL NONE shorthand names to LibXC exchange/correlation components
!> \param functional the GAUXC section
!> \param xc_fun_name the GAUXC FUNCTIONAL value
!> \param libxc_names LibXC section names to evaluate and add
!> \param nfunc number of LibXC components
! **************************************************************************************************
SUBROUTINE gauxc_model_none_libxc_names(functional, xc_fun_name, libxc_names, nfunc)
TYPE(section_vals_type), POINTER :: functional
CHARACTER(LEN=*), INTENT(OUT) :: xc_fun_name
CHARACTER(LEN=*), DIMENSION(:), INTENT(OUT) :: libxc_names
INTEGER, INTENT(OUT) :: nfunc
CHARACTER(LEN=default_string_length) :: xc_key
CALL section_vals_val_get(functional, "FUNCTIONAL", c_val=xc_fun_name)
xc_key = ADJUSTL(xc_fun_name)
CALL uppercase(xc_key)
libxc_names(:) = ""
SELECT CASE (TRIM(xc_key))
CASE ("PBE")
nfunc = 2
libxc_names(1) = "GGA_X_PBE"
libxc_names(2) = "GGA_C_PBE"
CASE ("TPSS")
nfunc = 2
libxc_names(1) = "MGGA_X_TPSS"
libxc_names(2) = "MGGA_C_TPSS"
CASE ("R2SCAN")
nfunc = 2
libxc_names(1) = "MGGA_X_R2SCAN"
libxc_names(2) = "MGGA_C_R2SCAN"
CASE default
CPABORT("GAUXC MODEL NONE one-center GAPW corrections currently know PBE, TPSS, and R2SCAN.")
END SELECT
END SUBROUTINE gauxc_model_none_libxc_names
! **************************************************************************************************
!> \brief needs information for GAUXC MODEL NONE one-center GAPW corrections
!> \param functional the GAUXC section
!> \param lsd whether spin-polarized derivatives are needed
!> \param reference reference string for the wrapped functional
!> \param shortform short name for printout
!> \param needs density ingredients needed by the wrapped functional
!> \param max_deriv maximum implemented derivative order
!> \param print_warn whether LibXC should print development warnings
! **************************************************************************************************
SUBROUTINE gauxc_model_none_xc_info(functional, lsd, reference, shortform, &
needs, max_deriv, print_warn)
TYPE(section_vals_type), POINTER :: functional
LOGICAL, INTENT(in) :: lsd
CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
INTEGER, INTENT(out), OPTIONAL :: max_deriv
LOGICAL, INTENT(IN), OPTIONAL :: print_warn
CHARACTER(LEN=default_string_length) :: libxc_names(2), xc_fun_name
INTEGER :: ifunc, max_deriv_i, max_deriv_min, nfunc
CALL gauxc_model_none_libxc_names(functional, xc_fun_name, libxc_names, nfunc)
max_deriv_min = HUGE(max_deriv_min)
DO ifunc = 1, nfunc
IF (lsd) THEN
CALL libxc_lsd_info(functional, needs=needs, max_deriv=max_deriv_i, &
print_warn=print_warn, &
func_name_override=TRIM(libxc_names(ifunc)))
ELSE
CALL libxc_lda_info(functional, needs=needs, max_deriv=max_deriv_i, &
print_warn=print_warn, &
func_name_override=TRIM(libxc_names(ifunc)))
END IF
max_deriv_min = MIN(max_deriv_min, max_deriv_i)
END DO
IF (PRESENT(max_deriv)) max_deriv = max_deriv_min
IF (PRESENT(reference)) &
reference = "Functional computed by GauXC (underlying: "//TRIM(xc_fun_name)//")"
IF (PRESENT(shortform)) shortform = "GAUXC ("//TRIM(xc_fun_name)//")"
END SUBROUTINE gauxc_model_none_xc_info
! **************************************************************************************************
!> \brief one-center GAPW correction evaluation for GAUXC MODEL NONE
!> \param functional the GAUXC section
!> \param lsd whether spin-polarized derivatives are evaluated
!> \param rho_set density ingredients
!> \param deriv_set derivative accumulator
!> \param deriv_order derivative order to evaluate
! **************************************************************************************************
SUBROUTINE gauxc_model_none_xc_eval(functional, lsd, rho_set, deriv_set, deriv_order)
TYPE(section_vals_type), POINTER :: functional
LOGICAL, INTENT(in) :: lsd
TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
INTEGER, INTENT(IN) :: deriv_order
CHARACTER(LEN=default_string_length) :: libxc_names(2), xc_fun_name
INTEGER :: ifunc, nfunc
CALL gauxc_model_none_libxc_names(functional, xc_fun_name, libxc_names, nfunc)
DO ifunc = 1, nfunc
IF (lsd) THEN
CALL libxc_lsd_eval(rho_set, deriv_set, deriv_order, functional, &
func_name_override=TRIM(libxc_names(ifunc)))
ELSE
CALL libxc_lda_eval(rho_set, deriv_set, deriv_order, functional, &
func_name_override=TRIM(libxc_names(ifunc)))
END IF
END DO
END SUBROUTINE gauxc_model_none_xc_eval
! **************************************************************************************************
!> \brief ...
!> \param functionals a section containing the functional combination to be

