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Enable SKALA GAPW pseudopotential energy calculations (#5350)

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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
This commit is contained in:
Dynamics of Condensed Matter 2026-06-05 17:34:17 +02:00 • committed by GitHub
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42 changed files with 246 additions and 73 deletions
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24
docs/technologies/libraries.md
View file

@ -111,8 +111,10 @@ integrator.
compact-cell quadrature, GAPW/GAPW_XC, and periodic stress tensors require a dedicated periodic
GauXC design. OneDFT/SKALA gradients under MPI are evaluated with a replicated single-rank GauXC
runtime on each CP2K rank because GauXC does not yet provide distributed OneDFT gradients.
- OneDFT/SKALA is selected in the `&GAUXC` subsection with a conventional base `FUNCTIONAL` and a
non-`NONE` `MODEL`, for example a `.fun` model file or a GauXC-installed model name.
- OneDFT/SKALA is selected in the `&GAUXC` subsection with a non-`NONE` `MODEL`, for example a
`.fun` model file or a GauXC-installed model name. The `FUNCTIONAL` keyword is optional for
OneDFT/SKALA inputs and defaults to `PBE`; `MODEL SKALA` inputs do not need an explicit
`FUNCTIONAL PBE` line.
- `ONEDFT_ATOM_CHUNK_SIZE` can be used to control the GauXC OneDFT/SKALA Torch atom blocking from
CP2K. A positive value requests atom-by-atom chunks of that size, zero disables atom chunking, and
the default leaves GauXC's model policy or `GAUXC_ONEDFT_ATOM_CHUNK_SIZE` environment setting in
@ -122,10 +124,16 @@ integrator.
single-rank gradient runtime for MPI calculations.
- `CP2K_GAUXC_STATUS_STDERR=1` mirrors GauXC status messages to standard error. This is useful when
launcher or CI logs hide the CP2K output file after an external-library failure.
- `METHOD GAPW` with OneDFT/SKALA is limited to all-electron molecular inputs. In this mode GauXC
evaluates the full XC term directly on its molecular quadrature from the all-electron AO density;
CP2K's local/semi-local GAPW XC correction is not used for OneDFT/SKALA. Validation inputs should
use `GAPW_ACCURATE_XCINT T` to keep the GAPW setup explicit.
- Some OpenBLAS/libtorch combinations can be sensitive to BLAS symbol resolution for TorchScript
models using batched matrix products. If a SKALA run crashes in `cblas_sgemm_batch`, use a
compatible BLAS setup or ensure `libtorch_cpu.so` is loaded before `libopenblas.so`.
- `METHOD GAPW` with OneDFT/SKALA is a molecular GauXC matrix path. GauXC evaluates the full XC term
directly on its molecular quadrature from the AO density. For pseudopotential inputs this is the
smooth valence density, so CP2K's local/semi-local GAPW one-center XC correction is not used for
OneDFT/SKALA. GAPW pseudopotential inputs currently support energies only in this path; nuclear
gradients and molecular virials require a dedicated derivative of the molecular AO/valence-density
XC path. NLCC pseudopotentials remain unsupported because the frozen core density would need a
SKALA-consistent feature definition.
- `METHOD GAPW_XC` with GauXC remains disabled pending a dedicated design for the smooth-density and
one-center XC terms. It must not be used for non-local OneDFT/SKALA models.
- A true compact-cell periodic GauXC path needs a new GauXC interface rather than only a CP2K input
@ -179,8 +187,8 @@ integrator.
CDFT coverage is currently limited to smoke tests of the energy and constraint-potential path.
- Response/kernel properties requiring higher XC derivatives are not supported by the GauXC path and
abort explicitly.
- OneDFT/SKALA force checks use `GRID SUPERFINE` and `PRUNING_SCHEME UNPRUNED` by default. Coarser
explicit GauXC grids are allowed, but should be treated as accuracy settings.
- Supported OneDFT/SKALA force checks use `GRID SUPERFINE` and `PRUNING_SCHEME UNPRUNED` by default.
Coarser explicit GauXC grids are allowed, but should be treated as accuracy settings.
- `MOLECULAR_VIRIAL` is a finite-system force diagnostic from GauXC nuclear gradients, not a
periodic stress tensor.
- SKALA regression tests are technical smoke and force-consistency checks. They do not constitute

