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Wannier90: export SCF k-point meshes (#5179)

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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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Dynamics of Condensed Matter 2026-05-13 01:08:59 +02:00 • committed by GitHub
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8 changed files with 499 additions and 49 deletions
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13
docs/methods/dft/k-points.md
View file

@ -103,11 +103,14 @@ space-group-related positions.
## Wannier90
The Wannier90 interface already has its own k-point path controlled by
`DFT%PRINT%WANNIER90%MP_GRID`. It builds and diagonalizes a full Monkhorst-Pack grid for the
Wannier90 export. Atomic k-point symmetry from the SCF setup is not reused, because Wannier90
expects the full mesh and its nearest-neighbour connectivity. Explicit `SCHEME GENERAL` lists and
symmetry-reduced SCF k-point sets are therefore not exported directly to Wannier90.
The Wannier90 interface can either keep its historical k-point path controlled by
`DFT%PRINT%WANNIER90%MP_GRID`, or use the full SCF k-point mesh via
`DFT%PRINT%WANNIER90%KPOINTS_SOURCE SCF`. The SCF source supports Gamma, Monkhorst-Pack, MacDonald,
and explicit `SCHEME GENERAL` k-point meshes. If the SCF calculation used K290 or SPGLIB symmetry
reduction, the corresponding unreduced mesh is regenerated or recovered for the Wannier90 export,
because Wannier90 expects the full mesh and its nearest-neighbour connectivity. The Wannier90
interface still diagonalizes the full export mesh instead of reconstructing full-mesh MO
coefficients from the irreducible SCF orbitals.
## Related Pages

17
src/input_cp2k_print_dft.F
View file

@ -145,6 +145,7 @@ MODULE input_cp2k_print_dft
section_release, &
section_type
USE input_val_types, ONLY: char_t, &
enum_t, &
integer_t, &
lchar_t, &
logical_t, &
@ -2736,6 +2737,22 @@ CONTAINS
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="KPOINTS_SOURCE", &
description="Select the k-point source for the Wannier90 export. MP_GRID keeps "// &
"the historical behavior and builds a full grid from WANNIER90%MP_GRID. SCF uses "// &
"the full k-point mesh from DFT%KPOINTS for Monkhorst-Pack, MacDonald, Gamma, or "// &
"explicit GENERAL k-points. If the SCF calculation uses K290 or SPGLIB symmetry "// &
"reduction, the corresponding unreduced mesh is used for Wannier90 because "// &
"Wannier90 requires a complete mesh.", &
usage="KPOINTS_SOURCE MP_GRID", type_of_var=enum_t, &
enum_c_vals=s2a("MP_GRID", "SCF"), &
enum_i_vals=[0, 1], &
enum_desc=s2a("Build the Wannier90 k-point mesh from WANNIER90%MP_GRID.", &
"Use the full k-point mesh from DFT%KPOINTS."), &
default_i_val=0)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
variants=["ADDED_BANDS"], &
description="Number of MOs/Bands added to the Band Structure calculation.", &