7
src/xc/xc_gauxc_functional.F
View file

@ -1146,13 +1146,6 @@ CONTAINS
CALL uppercase(gradient_runtime_key)
use_gauxc_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE")
use_skala_model = (INDEX(TRIM(model_key), "SKALA") > 0)
IF (gapw_pseudopotentials .AND. .NOT. use_gauxc_model) THEN
CALL cp_abort(__LOCATION__, &
"GauXC with METHOD GAPW/GAPW_XC and pseudopotentials is supported only for "// &
"Skala-style models that replace the molecular XC term. "// &
"Use POTENTIAL ALL for local/semi-local GauXC GAPW validation or METHOD GPW "// &
"with pseudopotentials.")
END IF
IF (gapw_pseudopotentials .AND. use_gauxc_model .AND. .NOT. dft_control%qs_control%gapw_xc .AND. &
.NOT. gapw_paw_pseudopotentials .AND. para_env%mepos == 0 .AND. ASSOCIATED(scf_env)) THEN
IF (scf_env%iter_count == 1) THEN

4
src/xc/xc_gauxc_interface.F
View file

@ -809,10 +809,6 @@ CONTAINS
END IF
IF (nspins == 1) THEN
! xmat factor 2 is applied by both CP2K and GauXC
! "unapply" it here to even things back out.
! This is NOT necessary in the Skala branch.
density_scalar = 0.5_dp*density_scalar
CALL gauxc_integrator_eval_exc_vxc_rks( &
status%status, &
integrator%integrator, &

66
src/xc/xc_libxc.F
View file

@ -307,9 +307,11 @@ CONTAINS
!> true (does not set the unneeded components to false)
!> \param max_deriv maximum implemented derivative of the xc functional
!> \param print_warn whether to print warning about development status of a functional
!> \param func_name_override optional LibXC functional name overriding the section name
!> \author F. Tran
! **************************************************************************************************
SUBROUTINE libxc_lda_info(libxc_params, reference, shortform, needs, max_deriv, print_warn)
SUBROUTINE libxc_lda_info(libxc_params, reference, shortform, needs, max_deriv, print_warn, &
func_name_override)
TYPE(section_vals_type), POINTER :: libxc_params
CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
@ -317,6 +319,7 @@ CONTAINS
INTENT(inout), OPTIONAL :: needs
INTEGER, INTENT(out), OPTIONAL :: max_deriv
LOGICAL, INTENT(IN), OPTIONAL :: print_warn
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: func_name_override
#if defined (__LIBXC)
CHARACTER(LEN=128) :: s1, s2
@ -326,8 +329,13 @@ CONTAINS
TYPE(xc_f03_func_t) :: xc_func
TYPE(xc_f03_func_info_t) :: xc_info
func_name = libxc_params%section%name
CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale)
IF (PRESENT(func_name_override)) THEN
func_name = func_name_override
func_scale = 1.0_dp
ELSE
func_name = libxc_params%section%name
CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale)
END IF
CALL cite_reference(Marques2012)
CALL cite_reference(Lehtola2018)
@ -398,6 +406,7 @@ CONTAINS
MARK_USED(needs)
MARK_USED(max_deriv)
MARK_USED(print_warn)
MARK_USED(func_name_override)
CALL cp_abort(__LOCATION__, "Unknown functional! If you are asking "// &
"for a functional of the LibXC library, "// &
@ -415,9 +424,11 @@ CONTAINS
!> true (does not set the unneeded components to false)
!> \param max_deriv maximum implemented derivative of the xc functional
!> \param print_warn whether to print warning about development status of a functional
!> \param func_name_override optional LibXC functional name overriding the section name
!> \author F. Tran
! **************************************************************************************************
SUBROUTINE libxc_lsd_info(libxc_params, reference, shortform, needs, max_deriv, print_warn)
SUBROUTINE libxc_lsd_info(libxc_params, reference, shortform, needs, max_deriv, print_warn, &
func_name_override)
TYPE(section_vals_type), POINTER :: libxc_params
CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
@ -425,6 +436,7 @@ CONTAINS
INTENT(inout), OPTIONAL :: needs
INTEGER, INTENT(out), OPTIONAL :: max_deriv
LOGICAL, INTENT(IN), OPTIONAL :: print_warn
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: func_name_override
#if defined (__LIBXC)
CHARACTER(LEN=128) :: s1, s2
@ -434,8 +446,13 @@ CONTAINS
TYPE(xc_f03_func_t) :: xc_func
TYPE(xc_f03_func_info_t) :: xc_info
func_name = libxc_params%section%name
CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale)
IF (PRESENT(func_name_override)) THEN
func_name = func_name_override
func_scale = 1.0_dp
ELSE
func_name = libxc_params%section%name
CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale)
END IF
CALL cite_reference(Marques2012)
CALL cite_reference(Lehtola2018)
@ -508,6 +525,7 @@ CONTAINS
MARK_USED(needs)
MARK_USED(max_deriv)
MARK_USED(print_warn)
MARK_USED(func_name_override)
CALL cp_abort(__LOCATION__, "Unknown functional! If you are "// &
"asking for a functional of the LibXC library, "// &
@ -542,14 +560,16 @@ CONTAINS
!> if positive all the derivatives up to the given degree are evaluated,
!> if negative only the given degree is calculated
!> \param libxc_params input parameter (functional name, scaling and parameters)
!> \param func_name_override optional LibXC functional name overriding the section name
!> \author F. Tran
! **************************************************************************************************
SUBROUTINE libxc_lda_eval(rho_set, deriv_set, grad_deriv, libxc_params)
SUBROUTINE libxc_lda_eval(rho_set, deriv_set, grad_deriv, libxc_params, func_name_override)
TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
INTEGER, INTENT(in) :: grad_deriv
TYPE(section_vals_type), POINTER :: libxc_params
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: func_name_override
#if defined (__LIBXC)
CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lda_eval'
@ -574,15 +594,22 @@ CONTAINS
NULLIFY (dummy)
NULLIFY (rho, norm_drho, laplace_rho, tau)
func_name = libxc_params%section%name
CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale)
IF (PRESENT(func_name_override)) THEN
func_name = func_name_override
func_scale = 1.0_dp
ELSE
func_name = libxc_params%section%name
CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale)
END IF
IF (ABS(func_scale - 1.0_dp) < 1.0e-10_dp) func_scale = 1.0_dp
func_id = xc_libxc_wrap_functional_get_number(func_name)
CALL xc_f03_func_init(xc_func, func_id, XC_UNPOLARIZED)
xc_info = xc_f03_func_get_info(xc_func)
CALL xc_libxc_wrap_functional_set_params(xc_func, xc_info, libxc_params, no_exc)
no_exc = .FALSE.
IF (.NOT. PRESENT(func_name_override)) &
CALL xc_libxc_wrap_functional_set_params(xc_func, xc_info, libxc_params, no_exc)
CALL xc_rho_set_get(rho_set, can_return_null=.TRUE., &
rho=rho, norm_drho=norm_drho, laplace_rho=laplace_rho, &
@ -762,6 +789,7 @@ CONTAINS
MARK_USED(deriv_set)
MARK_USED(grad_deriv)
MARK_USED(libxc_params)
MARK_USED(func_name_override)
CALL cp_abort(__LOCATION__, "Unknown functional! If you are asking "// &
"for a functional of the LibXC library, "// &
"you have to download and install the library!")
@ -777,14 +805,16 @@ CONTAINS
!> if positive all the derivatives up to the given degree are evaluated,
!> if negative only the given degree is calculated
!> \param libxc_params input parameter (functional name, scaling and parameters)
!> \param func_name_override optional LibXC functional name overriding the section name
!> \author F. Tran
! **************************************************************************************************
SUBROUTINE libxc_lsd_eval(rho_set, deriv_set, grad_deriv, libxc_params)
SUBROUTINE libxc_lsd_eval(rho_set, deriv_set, grad_deriv, libxc_params, func_name_override)
TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
TYPE(xc_derivative_set_type), INTENT(IN) :: deriv_set
INTEGER, INTENT(in) :: grad_deriv
TYPE(section_vals_type), POINTER :: libxc_params
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: func_name_override
#if defined (__LIBXC)
CHARACTER(len=*), PARAMETER :: routineN = 'libxc_lsd_eval'
@ -823,15 +853,22 @@ CONTAINS
NULLIFY (rhoa, rhob, norm_drho, norm_drhoa, norm_drhob, laplace_rhoa, &
laplace_rhob, tau_a, tau_b)
func_name = libxc_params%section%name
CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale)
IF (PRESENT(func_name_override)) THEN
func_name = func_name_override
func_scale = 1.0_dp
ELSE
func_name = libxc_params%section%name
CALL section_vals_val_get(libxc_params, "scale", r_val=func_scale)
END IF
IF (ABS(func_scale - 1.0_dp) < 1.0e-10_dp) func_scale = 1.0_dp
func_id = xc_libxc_wrap_functional_get_number(func_name)
CALL xc_f03_func_init(xc_func, func_id, XC_POLARIZED)
xc_info = xc_f03_func_get_info(xc_func)
CALL xc_libxc_wrap_functional_set_params(xc_func, xc_info, libxc_params, no_exc)
no_exc = .FALSE.
IF (.NOT. PRESENT(func_name_override)) &
CALL xc_libxc_wrap_functional_set_params(xc_func, xc_info, libxc_params, no_exc)
CALL xc_rho_set_get(rho_set, can_return_null=.TRUE., &
rhoa=rhoa, rhob=rhob, norm_drho=norm_drho, &
@ -1290,6 +1327,7 @@ CONTAINS
MARK_USED(deriv_set)
MARK_USED(grad_deriv)
MARK_USED(libxc_params)
MARK_USED(func_name_override)
CALL cp_abort(__LOCATION__, "Unknown functional! If you are asking "// &
"for a functional of the LibXC library, "// &

10
tests/QS/regtest-gauxc-gapw-ecp/TEST_FILES.toml
View file

@ -1,8 +1,8 @@
"HCl_GAPW_SKALA_ECP_ENERGY.inp" = [{matcher="E_total", tol=5e-6, ref=-15.464581508021762}]
"HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.45263701}]
"HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44142596263930}]
"HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36078871}]
"HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36291913}]
"HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.35170807520943}]
"H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=6e-1, ref=0.0}]
"HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}]
"HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}]
"HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}]
"HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.43466946670853}]
"HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.43466946670853}]
"HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.43466946670853}]

6
tests/QS/regtest-gauxc-gapw-gth-kp/TEST_FILES.toml
View file

@ -1,3 +1,3 @@
"H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}]
"H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}]
"H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}]
"H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.94951222851689}]
"H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.94951222851689}]
"H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.94951222851689}]

6
tests/QS/regtest-gauxc-gapw-gth/TEST_FILES.toml
View file

@ -1,8 +1,8 @@
"H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833172}]
"H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833169}]
"H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.97019845356640}]
"H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=5e-8, ref=-0.97019845356640}]
"H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119},
{matcher="M072", tol=1e-4, ref=5.37252718E-05},
{matcher="M031", tol=1e-5, ref=-8.58976831594E+04}]
"H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9698629747}]
"H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.94877811114650}]
"H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=2e-1, ref=0.0}]
"H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=2e-1, ref=0.0}]