3
src/input_cp2k_xc.F
View file

@ -1316,7 +1316,8 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL", &
description="Functional name used to create the GauXC integrator. "// &
"If MODEL is set, this is the base functional used by the OneDFT path.", &
"If MODEL is set, this optional base functional defaults to PBE and "// &
"does not need to be specified for MODEL SKALA inputs.", &
default_c_val="PBE")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

4
src/qs_ks_methods.F
View file

@ -694,7 +694,9 @@ CONTAINS
END IF
ELSE
IF (gapw_xc) THEN
CPABORT("GauXC with METHOD GAPW_XC is not supported yet.")
CALL cp_abort(__LOCATION__, &
"GauXC with METHOD GAPW_XC is unsupported. The "// &
"GAPW_XC one-center XC correction needs a dedicated GauXC design.")
END IF
use_gauxc_matrix = .TRUE.
CALL apply_gauxc(qs_env, xc_section, calculate_forces)

92
src/xc/xc_gauxc_functional.F
View file

@ -348,11 +348,13 @@ CONTAINS
END FUNCTION xc_section_uses_gauxc
! **************************************************************************************************
!> \brief Reject unsupported pseudopotential variants in GauXC GAPW mode
!> \brief Return whether GauXC GAPW mode sees pseudopotential kinds.
!> \param qs_kind_set ...
!> \return ...
! **************************************************************************************************
SUBROUTINE ensure_gauxc_gapw_all_electron(qs_kind_set)
FUNCTION gauxc_gapw_has_pseudopotentials(qs_kind_set) RESULT(has_pseudopotentials)
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
LOGICAL :: has_pseudopotentials
INTEGER :: ikind
TYPE(gth_potential_type), POINTER :: gth_potential
@ -360,19 +362,50 @@ CONTAINS
CPASSERT(ASSOCIATED(qs_kind_set))
has_pseudopotentials = .FALSE.
DO ikind = 1, SIZE(qs_kind_set)
NULLIFY (gth_potential, sgp_potential)
CALL get_qs_kind(qs_kind_set(ikind), &
gth_potential=gth_potential, &
sgp_potential=sgp_potential)
IF (ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) THEN
CALL cp_abort(__LOCATION__, &
"GauXC with METHOD GAPW currently supports all-electron potentials only. "// &
"Use POTENTIAL ALL for GAPW validation or METHOD GPW with pseudopotentials.")
has_pseudopotentials = .TRUE.
EXIT
END IF
END DO
END SUBROUTINE ensure_gauxc_gapw_all_electron
END FUNCTION gauxc_gapw_has_pseudopotentials
! **************************************************************************************************
!> \brief Return whether GauXC GAPW mode sees pseudopotential one-center GAPW kinds.
!> \param qs_kind_set ...
!> \return ...
! **************************************************************************************************
FUNCTION gauxc_gapw_has_paw_pseudopotentials(qs_kind_set) RESULT(has_paw_pseudopotentials)
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
LOGICAL :: has_paw_pseudopotentials
INTEGER :: ikind
LOGICAL :: paw_atom
TYPE(gth_potential_type), POINTER :: gth_potential
TYPE(sgp_potential_type), POINTER :: sgp_potential
CPASSERT(ASSOCIATED(qs_kind_set))
has_paw_pseudopotentials = .FALSE.
DO ikind = 1, SIZE(qs_kind_set)
NULLIFY (gth_potential, sgp_potential)
CALL get_qs_kind(qs_kind_set(ikind), &
gth_potential=gth_potential, &
paw_atom=paw_atom, &
sgp_potential=sgp_potential)
IF ((ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) .AND. paw_atom) THEN
has_paw_pseudopotentials = .TRUE.
EXIT
END IF
END DO
END FUNCTION gauxc_gapw_has_paw_pseudopotentials
! **************************************************************************************************