271
src/qs_wannier90.F
View file

@ -47,6 +47,7 @@ MODULE qs_wannier90
dp
USE kpoint_methods, ONLY: kpoint_env_initialize,&
kpoint_init_cell_index,&
kpoint_initialize,&
kpoint_initialize_mo_set,&
kpoint_initialize_mos,&
rskp_transform
@ -81,6 +82,8 @@ MODULE qs_wannier90
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_wannier90'
INTEGER, PARAMETER, PRIVATE :: w90_kpoints_mp_grid = 0, &
w90_kpoints_scf = 1
TYPE berry_matrix_type
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: sinmat => NULL(), cosmat => NULL()
@ -153,28 +156,27 @@ CONTAINS
CHARACTER(len=2) :: asym
CHARACTER(len=20), ALLOCATABLE, DIMENSION(:) :: atom_symbols
CHARACTER(len=default_string_length) :: filename, seed_name
CHARACTER(len=default_string_length) :: filename, input_kp_scheme, seed_name
CHARACTER(LEN=timestamp_length) :: timestamp
INTEGER :: i, i_rep, ib, ib1, ib2, ibs, ik, ik2, ikk, ikpgr, ispin, iunit, ix, iy, iz, k, &
n_rep, nadd, nao, nbs, nexcl, nkp, nmo, nntot, nspins, num_atoms, num_bands, &
num_bands_tot, num_kpts, num_wann
kpoints_source, n_rep, nadd, nao, nbs, nexcl, nkp, nmo, nntot, nspins, num_atoms, &
num_bands, num_bands_tot, num_kpts, num_wann
INTEGER, ALLOCATABLE, DIMENSION(:) :: exclude_bands
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: nblist, nnlist
INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: nncell
INTEGER, DIMENSION(2) :: kp_range
INTEGER, DIMENSION(3) :: mp_grid
INTEGER, DIMENSION(3) :: input_nkp_grid, mp_grid
INTEGER, DIMENSION(:), POINTER :: invals
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
LOGICAL :: diis_step, do_kpoints, gamma_only, &
input_kpoint_symmetry, my_kpgrp, &
mygrp, spinors
REAL(KIND=dp) :: cmmn, ksign, rmmn
LOGICAL :: diis_step, do_kpoints, gamma_only, input_full_grid, input_gamma_centered, &
input_kpoint_symmetry, mp_grid_explicit, mp_grid_valid, my_kpgrp, mygrp, spinors
REAL(KIND=dp) :: cmmn, ksign, rmmn, wkp_ref
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigval
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: atoms_cart, b_latt, kpt_latt
REAL(KIND=dp), DIMENSION(3) :: bvec
REAL(KIND=dp), DIMENSION(3) :: bvec, input_kp_shift
REAL(KIND=dp), DIMENSION(3, 3) :: real_lattice, recip_lattice
REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvalues
REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp
REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvalues, wkp, wkp_source
REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp, xkp_source
TYPE(berry_matrix_type), DIMENSION(:), POINTER :: berry_matrix
TYPE(cell_type), POINTER :: cell
TYPE(cp_blacs_env_type), POINTER :: blacs_env
@ -202,11 +204,11 @@ CONTAINS
! generate all arrays needed for the setup call
CALL section_vals_val_get(input, "SEED_NAME", c_val=seed_name)
CALL section_vals_val_get(input, "MP_GRID", i_vals=invals)
CALL section_vals_val_get(input, "MP_GRID", i_vals=invals, explicit=mp_grid_explicit)
CALL section_vals_val_get(input, "KPOINTS_SOURCE", i_val=kpoints_source)
CALL section_vals_val_get(input, "WANNIER_FUNCTIONS", i_val=num_wann)
CALL section_vals_val_get(input, "ADDED_MOS", i_val=nadd)
mp_grid(1:3) = invals(1:3)
num_kpts = mp_grid(1)*mp_grid(2)*mp_grid(3)
! excluded bands
CALL section_vals_val_get(input, "EXCLUDE_BANDS", n_rep_val=n_rep)
nexcl = 0
@ -230,35 +232,150 @@ CONTAINS
real_lattice(1:3, 1:3) = angstrom*real_lattice(1:3, 1:3)
recip_lattice(1:3, 1:3) = (twopi/angstrom)*TRANSPOSE(recip_lattice(1:3, 1:3))
! k-points
ALLOCATE (kpt_latt(3, num_kpts))
CALL get_qs_env(qs_env, particle_set=particle_set)
NULLIFY (kpoint, qs_kpoint)
NULLIFY (kpoint, qs_kpoint, xkp, wkp, xkp_source, wkp_source)
CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=qs_kpoint)
input_kpoint_symmetry = .FALSE.
input_full_grid = .FALSE.
input_kp_scheme = ""
IF (do_kpoints .AND. ASSOCIATED(qs_kpoint)) THEN
CALL get_kpoint_info(qs_kpoint, kp_scheme=input_kp_scheme, nkp_grid=input_nkp_grid, &
kp_shift=input_kp_shift, symmetry=input_kpoint_symmetry, &
full_grid=input_full_grid, gamma_centered=input_gamma_centered, &
nkp=nkp, xkp=xkp, wkp=wkp)
END IF
CALL kpoint_create(kpoint)
kpoint%kp_scheme = "MONKHORST-PACK"
kpoint%symmetry = .FALSE.
kpoint%nkp_grid(1:3) = mp_grid(1:3)
kpoint%verbose = .FALSE.
kpoint%full_grid = .TRUE.
kpoint%eps_geo = 1.0e-6_dp
kpoint%use_real_wfn = .FALSE.
kpoint%parallel_group_size = 0
i = 0
DO ix = 0, mp_grid(1) - 1
DO iy = 0, mp_grid(2) - 1
DO iz = 0, mp_grid(3) - 1
i = i + 1
kpt_latt(1, i) = REAL(ix, KIND=dp)/REAL(mp_grid(1), KIND=dp)
kpt_latt(2, i) = REAL(iy, KIND=dp)/REAL(mp_grid(2), KIND=dp)
kpt_latt(3, i) = REAL(iz, KIND=dp)/REAL(mp_grid(3), KIND=dp)
SELECT CASE (kpoints_source)
CASE (w90_kpoints_mp_grid)
num_kpts = mp_grid(1)*mp_grid(2)*mp_grid(3)
ALLOCATE (kpt_latt(3, num_kpts))
kpoint%kp_scheme = "MONKHORST-PACK"
kpoint%symmetry = .FALSE.
kpoint%nkp_grid(1:3) = mp_grid(1:3)
kpoint%verbose = .FALSE.
kpoint%full_grid = .TRUE.
kpoint%eps_geo = 1.0e-6_dp
kpoint%use_real_wfn = .FALSE.
kpoint%parallel_group_size = 0
i = 0
DO ix = 0, mp_grid(1) - 1
DO iy = 0, mp_grid(2) - 1
DO iz = 0, mp_grid(3) - 1
i = i + 1
kpt_latt(1, i) = REAL(ix, KIND=dp)/REAL(mp_grid(1), KIND=dp)
kpt_latt(2, i) = REAL(iy, KIND=dp)/REAL(mp_grid(2), KIND=dp)
kpt_latt(3, i) = REAL(iz, KIND=dp)/REAL(mp_grid(3), KIND=dp)
END DO
END DO
END DO
END DO
kpoint%nkp = num_kpts
ALLOCATE (kpoint%xkp(3, num_kpts), kpoint%wkp(num_kpts))
kpoint%wkp(:) = 1._dp/REAL(num_kpts, KIND=dp)
DO i = 1, num_kpts
kpoint%xkp(1:3, i) = (angstrom/twopi)*MATMUL(recip_lattice, kpt_latt(:, i))
END DO
kpoint%nkp = num_kpts
ALLOCATE (kpoint%xkp(3, num_kpts), kpoint%wkp(num_kpts))
kpoint%wkp(:) = 1._dp/REAL(num_kpts, KIND=dp)
DO i = 1, num_kpts
kpoint%xkp(1:3, i) = (angstrom/twopi)*MATMUL(recip_lattice, kpt_latt(:, i))
END DO
CASE (w90_kpoints_scf)
IF (.NOT. do_kpoints .OR. .NOT. ASSOCIATED(qs_kpoint)) THEN
CPABORT("WANNIER90%KPOINTS_SOURCE SCF requires an active DFT%KPOINTS section.")
END IF
SELECT CASE (TRIM(input_kp_scheme))
CASE ("GAMMA")
mp_grid(:) = 1
num_kpts = 1
ALLOCATE (kpt_latt(3, num_kpts))
kpt_latt(1:3, 1) = 0.0_dp
kpoint%kp_scheme = "GAMMA"
kpoint%symmetry = .FALSE.
kpoint%verbose = .FALSE.
kpoint%full_grid = .TRUE.
kpoint%eps_geo = 1.0e-6_dp
kpoint%use_real_wfn = .FALSE.
kpoint%parallel_group_size = 0
kpoint%nkp = num_kpts
ALLOCATE (kpoint%xkp(3, num_kpts), kpoint%wkp(num_kpts))
kpoint%xkp(1:3, 1) = 0.0_dp
kpoint%wkp(1) = 1.0_dp
CASE ("MONKHORST-PACK", "MACDONALD")
mp_grid(1:3) = input_nkp_grid(1:3)
kpoint%kp_scheme = input_kp_scheme
kpoint%symmetry = .FALSE.
kpoint%nkp_grid(1:3) = input_nkp_grid(1:3)
kpoint%kp_shift(1:3) = input_kp_shift(1:3)
kpoint%gamma_centered = input_gamma_centered
kpoint%verbose = .FALSE.
kpoint%full_grid = .TRUE.
kpoint%eps_geo = 1.0e-6_dp
kpoint%use_real_wfn = .FALSE.
kpoint%parallel_group_size = 0
CALL kpoint_initialize(kpoint, particle_set, cell)
num_kpts = kpoint%nkp
ALLOCATE (kpt_latt(3, num_kpts))
kpt_latt(1:3, 1:num_kpts) = kpoint%xkp(1:3, 1:num_kpts)
IF (input_kpoint_symmetry .AND. .NOT. input_full_grid .AND. iw > 0) THEN
WRITE (iw, '(T2,A)') &
"WANNIER90| SCF k-points are symmetry-reduced; regenerating the full SCF mesh."
WRITE (iw, '(T2,A)') &
"WANNIER90| The full exported mesh is diagonalized for the Wannier90 files."
END IF
CASE ("GENERAL")
IF (ASSOCIATED(qs_kpoint%xkp_input)) THEN
xkp_source => qs_kpoint%xkp_input
wkp_source => qs_kpoint%wkp_input
ELSE
xkp_source => xkp
wkp_source => wkp
END IF
IF (.NOT. ASSOCIATED(xkp_source) .OR. .NOT. ASSOCIATED(wkp_source)) THEN
CPABORT("Could not access the SCF GENERAL k-point set for the Wannier90 export.")
END IF
num_kpts = SIZE(wkp_source)
ALLOCATE (kpt_latt(3, num_kpts))
kpt_latt(1:3, 1:num_kpts) = xkp_source(1:3, 1:num_kpts)
IF (mp_grid_explicit) THEN
IF (mp_grid(1)*mp_grid(2)*mp_grid(3) /= num_kpts) THEN
CPABORT("WANNIER90%MP_GRID must contain exactly as many points as the SCF GENERAL mesh.")
END IF
ELSE
CALL infer_wannier_mp_grid(kpt_latt, mp_grid, mp_grid_valid)
IF (.NOT. mp_grid_valid) THEN
CPABORT("Could not infer WANNIER90%MP_GRID from the SCF GENERAL mesh.")
END IF
END IF
wkp_ref = 1.0_dp/REAL(num_kpts, KIND=dp)
DO i = 1, num_kpts
IF (ABS(wkp_source(i) - wkp_ref) > 1.0e-10_dp) THEN
CPABORT("WANNIER90%KPOINTS_SOURCE SCF requires equally weighted GENERAL k-points.")
END IF
END DO
kpoint%kp_scheme = "GENERAL"
kpoint%symmetry = .FALSE.
kpoint%nkp_grid(1:3) = mp_grid(1:3)
kpoint%verbose = .FALSE.
kpoint%full_grid = .TRUE.
kpoint%eps_geo = 1.0e-6_dp
kpoint%use_real_wfn = .FALSE.
kpoint%parallel_group_size = 0
kpoint%nkp = num_kpts
ALLOCATE (kpoint%xkp(3, num_kpts), kpoint%wkp(num_kpts))
kpoint%xkp(1:3, 1:num_kpts) = xkp_source(1:3, 1:num_kpts)
kpoint%wkp(1:num_kpts) = wkp_ref
IF (input_kpoint_symmetry .AND. .NOT. input_full_grid .AND. iw > 0) THEN
WRITE (iw, '(T2,A)') &
"WANNIER90| SCF k-points are symmetry-reduced; using the full input GENERAL mesh."
WRITE (iw, '(T2,A)') &
"WANNIER90| The full exported mesh is diagonalized for the Wannier90 files."
END IF
CASE DEFAULT
CPABORT("WANNIER90%KPOINTS_SOURCE SCF does not support this DFT%KPOINTS scheme.")
END SELECT
CASE DEFAULT
CPABORT("Unknown WANNIER90%KPOINTS_SOURCE setting.")
END SELECT
! number of bands in calculation
CALL get_qs_env(qs_env, mos=mos)
CALL get_mo_set(mo_set=mos(1), nao=nao, nmo=num_bands_tot)
@ -332,12 +449,7 @@ CONTAINS
! calculate bands
NULLIFY (qs_env_kp)
CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=qs_kpoint)
input_kpoint_symmetry = .FALSE.
IF (do_kpoints .AND. ASSOCIATED(qs_kpoint)) THEN
CALL get_kpoint_info(qs_kpoint, symmetry=input_kpoint_symmetry)
END IF
IF (input_kpoint_symmetry .AND. iw > 0) THEN
IF (kpoints_source == w90_kpoints_mp_grid .AND. input_kpoint_symmetry .AND. iw > 0) THEN
WRITE (iw, '(T2,A)') &
"WANNIER90| Atomic k-point symmetry from the SCF calculation is not reused."
WRITE (iw, '(T2,A)') &
@ -615,4 +727,75 @@ CONTAINS
END SUBROUTINE wannier90_files
! **************************************************************************************************
!> \brief Infer a tensor-product Wannier90 mesh from explicit fractional k-point coordinates.
!> \param kpt_latt explicit k-point coordinates in reciprocal-lattice units
!> \param mp_grid inferred mesh dimensions
!> \param valid true if the coordinate set is compatible with a tensor-product mesh
! **************************************************************************************************
SUBROUTINE infer_wannier_mp_grid(kpt_latt, mp_grid, valid)
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: kpt_latt
INTEGER, DIMENSION(3), INTENT(OUT) :: mp_grid
LOGICAL, INTENT(OUT) :: valid
INTEGER :: coord_id, i, idim, idx, n_unique, &
num_kpts, stride, unique_id
LOGICAL :: known
LOGICAL, ALLOCATABLE, DIMENSION(:) :: seen
REAL(KIND=dp) :: coord
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: unique_coord
num_kpts = SIZE(kpt_latt, 2)
mp_grid(:) = 0
ALLOCATE (unique_coord(3, num_kpts))
DO idim = 1, 3
n_unique = 0
DO i = 1, num_kpts
coord = kpt_latt(idim, i) - FLOOR(kpt_latt(idim, i))
IF (ABS(coord - 1.0_dp) < 1.0e-8_dp) coord = 0.0_dp
known = .FALSE.
DO unique_id = 1, n_unique
IF (ABS(unique_coord(idim, unique_id) - coord) < 1.0e-8_dp) THEN
known = .TRUE.
EXIT
END IF
END DO
IF (.NOT. known) THEN
n_unique = n_unique + 1
unique_coord(idim, n_unique) = coord
END IF
END DO
mp_grid(idim) = n_unique
END DO
valid = (mp_grid(1)*mp_grid(2)*mp_grid(3) == num_kpts)
IF (valid) THEN
ALLOCATE (seen(num_kpts))
seen(:) = .FALSE.
DO i = 1, num_kpts
idx = 1
stride = 1
DO idim = 1, 3
coord = kpt_latt(idim, i) - FLOOR(kpt_latt(idim, i))
IF (ABS(coord - 1.0_dp) < 1.0e-8_dp) coord = 0.0_dp
coord_id = 0
DO unique_id = 1, mp_grid(idim)
IF (ABS(unique_coord(idim, unique_id) - coord) < 1.0e-8_dp) THEN
coord_id = unique_id
EXIT
END IF
END DO
CPASSERT(coord_id > 0)
idx = idx + (coord_id - 1)*stride
stride = stride*mp_grid(idim)
END DO
IF (seen(idx)) valid = .FALSE.
seen(idx) = .TRUE.
END DO
valid = valid .AND. ALL(seen)
DEALLOCATE (seen)
END IF
DEALLOCATE (unique_coord)
END SUBROUTINE infer_wannier_mp_grid
END MODULE qs_wannier90

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

@ -19,6 +19,8 @@
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_general_spglib_backend.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_general_wannier90_spglib.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_general_spglib_method_k290_backend.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_general_geo_opt_spglib_backend.inp" = [{matcher="E_total", tol=1e-8, ref=-4.34524388162712},

83
tests/QS/regtest-kp-1-spglib/h_fcc_general_wannier90_spglib.inp Normal file
View file

@ -0,0 +1,83 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H_FCC_GENERAL_WANNIER90_SPGLIB
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
KPOINT -0.25 -0.25 -0.25 1.0
KPOINT -0.25 -0.25 0.25 1.0
KPOINT -0.25 0.25 -0.25 1.0
KPOINT -0.25 0.25 0.25 1.0
KPOINT 0.25 -0.25 -0.25 1.0
KPOINT 0.25 -0.25 0.25 1.0
KPOINT 0.25 0.25 -0.25 1.0
KPOINT 0.25 0.25 0.25 1.0
SCHEME GENERAL
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
WAVEFUNCTIONS COMPLEX
&END KPOINTS
&MGRID
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&PRINT
&WANNIER90 ON
KPOINTS_SOURCE SCF
SEED_NAME H_FCC_GENERAL_WANNIER90_SPGLIB
WANNIER_FUNCTIONS 1
&END WANNIER90
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-9
MAX_SCF 100
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.50
METHOD BROYDEN_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
&END CELL
&COORD
SCALED
H 0.000000 0.000000 0.000000
H 0.500000 0.500000 0.000000
H 0.500000 0.000000 0.500000
H 0.000000 0.500000 0.500000
H 0.250000 0.250000 0.250000
H 0.250000 0.750000 0.750000
H 0.750000 0.250000 0.750000
H 0.750000 0.750000 0.250000
&END COORD
&KIND H
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q1
POTENTIAL GTH-GGA-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL

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

@ -38,5 +38,9 @@
{matcher="N_special_kpoints", tol=0.0, ref=12}]
"h_fcc_general_k290.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359535},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_general_wannier90_k290.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_wannier90_scf_mp.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_tetra_c4_sym_red.inp" = [{matcher="E_total", tol=1e-8, ref=-3.95113501866984}]
#EOF

83
tests/QS/regtest-kp-1/h_fcc_general_wannier90_k290.inp Normal file
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&GLOBAL
PRINT_LEVEL LOW
PROJECT H_FCC_GENERAL_WANNIER90_K290
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
KPOINT -0.25 -0.25 -0.25 1.0
KPOINT -0.25 -0.25 0.25 1.0
KPOINT -0.25 0.25 -0.25 1.0
KPOINT -0.25 0.25 0.25 1.0
KPOINT 0.25 -0.25 -0.25 1.0
KPOINT 0.25 -0.25 0.25 1.0
KPOINT 0.25 0.25 -0.25 1.0
KPOINT 0.25 0.25 0.25 1.0
SCHEME GENERAL
SYMMETRY ON
SYMMETRY_BACKEND K290
VERBOSE T
WAVEFUNCTIONS COMPLEX
&END KPOINTS
&MGRID
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&PRINT
&WANNIER90 ON
KPOINTS_SOURCE SCF
SEED_NAME H_FCC_GENERAL_WANNIER90_K290
WANNIER_FUNCTIONS 1
&END WANNIER90
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-9
MAX_SCF 100
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.50
METHOD BROYDEN_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
&END CELL
&COORD
SCALED
H 0.000000 0.000000 0.000000
H 0.500000 0.500000 0.000000
H 0.500000 0.000000 0.500000
H 0.000000 0.500000 0.500000
H 0.250000 0.250000 0.250000
H 0.250000 0.750000 0.750000
H 0.750000 0.250000 0.750000
H 0.750000 0.750000 0.250000
&END COORD
&KIND H
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q1
POTENTIAL GTH-GGA-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL

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tests/QS/regtest-kp-1/h_fcc_wannier90_scf_mp.inp Normal file
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&GLOBAL
PRINT_LEVEL LOW
PROJECT H_FCC_WANNIER90_SCF_MP
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
SYMMETRY_BACKEND K290
VERBOSE T
WAVEFUNCTIONS COMPLEX
&END KPOINTS
&MGRID
CUTOFF 100
REL_CUTOFF 30
&END MGRID
&PRINT
&WANNIER90 ON
KPOINTS_SOURCE SCF
SEED_NAME H_FCC_WANNIER90_SCF_MP
WANNIER_FUNCTIONS 1
&END WANNIER90
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-9
MAX_SCF 100
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.50
METHOD BROYDEN_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
&END CELL
&COORD
SCALED
H 0.000000 0.000000 0.000000
H 0.500000 0.500000 0.000000
H 0.500000 0.000000 0.500000
H 0.000000 0.500000 0.500000
H 0.250000 0.250000 0.250000
H 0.250000 0.750000 0.750000
H 0.750000 0.250000 0.750000
H 0.750000 0.750000 0.250000
&END COORD
&KIND H
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q1
POTENTIAL GTH-GGA-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL