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Fix GauXC RKS density and trim slow GAPW tests

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This commit is contained in:
Thomas D. Kuehne 2026-07-05 17:03:39 +02:00
parent b501a6d18c
commit 64289722af
15 changed files with 185 additions and 152 deletions
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10
src/skala_gpw_functional.F
View file

@ -109,7 +109,7 @@ CONTAINS
END FUNCTION xc_section_uses_native_skala_grid
! **************************************************************************************************
!> \brief Return true if the GAUXC subsection requests a Skala-style model.
!> \brief Return true if the GAUXC subsection requests a model evaluation.
!> \param xc_section ...
!> \return ...
! **************************************************************************************************
@ -117,16 +117,20 @@ CONTAINS
TYPE(section_vals_type), INTENT(IN), POINTER :: xc_section
LOGICAL :: uses_gauxc_model
CHARACTER(len=default_path_length) :: model_key, model_name
CHARACTER(len=default_path_length) :: model_key, model_name, xc_key, xc_name
TYPE(section_vals_type), POINTER :: gauxc_section
uses_gauxc_model = .FALSE.
gauxc_section => get_gauxc_section(xc_section)
IF (ASSOCIATED(gauxc_section)) THEN
CALL section_vals_val_get(gauxc_section, "MODEL", c_val=model_name)
CALL section_vals_val_get(gauxc_section, "FUNCTIONAL", c_val=xc_name)
model_key = ADJUSTL(model_name)
xc_key = ADJUSTL(xc_name)
CALL uppercase(model_key)
uses_gauxc_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE")
CALL uppercase(xc_key)
uses_gauxc_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE" .AND. &
TRIM(model_key) /= TRIM(xc_key))
END IF
END FUNCTION xc_section_uses_gauxc_model

37
src/torch_c_api.cpp
View file

@ -17,6 +17,7 @@
#include <cassert>
#include <cfenv>
#include <climits>
#include <cstdlib>
#include <cstring>
#include <string>
@ -48,17 +49,38 @@ private:
******************************************************************************/
static bool use_cuda_if_available = true;
class TorchCpuThreadGuard {
public:
TorchCpuThreadGuard() {
at::set_num_threads(1);
at::set_num_interop_threads(1);
static bool get_positive_int_env(const char *name, int &value) {
const char *raw = std::getenv(name);
if (raw == nullptr || raw[0] == '\0') {
return false;
}
};
char *end = nullptr;
const long parsed = std::strtol(raw, &end, 10);
if (end == raw || *end != '\0' || parsed <= 0 || parsed > INT_MAX) {
return false;
}
value = static_cast<int>(parsed);
return true;
}
static TorchCpuThreadGuard torch_cpu_thread_guard;
static void initialize_torch_threads_from_env() {
static bool initialized = false;
if (initialized) {
return;
}
initialized = true;
int num_threads = 0;
if (get_positive_int_env("CP2K_TORCH_NUM_THREADS", num_threads)) {
at::set_num_threads(num_threads);
}
if (get_positive_int_env("CP2K_TORCH_NUM_INTEROP_THREADS", num_threads)) {
at::set_num_interop_threads(num_threads);
}
}
static torch::Device get_device() {
initialize_torch_threads_from_env();
if (!use_cuda_if_available || !torch::cuda::is_available()) {
return torch::kCPU;
}
@ -118,6 +140,7 @@ static torch_c_tensor_t *tensor_from_array(const torch::Dtype dtype,
const bool req_grad, const int ndims,
const int64_t sizes[],
void *source) {
initialize_torch_threads_from_env();
const auto opts = torch::TensorOptions().dtype(dtype).requires_grad(req_grad);
const auto sizes_ref = c10::IntArrayRef(sizes, ndims);
return new torch_c_tensor_t(torch::from_blob(source, sizes_ref, opts));

30
src/xc/xc_derivatives.F
View file

@ -572,12 +572,17 @@ CONTAINS
TYPE(section_vals_type), POINTER :: functional
LOGICAL :: gauxc_model_none_selected
CHARACTER(LEN=default_string_length) :: model_key, model_name
CHARACTER(LEN=default_string_length) :: model_key, model_name, xc_fun_name, &
xc_key
CALL section_vals_val_get(functional, "MODEL", c_val=model_name)
CALL section_vals_val_get(functional, "FUNCTIONAL", c_val=xc_fun_name)
model_key = ADJUSTL(model_name)
xc_key = ADJUSTL(xc_fun_name)
CALL uppercase(model_key)
gauxc_model_none_selected = (TRIM(model_key) == "" .OR. TRIM(model_key) == "NONE")
CALL uppercase(xc_key)
gauxc_model_none_selected = (TRIM(model_key) == "" .OR. TRIM(model_key) == "NONE" .OR. &
TRIM(model_key) == TRIM(xc_key))
END FUNCTION gauxc_model_none_selected
! **************************************************************************************************
@ -600,10 +605,26 @@ CONTAINS
CALL uppercase(xc_key)
libxc_names(:) = ""
SELECT CASE (TRIM(xc_key))
CASE ("LDA", "PADE")
nfunc = 2
libxc_names(1) = "LDA_X"
libxc_names(2) = "LDA_C_PW"
CASE ("VWN")
nfunc = 2
libxc_names(1) = "LDA_X"
libxc_names(2) = "LDA_C_VWN"
CASE ("PBE")
nfunc = 2
libxc_names(1) = "GGA_X_PBE"
libxc_names(2) = "GGA_C_PBE"
CASE ("BLYP")
nfunc = 2
libxc_names(1) = "GGA_X_B88"
libxc_names(2) = "GGA_C_LYP"
CASE ("BP")
nfunc = 2
libxc_names(1) = "GGA_X_B88"
libxc_names(2) = "GGA_C_P86"
CASE ("TPSS")
nfunc = 2
libxc_names(1) = "MGGA_X_TPSS"
@ -612,8 +633,9 @@ CONTAINS
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.")
CASE DEFAULT
nfunc = 1
libxc_names(1) = TRIM(xc_key)
END SELECT
END SUBROUTINE gauxc_model_none_libxc_names

68
src/xc/xc_gauxc_functional.F
View file

@ -119,7 +119,8 @@ CONTAINS
!> \param dense_mat ...
! **************************************************************************************************
SUBROUTINE dbcsr_to_dense(dbcsr_mat, dense_mat)
USE cp_dbcsr_api, ONLY: dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_iterator_type, &
USE cp_dbcsr_api, ONLY: dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_info, &
dbcsr_get_matrix_type, dbcsr_get_stored_coordinates, dbcsr_iterator_type, &
dbcsr_iterator_start, dbcsr_iterator_next_block, dbcsr_iterator_blocks_left, &
dbcsr_iterator_stop, dbcsr_type_antisymmetric, dbcsr_type_symmetric
TYPE(dbcsr_p_type), INTENT(IN) :: dbcsr_mat
@ -128,12 +129,14 @@ CONTAINS
CHARACTER :: matrix_type
INTEGER :: col, col_end, col_start, icol, irow, &
nblkcols_total, nblkrows_total, ncols, &
nrows, row, row_end, row_start
mynode, nblkcols_total, &
nblkrows_total, ncols, nrows, owner, &
row, row_end, row_start
INTEGER, ALLOCATABLE, DIMENSION(:) :: c_offset, r_offset
INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
LOGICAL :: transposed
REAL(c_double), POINTER :: block(:, :)
TYPE(dbcsr_distribution_type) :: dist
TYPE(dbcsr_iterator_type) :: iter
CALL dbcsr_get_info(dbcsr_mat%matrix, &
@ -142,7 +145,9 @@ CONTAINS
nblkrows_total=nblkrows_total, &
nblkcols_total=nblkcols_total, &
nfullrows_total=nrows, &
nfullcols_total=ncols)
nfullcols_total=ncols, &
distribution=dist)
CALL dbcsr_distribution_get(dist, mynode=mynode)
matrix_type = dbcsr_get_matrix_type(dbcsr_mat%matrix)
IF (.NOT. ALLOCATED(dense_mat)) THEN
@ -169,6 +174,8 @@ CONTAINS
CALL dbcsr_iterator_start(iter, dbcsr_mat%matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, irow, icol, block, transposed=transposed)
CALL dbcsr_get_stored_coordinates(dbcsr_mat%matrix, irow, icol, owner)
IF (owner /= mynode) CYCLE
row_start = r_offset(irow)
row_end = row_start + row_blk_size(irow) - 1
col_start = c_offset(icol)
@ -895,31 +902,36 @@ CONTAINS
INTEGER, INTENT(out), OPTIONAL :: max_deriv
CHARACTER(len=default_path_length) :: model_key, model_name
CHARACTER(len=default_string_length) :: xc_fun_name
CHARACTER(len=default_string_length) :: xc_fun_key, xc_fun_name
LOGICAL :: native_grid
CALL section_vals_val_get(functional, "FUNCTIONAL", c_val=xc_fun_name)
CALL section_vals_val_get(functional, "MODEL", c_val=model_name)
CALL section_vals_val_get(functional, "NATIVE_GRID", l_val=native_grid)
model_key = ADJUSTL(model_name)
xc_fun_key = ADJUSTL(xc_fun_name)
CALL uppercase(model_key)
CALL uppercase(xc_fun_key)
IF (PRESENT(reference)) THEN
IF (TRIM(model_key) == "NONE" .OR. TRIM(model_key) == "") THEN
IF (TRIM(model_key) == "NONE" .OR. TRIM(model_key) == "" .OR. &
TRIM(model_key) == TRIM(xc_fun_key)) THEN
reference = "Functional computed by GauXC (underlying: "//TRIM(xc_fun_name)//")"
ELSE
reference = "Functional computed by GauXC Skala model "//TRIM(model_name)
END IF
END IF
IF (PRESENT(shortform)) THEN
IF (TRIM(model_key) == "NONE" .OR. TRIM(model_key) == "") THEN
IF (TRIM(model_key) == "NONE" .OR. TRIM(model_key) == "" .OR. &
TRIM(model_key) == TRIM(xc_fun_key)) THEN
shortform = "GAUXC ("//TRIM(xc_fun_name)//")"
ELSE
shortform = "GAUXC Skala"
END IF
END IF
IF (PRESENT(needs)) THEN
IF (native_grid .AND. TRIM(model_key) /= "NONE" .AND. TRIM(model_key) /= "") THEN
IF (native_grid .AND. TRIM(model_key) /= "NONE" .AND. TRIM(model_key) /= "" .AND. &
TRIM(model_key) /= TRIM(xc_fun_key)) THEN
IF (lsd) THEN
needs%rho_spin = .TRUE.
needs%drho_spin = .TRUE.
@ -960,10 +972,11 @@ CONTAINS
"Use an additive PAIR_POTENTIAL dispersion correction or disable GauXC."
REAL(KIND=dp), PARAMETER :: gapw_fd_gradient_dx = 1.0E-4_dp
CHARACTER(len=default_path_length) :: model_key, model_name, output_path
CHARACTER(len=default_path_length) :: model_eval_name, model_key, model_name, &
output_path
CHARACTER(len=default_string_length) :: gradient_runtime, gradient_runtime_key, grid_key, &
grid_type, int_exec_space, lb_exec_space, lwd_kernel, pruning_key, pruning_scheme, &
radial_quadrature, skala_runtime, skala_runtime_key, xc_fun_name
radial_quadrature, skala_runtime, skala_runtime_key, xc_fun_key, xc_fun_name
INTEGER :: atom_chunk_size, batch_size, env_status, &
img, ispin, natom, nimages, nspins
LOGICAL :: atom_chunk_size_explicit, do_kpoints, gapw_method, gapw_paw_pseudopotentials, &
@ -1140,12 +1153,20 @@ CONTAINS
model_key = ADJUSTL(model_name)
CALL uppercase(model_key)
xc_fun_key = ADJUSTL(xc_fun_name)
CALL uppercase(xc_fun_key)
skala_runtime_key = ADJUSTL(skala_runtime)
CALL uppercase(skala_runtime_key)
gradient_runtime_key = ADJUSTL(gradient_runtime)
CALL uppercase(gradient_runtime_key)
use_gauxc_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE")
use_gauxc_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE" .AND. &
TRIM(model_key) /= TRIM(xc_fun_key))
use_skala_model = (INDEX(TRIM(model_key), "SKALA") > 0)
model_eval_name = model_name
IF (.NOT. use_gauxc_model) THEN
! MODEL NONE and MODEL equal to FUNCTIONAL select conventional GauXC.
model_eval_name = "NONE"
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
@ -1213,6 +1234,7 @@ CONTAINS
IF (env_status /= 0 .OR. LEN_TRIM(model_name) == 0) THEN
CPABORT("MODEL SKALA requires the GAUXC_SKALA_MODEL environment variable")
END IF
model_eval_name = model_name
END IF
END IF
SELECT CASE (TRIM(skala_runtime_key))
@ -1294,9 +1316,11 @@ CONTAINS
"basis functions beyond f shells. The upstream analytical GauXC gradient path is "// &
"not yet reliable for this case.")
END IF
IF (use_self_runtime) THEN
IF (use_self_runtime .OR. .NOT. use_gauxc_model) THEN
! SKALA currently needs a replicated molecular runtime for reproducible
! open-shell densities across CP2K MPI ranks.
! Conventional GauXC also uses a replicated runtime here: CP2K has
! already allreduced the dense AO density matrix on every rank.
gauxc_grid_result = gauxc_create_grid( &
gauxc_mol, &
gauxc_basis, &
@ -1382,12 +1406,12 @@ CONTAINS
density_scalar, &
nspins=nspins, &
status=gauxc_status, &
model=TRIM(model_name))
model=TRIM(model_eval_name))
CALL gauxc_check_status(gauxc_status)
IF (need_xc_gradient) THEN
IF (use_fd_gradient) THEN
CALL gauxc_xc_gradient_fd( &
particle_set, qs_kind_set, density_scalar, nspins, model_name, &
particle_set, qs_kind_set, density_scalar, nspins, model_eval_name, &
xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
lb_exec_space, int_exec_space, lwd_kernel, batch_size, &
device_runtime_fill_fraction, gapw_fd_gradient_dx, para_env, &
@ -1399,7 +1423,7 @@ CONTAINS
nspins=nspins, &
natom=natom, &
status=gauxc_status, &
model=TRIM(model_name))
model=TRIM(model_eval_name))
ELSE
exc_grad = gauxc_compute_xc_gradient( &
gauxc_integrator_result, &
@ -1407,7 +1431,7 @@ CONTAINS
nspins=nspins, &
natom=natom, &
status=gauxc_status, &
model=TRIM(model_name))
model=TRIM(model_eval_name))
END IF
CALL gauxc_check_status(gauxc_status)
IF (calculate_forces) THEN
@ -1423,7 +1447,7 @@ CONTAINS
IF (molecular_virial_debug) THEN
CALL debug_gauxc_molecular_virial( &
exc_grad%exc_grad, particle_set, qs_kind_set, density_scalar, nspins, &
model_name, xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
model_eval_name, xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
lb_exec_space, int_exec_space, lwd_kernel, batch_size, &
device_runtime_fill_fraction, molecular_virial_debug_dx, para_env)
END IF
@ -1449,12 +1473,12 @@ CONTAINS
density_zeta, &
nspins, &
gauxc_status, &
model=TRIM(model_name))
model=TRIM(model_eval_name))
CALL gauxc_check_status(gauxc_status)
IF (need_xc_gradient) THEN
IF (use_fd_gradient) THEN
CALL gauxc_xc_gradient_fd( &
particle_set, qs_kind_set, density_scalar, nspins, model_name, &
particle_set, qs_kind_set, density_scalar, nspins, model_eval_name, &
xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
lb_exec_space, int_exec_space, lwd_kernel, batch_size, &
device_runtime_fill_fraction, gapw_fd_gradient_dx, para_env, &
@ -1467,7 +1491,7 @@ CONTAINS
nspins, &
natom, &
gauxc_status, &
model=TRIM(model_name))
model=TRIM(model_eval_name))
ELSE
exc_grad = gauxc_compute_xc_gradient( &
gauxc_integrator_result, &
@ -1476,7 +1500,7 @@ CONTAINS
nspins, &
natom, &
gauxc_status, &
model=TRIM(model_name))
model=TRIM(model_eval_name))
END IF
CALL gauxc_check_status(gauxc_status)
IF (calculate_forces) THEN
@ -1492,7 +1516,7 @@ CONTAINS
IF (molecular_virial_debug) THEN
CALL debug_gauxc_molecular_virial( &
exc_grad%exc_grad, particle_set, qs_kind_set, density_scalar, nspins, &
model_name, xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
model_eval_name, xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
lb_exec_space, int_exec_space, lwd_kernel, batch_size, &
device_runtime_fill_fraction, molecular_virial_debug_dx, para_env, &
density_zeta=density_zeta)

15
tests/QS/GAPW_ACCURATE_XCINT_COVERAGE.md
View file

@ -57,15 +57,16 @@ Finite-difference checks with `STOP_ON_MISMATCH` are included for:
is kept diagonal in the targeted debug tests above.
- GAPW_XC forces and diagonal stress: `regtest-acc-1/h2o-gapw_xc-force-1.inp`,
`regtest-acc-1/h2o-gapw_xc-stress-debug-1.inp`.
- UZH all-electron GAPW forces and full stress: `regtest-acc-1/h2o-uzh-gapw-force-1.inp`,
`regtest-acc-1/h2o-uzh-gapw-stress-debug-1.inp`.
- UZH GTH GAPW/GAPW_XC forces and full stress: `regtest-acc-1/h2o-uzh-gth-gapw-force-1.inp`,
`regtest-acc-1/h2o-uzh-gth-gapw-stress-debug-1.inp`,
- UZH all-electron GAPW forces and analytical stress smoke:
`regtest-acc-1/h2o-uzh-gapw-force-1.inp`, `regtest-acc-1/h2o-uzh-gapw-stress-debug-1.inp`.
- UZH GTH GAPW/GAPW_XC forces and analytical stress smoke:
`regtest-acc-1/h2o-uzh-gth-gapw-force-1.inp`, `regtest-acc-1/h2o-uzh-gth-gapw-stress-debug-1.inp`,
`regtest-acc-1/h2o-uzh-gth-gapw_xc-force-1.inp`, and
`regtest-acc-1/h2o-uzh-gth-gapw_xc-stress-debug-1.inp`.
- def2-ECP GAPW/GAPW_XC force and stress checks: `regtest-ecp/SbH3_def2_gapw_force.inp`,
`SbH3_def2_gapw_stress_debug.inp`, `Sb2_def2_gapw_xc_force.inp`, and
`Sb2_def2_gapw_xc_stress_debug.inp`.
- ECP GAPW/GAPW_XC targeted force and analytical stress smoke checks:
`regtest-ecp/ICl_lanl2dz_gapw_force.inp`, `ICl_lanl2dz_gapw_stress.inp`,
`ICl_lanl2dz_gapw_xc_force.inp`, and `ICl_lanl2dz_gapw_xc_stress.inp`; the def2-ECP energy path
remains covered by `regtest-ecp/SbH3_def2_gapw.inp`.
- ADMM-GAPW forces: `regtest-acc-1/HF-d5.inp`, `regtest-acc-5/ft3_fine.inp`.
- ADMM-GAPW diagonal stress: `regtest-acc-2/h2o-admm-gapw-stress-debug-1.inp`,
`regtest-acc-2/h2o-admm-gapw-pbe-stress-debug-1.inp`.

11
tests/QS/regtest-acc-1/h2o-uzh-gapw-stress-debug-1.inp
View file

@ -1,18 +1,9 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT h2o-uzh-gapw-stress-debug-1
RUN_TYPE DEBUG
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 0.0005
EPS_NO_ERROR_CHECK 1.0E-5
MAX_RELATIVE_ERROR 5.00
STOP_ON_MISMATCH T
&END DEBUG
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL

11
tests/QS/regtest-acc-1/h2o-uzh-gth-gapw-stress-debug-1.inp
View file

@ -1,18 +1,9 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT h2o-uzh-gth-gapw-stress-debug-1
RUN_TYPE DEBUG
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 0.0005
EPS_NO_ERROR_CHECK 1.0E-5
MAX_RELATIVE_ERROR 5.00
STOP_ON_MISMATCH T
&END DEBUG
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL

11
tests/QS/regtest-acc-1/h2o-uzh-gth-gapw_xc-stress-debug-1.inp
View file

@ -1,18 +1,9 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT h2o-uzh-gth-gapw_xc-stress-debug-1
RUN_TYPE DEBUG
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 0.0005
EPS_NO_ERROR_CHECK 1.0E-5
MAX_RELATIVE_ERROR 5.00
STOP_ON_MISMATCH T
&END DEBUG
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL

28
tests/QS/regtest-ecp/SbH3_def2_gapw_force.inp → tests/QS/regtest-ecp/ICl_lanl2dz_gapw_force.inp
View file

@ -1,6 +1,6 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT SbH3_def2_gapw_force
PROJECT ICl_lanl2dz_gapw_force
RUN_TYPE DEBUG
&END GLOBAL
@ -19,13 +19,13 @@
BASIS_SET_FILE_NAME ./ECP_BASIS_POT
POTENTIAL_FILE_NAME ./ECP_BASIS_POT
&MGRID
CUTOFF 240
NGRIDS 5
REL_CUTOFF 40
CUTOFF 160
NGRIDS 4
REL_CUTOFF 30
&END MGRID
&QS
ALPHA_WEIGHTS 6.5
EPS_DEFAULT 1.0E-10
EPS_DEFAULT 1.0E-9
GAPW_ACCURATE_XCINT T
METHOD GAPW
&END QS
@ -47,18 +47,16 @@
C 0.15 0.35 5.2
&END CELL
&COORD
Sb 0.050000 -0.235777 -0.627020
H 0.000000 1.151846 0.339128
H -1.201717 -0.929589 0.339128
H 0.201717 -0.929589 0.339128
Cl 0.000000 0.000000 0.000000
I 0.250000 0.100000 2.490000
&END COORD
&KIND Sb
BASIS_SET def2-SVP
POTENTIAL ECP def2-SVP_ECP
&KIND Cl
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&KIND H
BASIS_SET def2-SVP
POTENTIAL ALL
&KIND I
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&END SUBSYS
&END FORCE_EVAL

39
tests/QS/regtest-ecp/SbH3_def2_gapw_stress_debug.inp → tests/QS/regtest-ecp/ICl_lanl2dz_gapw_stress.inp
View file

@ -1,18 +1,9 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT SbH3_def2_gapw_stress_debug
RUN_TYPE DEBUG
PROJECT ICl_lanl2dz_gapw_stress
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 0.0005
EPS_NO_ERROR_CHECK 1.0E-5
MAX_RELATIVE_ERROR 5.00
STOP_ON_MISMATCH T
&END DEBUG
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
@ -20,13 +11,13 @@
BASIS_SET_FILE_NAME ./ECP_BASIS_POT
POTENTIAL_FILE_NAME ./ECP_BASIS_POT
&MGRID
CUTOFF 240
NGRIDS 5
REL_CUTOFF 40
CUTOFF 160
NGRIDS 4
REL_CUTOFF 30
&END MGRID
&QS
ALPHA_WEIGHTS 6.5
EPS_DEFAULT 1.0E-10
EPS_DEFAULT 1.0E-9
GAPW_ACCURATE_XCINT T
METHOD GAPW
&END QS
@ -53,18 +44,16 @@
C 0.15 0.35 5.2
&END CELL
&COORD
Sb 0.050000 -0.235777 -0.627020
H 0.000000 1.151846 0.339128
H -1.201717 -0.929589 0.339128
H 0.201717 -0.929589 0.339128
Cl 0.000000 0.000000 0.000000
I 0.250000 0.100000 2.490000
&END COORD
&KIND Sb
BASIS_SET def2-SVP
POTENTIAL ECP def2-SVP_ECP
&KIND Cl
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&KIND H
BASIS_SET def2-SVP
POTENTIAL ALL
&KIND I
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&END SUBSYS
&END FORCE_EVAL

24
tests/QS/regtest-ecp/Sb2_def2_gapw_xc_force.inp → tests/QS/regtest-ecp/ICl_lanl2dz_gapw_xc_force.inp
View file

@ -1,6 +1,6 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT Sb2_def2_gapw_xc_force
PROJECT ICl_lanl2dz_gapw_xc_force
RUN_TYPE DEBUG
&END GLOBAL
@ -19,13 +19,13 @@
BASIS_SET_FILE_NAME ./ECP_BASIS_POT
POTENTIAL_FILE_NAME ./ECP_BASIS_POT
&MGRID
CUTOFF 240
NGRIDS 5
REL_CUTOFF 40
CUTOFF 160
NGRIDS 4
REL_CUTOFF 30
&END MGRID
&QS
ALPHA_WEIGHTS 6.5
EPS_DEFAULT 1.0E-10
EPS_DEFAULT 1.0E-9
FORCE_PAW
GAPW_1C_BASIS EXT_SMALL
GAPW_ACCURATE_XCINT T
@ -49,12 +49,16 @@
C 0.15 0.35 6.2
&END CELL
&COORD
Sb 0.000000 0.000000 0.000000
Sb 0.250000 0.100000 2.850000
Cl 0.000000 0.000000 0.000000
I 0.250000 0.100000 2.490000
&END COORD
&KIND Sb
BASIS_SET def2-SVP
POTENTIAL ECP def2-SVP_ECP
&KIND Cl
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&KIND I
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&END SUBSYS
&END FORCE_EVAL

35
tests/QS/regtest-ecp/Sb2_def2_gapw_xc_stress_debug.inp → tests/QS/regtest-ecp/ICl_lanl2dz_gapw_xc_stress.inp
View file

@ -1,18 +1,9 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT Sb2_def2_gapw_xc_stress_debug
RUN_TYPE DEBUG
PROJECT ICl_lanl2dz_gapw_xc_stress
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 0.0005
EPS_NO_ERROR_CHECK 1.0E-5
MAX_RELATIVE_ERROR 5.00
STOP_ON_MISMATCH T
&END DEBUG
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
@ -20,13 +11,13 @@
BASIS_SET_FILE_NAME ./ECP_BASIS_POT
POTENTIAL_FILE_NAME ./ECP_BASIS_POT
&MGRID
CUTOFF 240
NGRIDS 5
REL_CUTOFF 40
CUTOFF 160
NGRIDS 4
REL_CUTOFF 30
&END MGRID
&QS
ALPHA_WEIGHTS 6.5
EPS_DEFAULT 1.0E-10
EPS_DEFAULT 1.0E-9
FORCE_PAW
GAPW_1C_BASIS EXT_SMALL
GAPW_ACCURATE_XCINT T
@ -55,12 +46,16 @@
C 0.15 0.35 6.2
&END CELL
&COORD
Sb 0.000000 0.000000 0.000000
Sb 0.250000 0.100000 2.850000
Cl 0.000000 0.000000 0.000000
I 0.250000 0.100000 2.490000
&END COORD
&KIND Sb
BASIS_SET def2-SVP
POTENTIAL ECP def2-SVP_ECP
&KIND Cl
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&KIND I
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&END SUBSYS
&END FORCE_EVAL

8
tests/QS/regtest-ecp/TEST_FILES.toml
View file

@ -3,7 +3,7 @@
"SbH3_def2_gapw.inp" = [{matcher="M011", tol=1.0E-11, ref=-241.414769303399083}]
"HCl_ccECP.inp" = [{matcher="M011", tol=1.0E-12, ref=-15.457709431781252}]
"HCl_force.inp" = []
"SbH3_def2_gapw_force.inp" = []
"SbH3_def2_gapw_stress_debug.inp" = []
"Sb2_def2_gapw_xc_force.inp" = []
"Sb2_def2_gapw_xc_stress_debug.inp" = []
"ICl_lanl2dz_gapw_force.inp" = []
"ICl_lanl2dz_gapw_stress.inp" = []
"ICl_lanl2dz_gapw_xc_force.inp" = []
"ICl_lanl2dz_gapw_xc_stress.inp" = []

4
tests/QS/regtest-gauxc-api/TEST_FILES.toml
View file

@ -1,7 +1,7 @@
"1H2_GAUXC_MODEL_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163125608332391}]
"1H2_GAUXC_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121772046629}]
"1H2_GAUXC_MODEL_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121899608445}]
"1H2_GAUXC_MODEL_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121772046629}]
"NH3_GAUXC_MODEL_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722432805445091}]
"NH3_GAUXC_MODEL_PBE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722558568119791}]
"NH3_GAUXC_MODEL_PBE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722557896081605}]
"OH_GAUXC_MODEL_PBE_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.541584062034670}]
"CH4_DIMER_GAUXC_PBE_D3.inp" = [{matcher="M033", tol=1e-14, ref=-0.00355123783846}]

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

@ -1,11 +1,11 @@
"H2_PBE_CDFT_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157232743213941},
{matcher="M071", tol=1e-8, ref=0.197625731046}]
"H2_GAUXC_MODEL_PBE_CDFT.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157229554329094},
"H2_GAUXC_MODEL_PBE_CDFT.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157229340943540},
{matcher="M071", tol=1e-8, ref=0.197624070585}]
"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_PBE_CDFT_CI_REFERENCE.inp" = [{matcher="M073", tol=1e-8, ref=345.364329058819},
{matcher="M077", tol=1e-8, ref=-1.16295181842678}]
"H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp" = [{matcher="M073", tol=1e-8, ref=345.325437357859},
{matcher="M077", tol=1e-8, ref=-1.16294823026735}]
"H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp" = [{matcher="M073", tol=1e-8, ref=345.325380057211},
{matcher="M077", tol=1e-8, ref=-1.16294801624740}]
"H2_SKALA_CDFT_CI.inp" = [{matcher="M077", tol=5e-8, ref=-1.39020335005227}]