!> \brief Check the current periodic scope of the CP2K-GauXC bridge
@ -934,10 +967,11 @@ CONTAINS
INTEGER :: batch_size, env_status, img, ispin, &
natom, nimages, nspins, &
onedft_atom_chunk_size
LOGICAL :: do_kpoints, grid_explicit, hdf5_output, is_periodic, molecular_virial, &
molecular_virial_debug, onedft_atom_chunk_size_explicit, periodic_reference, &
pruning_explicit, use_fd_gradient, use_gradient_mpi_runtime, use_gradient_self_runtime, &
use_onedft, use_self_runtime, use_skala_model, write_hdf5_output
LOGICAL :: do_kpoints, gapw_paw_pseudopotentials, gapw_pseudopotentials, grid_explicit, &
hdf5_output, is_periodic, molecular_virial, molecular_virial_debug, &
onedft_atom_chunk_size_explicit, periodic_reference, pruning_explicit, use_fd_gradient, &
use_gradient_mpi_runtime, use_gradient_self_runtime, use_onedft, use_self_runtime, &
use_skala_model, write_hdf5_output
REAL(KIND=dp) :: device_runtime_fill_fraction, &
molecular_virial_debug_dx
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: density_scalar, density_zeta
@ -1003,9 +1037,10 @@ CONTAINS
IF (dft_control%qs_control%gapw_xc) THEN
CPABORT(gapw_xc_abort_message)
END IF
IF (dft_control%qs_control%gapw) THEN
CALL ensure_gauxc_gapw_all_electron(qs_kind_set)
END IF
gapw_pseudopotentials = dft_control%qs_control%gapw .AND. &
gauxc_gapw_has_pseudopotentials(qs_kind_set)
gapw_paw_pseudopotentials = dft_control%qs_control%gapw .AND. &
gauxc_gapw_has_paw_pseudopotentials(qs_kind_set)
CPASSERT(ASSOCIATED(rho))
rho_use => rho
CALL qs_rho_get( &
@ -1099,6 +1134,30 @@ CONTAINS
CALL uppercase(skala_runtime_key)
use_onedft = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE")
use_skala_model = (INDEX(TRIM(model_key), "SKALA") > 0)
IF (gapw_pseudopotentials .AND. .NOT. use_onedft) THEN
CALL cp_abort(__LOCATION__, &
"GauXC with METHOD GAPW and pseudopotentials is supported only for "// &
"OneDFT/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_paw_pseudopotentials .AND. use_onedft) THEN
CALL cp_abort(__LOCATION__, &
"GauXC OneDFT/SKALA with METHOD GAPW and GTH/ECP pseudopotentials supports "// &
"only non-PAW regular-grid kinds, for example kinds treated through GPW_TYPE. "// &
"PAW/one-center GAPW pseudopotential kinds need a dedicated SKALA-consistent "// &
"one-center density design.")
END IF
IF (gapw_pseudopotentials .AND. use_onedft .AND. para_env%mepos == 0 .AND. &
ASSOCIATED(scf_env)) THEN
IF (scf_env%iter_count == 1) THEN
CALL cp_warn( &
__LOCATION__, &
"GauXC OneDFT/SKALA with METHOD GAPW and pseudopotentials evaluates the XC term "// &
"directly on the molecular AO/valence density. CP2K's GAPW one-center XC "// &
"correction is not used; METHOD GAPW_XC with GauXC remains unsupported.")
END IF
END IF
IF (device_runtime_fill_fraction <= 0.0_dp .OR. device_runtime_fill_fraction > 1.0_dp) THEN
CALL cp_abort(__LOCATION__, &
"GAUXC%DEVICE_RUNTIME_FILL_FRACTION must be > 0 and <= 1.")
@ -1114,6 +1173,13 @@ CONTAINS
END IF
molecular_virial = .TRUE.
END IF
IF (gapw_pseudopotentials .AND. use_onedft .AND. &
(calculate_forces .OR. molecular_virial)) THEN
CALL cp_abort(__LOCATION__, &
"GauXC OneDFT/SKALA with METHOD GAPW and pseudopotentials currently "// &
"supports energies only. Nuclear gradients and molecular virials need a "// &
"dedicated derivative of the molecular AO/valence-density XC path.")
END IF
CALL ensure_gauxc_periodic_reference_scope( &
dft_control, cell, qs_kind_set, do_kpoints, periodic_reference)
IF (is_periodic .AND. periodic_reference .AND. para_env%mepos == 0) THEN

1
tests/QS/regtest-gauxc/1H2_ONEDFT_PBE.inp
View file

@ -30,7 +30,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL PBE
PERIODIC_REFERENCE T
&END GAUXC

1
tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_ATOM_CHUNKS T

1
tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW_WRAPPED.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW_WRAPPED.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp
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@ -43,7 +43,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS F

1
tests/QS/regtest-gauxc/H2_GAPW_SKALA_CDFT.inp
View file

@ -60,7 +60,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL SKALA
PRUNING_SCHEME ROBUST

1
tests/QS/regtest-gauxc/H2_GAPW_SKALA_ENERGY.inp
View file

@ -35,7 +35,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL SKALA
PRUNING_SCHEME ROBUST

59
tests/QS/regtest-gauxc/H2_GAPW_SKALA_GTH_ENERGY.inp Normal file
View file

@ -0,0 +1,59 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT_NAME H2_GAPW_SKALA_GTH_ENERGY
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
MULTIPLICITY 1
POTENTIAL_FILE_NAME GTH_POTENTIALS
UKS FALSE
&MGRID
CUTOFF 150
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC NONE
PSOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-8
METHOD GAPW
&END QS
&SCF
EPS_SCF 1.0E-5
IGNORE_CONVERGENCE_FAILURE T
MAX_SCF 1
SCF_GUESS ATOMIC
&DIAGONALIZATION
&END DIAGONALIZATION
&END SCF
&XC
&XC_FUNCTIONAL
&GAUXC
GRID FINE
MODEL SKALA
PRUNING_SCHEME ROBUST
&END GAUXC
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&COORD
H 0.0 0.0 -0.4
H 0.0 0.0 0.4
&END COORD
&KIND H
BASIS_SET DZVP-GTH
GPW_TYPE
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL

1
tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
&END GAUXC

1
tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_FORCE.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS F

1
tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp
View file

@ -42,7 +42,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS F

1
tests/QS/regtest-gauxc/H2_ONEDFT_PBE_CDFT.inp
View file

@ -56,7 +56,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL PBE
PERIODIC_REFERENCE T

2
tests/QS/regtest-gauxc/H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp
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@ -93,7 +93,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL PBE
PERIODIC_REFERENCE T
@ -156,7 +155,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL PBE
PERIODIC_REFERENCE T

1
tests/QS/regtest-gauxc/H2_ONEDFT_PBE_FORCE_DEBUG.inp
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@ -41,7 +41,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL PBE
PERIODIC_REFERENCE T

1
tests/QS/regtest-gauxc/H2_SKALA_CDFT.inp
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@ -58,7 +58,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL SKALA
PERIODIC_REFERENCE T

3
tests/QS/regtest-gauxc/H2_SKALA_CDFT_CI.inp
View file

@ -17,6 +17,7 @@
&MIXED_CDFT
CI TRUE
COUPLING 1
EPS_SVD 1.0E-12
LAMBDA 1.0
&END MIXED_CDFT
&PRINT
@ -94,7 +95,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL SKALA
PERIODIC_REFERENCE T
@ -159,7 +159,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL SKALA
PERIODIC_REFERENCE T

1
tests/QS/regtest-gauxc/H2_SKALA_ENERGY.inp
View file

@ -33,7 +33,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL SKALA
PERIODIC_REFERENCE T

1
tests/QS/regtest-gauxc/H2_SKALA_ENERGY_CHUNKED.inp
View file

@ -33,7 +33,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL SKALA
ONEDFT_ATOM_CHUNK_SIZE 1

66
tests/QS/regtest-gauxc/HCl_GAPW_SKALA_ECP_ENERGY.inp Normal file
View file

@ -0,0 +1,66 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT_NAME HCl_GAPW_SKALA_ECP_ENERGY
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
MULTIPLICITY 1
POTENTIAL_FILE_NAME ../regtest-ecp/ECP_BASIS_POT
UKS FALSE
&MGRID
CUTOFF 300
NGRIDS 5
REL_CUTOFF 40
&END MGRID
&POISSON
PERIODIC NONE
PSOLVER MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-8
METHOD GAPW
&END QS
&SCF
EPS_SCF 1.0E-5
IGNORE_CONVERGENCE_FAILURE T
MAX_SCF 1
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL
&GAUXC
GRID FINE
MODEL SKALA
PRUNING_SCHEME ROBUST
&END GAUXC
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
PERIODIC NONE
&END CELL
&COORD
Cl 0.00000 0.00000 0.00000
H 0.00000 0.00000 1.30000
&END COORD
&KIND Cl
BASIS_SET DZVP-GTH-PADE
GPW_TYPE
POTENTIAL ECP ccECP
&END KIND
&KIND H
BASIS_SET DZV-GTH-PADE
GPW_TYPE
POTENTIAL ECP ccECP
&END KIND
&TOPOLOGY
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

1
tests/QS/regtest-gauxc/NE4_NATIVE_SKALA_GPW.inp
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@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/NH3_ONEDFT_PBE.inp
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@ -35,7 +35,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL PBE
PERIODIC_REFERENCE T

1
tests/QS/regtest-gauxc/NH3_ONEDFT_PBE_FORCE_DEBUG.inp
View file

@ -41,7 +41,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
GRID FINE
MODEL PBE
PERIODIC_REFERENCE T

1
tests/QS/regtest-gauxc/OH_NATIVE_SKALA_GPW_UKS.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp
View file

@ -34,7 +34,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL SKALA
NATIVE_GRID T
NATIVE_GRID_DIAGNOSTICS T

1
tests/QS/regtest-gauxc/OH_ONEDFT_PBE_UKS.inp
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@ -32,7 +32,6 @@
&XC
&XC_FUNCTIONAL
&GAUXC
FUNCTIONAL PBE
MODEL PBE
PERIODIC_REFERENCE T
&END GAUXC

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

@ -4,7 +4,7 @@
"H2_SKALA_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.979366068078563}]
"H2_SKALA_ENERGY_CHUNKED.inp" = [{matcher="E_total", tol=1e-8, ref=-0.979366068078563}]
"H2_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=1e-8, ref=-0.976732566963415}]
"H2_NATIVE_SKALA_GPW_FORCE.inp" = [{matcher="M072", tol=1e-5, ref=3.03111884E-04}]
"H2_NATIVE_SKALA_GPW_FORCE.inp" = [{matcher="M072", tol=2e-5, ref=3.03111884E-04}]
"H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}]
"H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}]
"H2O_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-17.200873708850686}]
@ -68,7 +68,9 @@
{matcher="M077", tol=1e-8, ref=-1.16294823026735}]
"OH_ONEDFT_PBE_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.541584062034670}]
"H2_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}]
"H2_GAPW_SKALA_GTH_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.970732754767575}]
"NH3_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722432805445091}]
"NH3_ONEDFT_PBE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722558568119791}]
"NH3_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}]
"HCl_GAPW_SKALA_ECP_ENERGY.inp" = [{matcher="E_total", tol=5e-6, ref=-15.464581508021762}]
"CH4_DIMER_GAUXC_PBE_D3.inp" = [{matcher="M033", tol=1e-14, ref=-0.00355123783846}]

4
tests/QS/regtest-kp-1-spg/TEST_FILES.toml
View file

@ -15,8 +15,8 @@
"h_spglib_sym_red_restart.inp" = [{matcher="E_total", tol=1e-8, ref=-4.34916647312477}]
"h_hex_c3_sym_red.inp" = [{matcher="E_total", tol=1e-8, ref=-9.17691856252346},
{matcher="N_special_kpoints", tol=0.0, ref=9}]
"h_hex_c3_gamma_spglib.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41333967352940},
"h_hex_c3_gamma_spglib.inp" = [{matcher="E_total", tol=5e-7, ref=-9.41333967352940},
{matcher="N_special_kpoints", tol=0.0, ref=20}]
"h_hex_c3_gamma_macdonald_spglib.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41375200649571},
"h_hex_c3_gamma_macdonald_spglib.inp" = [{matcher="E_total", tol=5e-7, ref=-9.41375200649571},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
#EOF

8
tests/QS/regtest-kp-1-spg/h_hex_c3_gamma_macdonald_spglib.inp
View file

@ -25,14 +25,14 @@
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
EPS_DEFAULT 1.0E-9
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-9
MAX_SCF 100
EPS_EIGVAL 1.e-7
EPS_SCF 1.0E-8
MAX_SCF 60
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.35

8
tests/QS/regtest-kp-1-spg/h_hex_c3_gamma_spglib.inp
View file

@ -25,14 +25,14 @@
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
EPS_DEFAULT 1.0E-9
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-9
MAX_SCF 100
EPS_EIGVAL 1.e-7
EPS_SCF 1.0E-8
MAX_SCF 60
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.35

2
tests/QS/regtest-kp-1/TEST_FILES.toml
View file

@ -28,7 +28,7 @@
"h_inv_red.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34916646889997}]
"h_ortho_sym_red.inp" = [{matcher="E_total", tol=1e-8, ref=-2.73592238316042}]
"h_mono_sym_red.inp" = [{matcher="E_total", tol=1e-10, ref=-3.15139711262736}]
"h_hex_c3_gamma_k290.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41333967352938},
"h_hex_c3_gamma_k290.inp" = [{matcher="E_total", tol=5e-7, ref=-9.41333967352938},
{matcher="N_special_kpoints", tol=0.0, ref=20}]
"h_fcc_wannier90_scf_mp.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
{matcher="N_special_kpoints", tol=0.0, ref=1},

8
tests/QS/regtest-kp-1/h_hex_c3_gamma_k290.inp
View file

@ -24,14 +24,14 @@
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
EPS_DEFAULT 1.0E-9
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-9
MAX_SCF 100
EPS_EIGVAL 1.e-7
EPS_SCF 1.0E-8
MAX_SCF 60
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.35

2
tests/xTB/regtest-3-spglib/TEST_FILES.toml
View file

@ -3,6 +3,6 @@
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"si_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554419625},
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"si_uks_kp_tblite_mixer_spglib.inp" = [{matcher="E_total", tol=6.0E-7, ref=-14.73197199673074},
"si_kp_tblite_mixer_spglib.inp" = [{matcher="E_total", tol=1.0E-6, ref=-14.73197266272724},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
#EOF

4
tests/xTB/regtest-3-spglib/si_uks_kp_tblite_mixer_spglib.inp → tests/xTB/regtest-3-spglib/si_kp_tblite_mixer_spglib.inp
View file

@ -1,14 +1,12 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT si_uks_kp_tblite_mixer_spglib
PROJECT si_kp_tblite_mixer_spglib
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
LSD
MULTIPLICITY 1
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF