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Add k-point symmetry backends and guards (#5124)

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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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Dynamics of Condensed Matter 2026-05-04 11:09:36 +02:00 • committed by GitHub
parent 33b928ff10
commit 9cf845759d
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25 changed files with 1563 additions and 104 deletions
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304
src/cryssym.F
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@ -46,6 +46,7 @@ MODULE cryssym
LOGICAL :: fullgrid = .FALSE.
LOGICAL :: inversion_only = .FALSE.
LOGICAL :: spglib_reduction = .FALSE.
LOGICAL :: spglib_backend = .FALSE.
INTEGER :: plevel = 0
INTEGER :: punit = -1
INTEGER :: istriz = -1
@ -71,11 +72,11 @@ MODULE cryssym
INTEGER, DIMENSION(:, :, :), ALLOCATABLE :: rotations
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: translations
!K290
REAL(KIND=dp), DIMENSION(3, 3, 48) :: rt = 0.0_dp
REAL(KIND=dp), DIMENSION(3, 48) :: vt = 0.0_dp
REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: rt
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: vt
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: f0
INTEGER :: nrtot = 0
INTEGER, DIMENSION(48) :: ibrot = 1
INTEGER, DIMENSION(:), ALLOCATABLE :: ibrot
END TYPE csym_type
CONTAINS
@ -114,9 +115,18 @@ CONTAINS
IF (ALLOCATED(csym%kpop)) THEN
DEALLOCATE (csym%kpop)
END IF
IF (ALLOCATED(csym%rt)) THEN
DEALLOCATE (csym%rt)
END IF
IF (ALLOCATED(csym%vt)) THEN
DEALLOCATE (csym%vt)
END IF
IF (ALLOCATED(csym%f0)) THEN
DEALLOCATE (csym%f0)
END IF
IF (ALLOCATED(csym%ibrot)) THEN
DEALLOCATE (csym%ibrot)
END IF
END SUBROUTINE release_csym_type
@ -225,22 +235,24 @@ CONTAINS
!> \param full_grid ...
!> \param inversion_symmetry_only ...
!> \param use_spglib_reduction ...
!> \param use_spglib_backend ...
! **************************************************************************************************
SUBROUTINE kpoint_gen(csym, nk, symm, shift, full_grid, inversion_symmetry_only, &
use_spglib_reduction)
use_spglib_reduction, use_spglib_backend)
TYPE(csym_type) :: csym
INTEGER, INTENT(IN) :: nk(3)
LOGICAL, INTENT(IN), OPTIONAL :: symm
REAL(KIND=dp), INTENT(IN), OPTIONAL :: shift(3)
LOGICAL, INTENT(IN), OPTIONAL :: full_grid, inversion_symmetry_only, &
use_spglib_reduction
use_spglib_reduction, &
use_spglib_backend
CHARACTER(LEN=*), PARAMETER :: routineN = 'kpoint_gen'
INTEGER :: handle, i, ik, j, nkp, nkpts
INTEGER, ALLOCATABLE, DIMENSION(:) :: kpop, xptr
LOGICAL :: fullmesh, inversion_only, &
spglib_reduction
spglib_backend, spglib_reduction
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: wkp
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: xkp
@ -278,8 +290,26 @@ CONTAINS
END IF
csym%spglib_reduction = spglib_reduction
IF (PRESENT(use_spglib_backend)) THEN
spglib_backend = use_spglib_backend
ELSE
spglib_backend = .FALSE.
END IF
csym%spglib_backend = spglib_backend
IF (spglib_backend .AND. .NOT. spglib_reduction) THEN
CALL cp_abort(__LOCATION__, &
"SYMMETRY_BACKEND SPGLIB requires SYMMETRY_REDUCTION_METHOD SPGLIB")
END IF
csym%nkpoint = 0
csym%mesh(1:3) = nk(1:3)
csym%nrtot = 0
IF (ALLOCATED(csym%rt)) DEALLOCATE (csym%rt)
IF (ALLOCATED(csym%vt)) DEALLOCATE (csym%vt)
IF (ALLOCATED(csym%ibrot)) DEALLOCATE (csym%ibrot)
IF (ALLOCATED(csym%f0)) DEALLOCATE (csym%f0)
ALLOCATE (csym%rt(3, 3, 0), csym%vt(3, 0), csym%ibrot(0), csym%f0(csym%nat, 0))
nkpts = nk(1)*nk(2)*nk(3)
ALLOCATE (xkp(3, nkpts), wkp(nkpts), kpop(nkpts))
@ -311,10 +341,10 @@ CONTAINS
END IF
CALL full_grid_gen(nk, xkp, wkp, shift)
IF (spglib_reduction) THEN
IF (spglib_backend) THEN
CALL kp_symmetry_spglib(csym, xkp, wkp, kpop)
ELSE
CALL kp_symmetry(csym, xkp, wkp, kpop)
CALL kp_symmetry(csym, xkp, wkp, kpop, use_spglib_reduction=spglib_reduction)
END IF
END IF
@ -399,19 +429,23 @@ CONTAINS
!> \param xkp ...
!> \param wkp ...
!> \param kpop ...
!> \param use_spglib_reduction ...
! **************************************************************************************************
SUBROUTINE kp_symmetry(csym, xkp, wkp, kpop)
SUBROUTINE kp_symmetry(csym, xkp, wkp, kpop, use_spglib_reduction)
TYPE(csym_type) :: csym
REAL(KIND=dp), DIMENSION(:, :) :: xkp
REAL(KIND=dp), DIMENSION(:) :: wkp
INTEGER, DIMENSION(:) :: kpop
LOGICAL, INTENT(IN), OPTIONAL :: use_spglib_reduction
INTEGER :: i, ihc, ihg, indpg, iou, iq1, iq2, iq3, &
istriz, isy, li, nat, nc, nhash, &
nkpoint, nsp, ntvec
nkpoint, nrot, nsp, ntvec
INTEGER, ALLOCATABLE, DIMENSION(:) :: includ, isc, list, lwght, ty
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: f0, lrot
INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: srot
INTEGER, DIMENSION(48) :: ib
LOGICAL :: spglib_reduction
REAL(KIND=dp) :: alat
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rlist, rx, tvec, wvkl, xkapa
REAL(KIND=dp), DIMENSION(3) :: a1, a2, a3, b1, b2, b3, origin, wvk0
@ -428,6 +462,11 @@ CONTAINS
nkpoint = 10*iq1*iq2*iq3
wvk0 = csym%wvk0
istriz = csym%istriz
IF (PRESENT(use_spglib_reduction)) THEN
spglib_reduction = use_spglib_reduction
ELSE
spglib_reduction = .FALSE.
END IF
a1(1:3) = hmat(1:3, 1)
a2(1:3) = hmat(1:3, 2)
a3(1:3) = hmat(1:3, 3)
@ -450,6 +489,7 @@ CONTAINS
"*******************************************************************************"
END IF
CALL cite_reference(Worlton1972)
IF (spglib_reduction) CALL cite_reference(Togo2018)
CALL K290s(iou, nat, nkpoint, nsp, iq1, iq2, iq3, istriz, &
a1, a2, a3, alat, strain, xkapa, rx, tvec, &
@ -467,17 +507,29 @@ CONTAINS
"*******************************************************************************"
END IF
csym%rt = r
csym%vt = vt
csym%nrtot = nc
IF (ALLOCATED(csym%rt)) DEALLOCATE (csym%rt)
IF (ALLOCATED(csym%vt)) DEALLOCATE (csym%vt)
IF (ALLOCATED(csym%ibrot)) DEALLOCATE (csym%ibrot)
IF (ALLOCATED(csym%f0)) DEALLOCATE (csym%f0)
ALLOCATE (csym%rt(3, 3, nc), csym%vt(3, nc), csym%ibrot(nc))
csym%vt(1:3, 1:nc) = vt(1:3, 1:nc)
ALLOCATE (csym%f0(nat, nc))
DO i = 1, nc
csym%rt(1:3, 1:3, i) = r(1:3, 1:3, ib(i))
csym%f0(1:nat, i) = f0(i, 1:nat)
END DO
csym%ibrot = 0
csym%ibrot(1:nc) = ib(1:nc)
CALL reduce_kpoint_mesh(csym, xkp, wkp, kpop, nc, ib, r, a1, a2, a3, b1, b2, b3, alat)
IF (spglib_reduction) THEN
ALLOCATE (srot(3, 3, csym%n_operations))
CALL setup_spglib_reduction_rotations(csym, srot, nrot)
CALL reduce_spglib_kpoint_mesh_k290(csym, xkp, wkp, kpop, srot, nrot, &
a1, a2, a3, b1, b2, b3, alat)
DEALLOCATE (srot)
ELSE
CALL reduce_kpoint_mesh(csym, xkp, wkp, kpop, nc, ib, r, a1, a2, a3, b1, b2, b3, alat)
END IF
DEALLOCATE (xkapa, rx, tvec, ty, isc, f0)
DEALLOCATE (wvkl, rlist, includ, list)
DEALLOCATE (lrot, lwght)
@ -498,7 +550,7 @@ CONTAINS
INTEGER, DIMENSION(:) :: kpop
INTEGER :: iou, nrot
INTEGER, DIMENSION(3, 3, 48) :: srot
INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: srot
iou = csym%punit
IF (iou > 0) THEN
@ -509,8 +561,10 @@ CONTAINS
END IF
CALL cite_reference(Togo2018)
ALLOCATE (srot(3, 3, csym%n_operations))
CALL setup_spglib_operations(csym, srot, nrot)
CALL reduce_spglib_kpoint_mesh(csym, xkp, wkp, kpop, srot, nrot)
DEALLOCATE (srot)
IF (iou > 0) THEN
WRITE (iou, '((T2,A79))') &
@ -522,14 +576,14 @@ CONTAINS
END SUBROUTINE kp_symmetry_spglib
! **************************************************************************************************
!> \brief Store unique SPGLIB point operations in the K290-compatible symmetry fields
!> \brief Store usable SPGLIB space-group operations for k-point symmetry
!> \param csym ...
!> \param srot integer rotations in fractional coordinates
!> \param nrot number of stored rotations
! **************************************************************************************************
SUBROUTINE setup_spglib_operations(csym, srot, nrot)
TYPE(csym_type) :: csym
INTEGER, DIMENSION(3, 3, 48), INTENT(OUT) :: srot
INTEGER, DIMENSION(:, :, :), INTENT(OUT) :: srot
INTEGER, INTENT(OUT) :: nrot
INTEGER :: iop, jop, pass
@ -543,12 +597,16 @@ CONTAINS
CPASSERT(csym%symlib)
srot = 0
csym%nrtot = 0
IF (ALLOCATED(csym%rt)) DEALLOCATE (csym%rt)
IF (ALLOCATED(csym%vt)) DEALLOCATE (csym%vt)
IF (ALLOCATED(csym%ibrot)) DEALLOCATE (csym%ibrot)
IF (ALLOCATED(csym%f0)) DEALLOCATE (csym%f0)
ALLOCATE (csym%rt(3, 3, csym%n_operations), csym%vt(3, csym%n_operations))
ALLOCATE (csym%ibrot(csym%n_operations), csym%f0(csym%nat, csym%n_operations))
csym%rt = 0.0_dp
csym%vt = 0.0_dp
csym%ibrot = 0
csym%nrtot = 0
IF (ALLOCATED(csym%f0)) DEALLOCATE (csym%f0)
ALLOCATE (csym%f0(csym%nat, 48))
csym%f0 = 0
eps = MAX(1.e-12_dp, 10.0_dp*csym%delta)
@ -576,7 +634,9 @@ CONTAINS
duplicate = .FALSE.
DO jop = 1, nrot
IF (ALL(irot == srot(:, :, jop))) THEN
IF (ALL(irot == srot(:, :, jop)) .AND. &
ALL(ABS(csym%translations(1:3, iop) - csym%vt(1:3, jop) - &
ANINT(csym%translations(1:3, iop) - csym%vt(1:3, jop))) <= eps)) THEN
duplicate = .TRUE.
EXIT
END IF
@ -587,7 +647,6 @@ CONTAINS
IF (.NOT. valid) CYCLE
nrot = nrot + 1
IF (nrot > 48) CALL cp_abort(__LOCATION__, "Too many SPGLIB point-group operations")
srot(1:3, 1:3, nrot) = irot(1:3, 1:3)
rfrac(1:3, 1:3) = REAL(irot(1:3, 1:3), KIND=dp)
@ -604,6 +663,56 @@ CONTAINS
END SUBROUTINE setup_spglib_operations
! **************************************************************************************************
!> \brief Store unique SPGLIB rotations for K290-backend diagnostic reduction
!> \param csym ...
!> \param srot integer rotations in fractional coordinates
!> \param nrot number of stored rotations
! **************************************************************************************************
SUBROUTINE setup_spglib_reduction_rotations(csym, srot, nrot)
TYPE(csym_type) :: csym
INTEGER, DIMENSION(:, :, :), INTENT(OUT) :: srot
INTEGER, INTENT(OUT) :: nrot
INTEGER :: iop, jop, pass
INTEGER, DIMENSION(3, 3) :: eye, irot
LOGICAL :: duplicate, identity
CPASSERT(csym%symlib)
srot = 0
eye = 0
eye(1, 1) = 1
eye(2, 2) = 1
eye(3, 3) = 1
nrot = 0
! Keep the identity first, matching the representative k-point operation.
DO pass = 1, 2
DO iop = 1, csym%n_operations
irot(1:3, 1:3) = csym%rotations(1:3, 1:3, iop)
identity = ALL(irot == eye)
IF (pass == 1 .AND. .NOT. identity) CYCLE
IF (pass == 2 .AND. identity) CYCLE
duplicate = .FALSE.
DO jop = 1, nrot
IF (ALL(irot == srot(:, :, jop))) THEN
duplicate = .TRUE.
EXIT
END IF
END DO
IF (duplicate) CYCLE
nrot = nrot + 1
srot(1:3, 1:3, nrot) = irot(1:3, 1:3)
END DO
END DO
IF (nrot == 0) CALL cp_abort(__LOCATION__, "SPGLIB did not return usable symmetry rotations")
END SUBROUTINE setup_spglib_reduction_rotations
! **************************************************************************************************
!> \brief Determine the atom permutation generated by a SPGLIB space-group operation
!> \param csym ...
@ -673,7 +782,7 @@ CONTAINS
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: xkp
REAL(KIND=dp), DIMENSION(:) :: wkp
INTEGER, DIMENSION(:) :: kpop
INTEGER, DIMENSION(3, 3, 48), INTENT(IN) :: srot
INTEGER, DIMENSION(:, :, :), INTENT(IN) :: srot
INTEGER, INTENT(IN) :: nrot
INTEGER :: i, iop, isign, j, kr, nkpts, score
@ -744,6 +853,151 @@ CONTAINS
END SUBROUTINE reduce_spglib_kpoint_mesh
! **************************************************************************************************
!> \brief Reduce a k-point mesh with SPGLIB rotations and K290 operations
!> \param csym ...
!> \param xkp full k-point mesh in reciprocal lattice coordinates
!> \param wkp reduced k-point weights
!> \param kpop K290 operation mapping the representative k-point to a mesh point
!> \param srot SPGLIB integer rotations in fractional coordinates
!> \param nrot number of stored rotations
!> \param a1 first lattice vector
!> \param a2 second lattice vector
!> \param a3 third lattice vector
!> \param b1 first reciprocal lattice vector
!> \param b2 second reciprocal lattice vector
!> \param b3 third reciprocal lattice vector
!> \param alat lattice scaling used by K290
! **************************************************************************************************
SUBROUTINE reduce_spglib_kpoint_mesh_k290(csym, xkp, wkp, kpop, srot, nrot, &
a1, a2, a3, b1, b2, b3, alat)
TYPE(csym_type) :: csym
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: xkp
REAL(KIND=dp), DIMENSION(:) :: wkp
INTEGER, DIMENSION(:) :: kpop
INTEGER, DIMENSION(:, :, :), INTENT(IN) :: srot
INTEGER, INTENT(IN) :: nrot
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: a1, a2, a3, b1, b2, b3
REAL(KIND=dp), INTENT(IN) :: alat
INTEGER :: i, iop, isign, j, k290_op, nkpts
INTEGER, DIMENSION(3, 3) :: krot
LOGICAL :: valid
REAL(KIND=dp) :: eps
REAL(KIND=dp), DIMENSION(3) :: diff, rr
nkpts = SIZE(wkp)
eps = MAX(1.e-12_dp, 10.0_dp*csym%delta)
wkp = 0.0_dp
kpop = 0
csym%kplink(1, :) = 0
DO i = 1, nkpts
IF (csym%kplink(1, i) /= 0) CYCLE
csym%kplink(1, i) = i
wkp(i) = 1.0_dp
kpop(i) = 1
DO iop = 1, nrot
krot = reciprocal_rotation(srot(:, :, iop))
DO isign = 1, 2
rr(1:3) = MATMUL(REAL(krot(1:3, 1:3), KIND=dp), xkp(1:3, i))
IF (isign == 2) rr(1:3) = -rr(1:3)
DO j = 1, nkpts
diff(1:3) = xkp(1:3, j) - rr(1:3)
diff(1:3) = diff(1:3) - ANINT(diff(1:3))
IF (ALL(ABS(diff(1:3)) < eps)) THEN
IF (j == i) EXIT
IF (csym%kplink(1, j) /= 0) THEN
CPASSERT(csym%kplink(1, j) == i)
EXIT
END IF
CALL find_k290_kpoint_operation(csym, xkp(1:3, i), xkp(1:3, j), &
a1, a2, a3, b1, b2, b3, alat, &
k290_op, valid)
IF (.NOT. valid) THEN
CALL cp_abort(__LOCATION__, &
"SPGLIB k-point mapping is not represented by K290 backend")
END IF
csym%kplink(1, j) = i
wkp(i) = wkp(i) + 1.0_dp
kpop(j) = k290_op
EXIT
END IF
END DO
IF (j > nkpts) CYCLE
END DO
END DO
END DO
DO i = 1, nkpts
CPASSERT(csym%kplink(1, i) /= 0)
CPASSERT(kpop(i) /= 0)
END DO
END SUBROUTINE reduce_spglib_kpoint_mesh_k290
! **************************************************************************************************
!> \brief Find a K290 operation that maps one fractional k-point to another
!> \param csym ...
!> \param xref representative k-point
!> \param xtarget target k-point
!> \param a1 first lattice vector
!> \param a2 second lattice vector
!> \param a3 third lattice vector
!> \param b1 first reciprocal lattice vector
!> \param b2 second reciprocal lattice vector
!> \param b3 third reciprocal lattice vector
!> \param alat lattice scaling used by K290
!> \param k290_op K290 operation identifier
!> \param valid whether a matching K290 operation was found
! **************************************************************************************************
SUBROUTINE find_k290_kpoint_operation(csym, xref, xtarget, a1, a2, a3, b1, b2, b3, alat, &
k290_op, valid)
TYPE(csym_type) :: csym
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: xref, xtarget, a1, a2, a3, b1, b2, b3
REAL(KIND=dp), INTENT(IN) :: alat
INTEGER, INTENT(OUT) :: k290_op
LOGICAL, INTENT(OUT) :: valid
INTEGER :: ibsign, iop, kr
REAL(KIND=dp) :: eps
REAL(KIND=dp), DIMENSION(3) :: diff, rr, wcart
eps = MAX(1.e-12_dp, 10.0_dp*csym%delta)
k290_op = 0
valid = .FALSE.
DO iop = 1, csym%nrtot
kr = csym%ibrot(iop)
IF (kr < 1 .OR. kr > SIZE(csym%rt, 3)) CYCLE
DO ibsign = 1, 2
wcart(1:3) = alat*(xref(1)*b1(1:3) + xref(2)*b2(1:3) + xref(3)*b3(1:3))
wcart(1:3) = kp_apply_operation(wcart(1:3), csym%rt(1:3, 1:3, kr))
IF (ibsign == 2) THEN
wcart(1:3) = -wcart(1:3)
kr = -kr
END IF
rr(1) = DOT_PRODUCT(a1(1:3), wcart(1:3))/alat
rr(2) = DOT_PRODUCT(a2(1:3), wcart(1:3))/alat
rr(3) = DOT_PRODUCT(a3(1:3), wcart(1:3))/alat
diff(1:3) = xtarget(1:3) - rr(1:3)
diff(1:3) = diff(1:3) - ANINT(diff(1:3))
IF (ALL(ABS(diff(1:3)) < eps)) THEN
k290_op = kr
valid = .TRUE.
RETURN
END IF
END DO
END DO
END SUBROUTINE find_k290_kpoint_operation
! **************************************************************************************************
!> \brief Score SPGLIB operations to choose stable atom transformations
!> \param csym ...
@ -767,7 +1021,7 @@ CONTAINS
DO i = 1, nat
IF (csym%f0(i, iop) /= i) score = score + 100
END DO
IF (ANY(ABS(csym%vt(1:3, iop) - ANINT(csym%vt(1:3, iop))) > eps)) score = score + 100000000
IF (ANY(ABS(csym%vt(1:3, iop) - ANINT(csym%vt(1:3, iop))) > eps)) score = score + 10
eye = 0
eye(1, 1) = 1
@ -1026,7 +1280,7 @@ CONTAINS
WRITE (iunit, '(/,A)') " Atom Transformation Table"
nat = SIZE(csym%f0, 1)
DO i = 1, csym%nrtot
WRITE (iunit, '(T10,A,I3,(T21,12I5))') " Rot=", csym%ibrot(i), csym%f0(1:nat, i)
WRITE (iunit, '(T10,A,I5,(T21,12I5))') " Rot=", csym%ibrot(i), csym%f0(1:nat, i)
END DO
END IF
END IF

34
src/input_cp2k_kpoints.F
View file

@ -37,12 +37,15 @@ MODULE input_cp2k_kpoints
INTEGER, PARAMETER :: use_real_wfn = 101, &
use_complex_wfn = 100, &
use_k290_kpoint_symmetry = 200, &
use_spglib_kpoint_symmetry = 201
use_spglib_kpoint_symmetry = 201, &
use_k290_kpoint_backend = 300, &
use_spglib_kpoint_backend = 301
PUBLIC :: create_kpoints_section
PUBLIC :: create_kpoint_set_section
PUBLIC :: use_real_wfn, use_complex_wfn
PUBLIC :: use_k290_kpoint_symmetry, use_spglib_kpoint_symmetry
PUBLIC :: use_k290_kpoint_backend, use_spglib_kpoint_backend
CONTAINS
@ -57,6 +60,7 @@ CONTAINS
!> WAVEFUNCTION [real, complex]
!> FULL_GRID [on, off]
!> INVERSION_SYMMETRY_ONLY [on, off]
!> SYMMETRY_BACKEND [K290, SPGLIB]
!> SYMMETRY_REDUCTION_METHOD [K290, SPGLIB]
!> VERBOSE [on, off]
!> EPS_SYMMETRY value
@ -86,7 +90,9 @@ CONTAINS
newline// &
"For `MONKHORST-PACK` the number of k points in all 3 dimensions has to"// &
" be supplied along with the keyword. For `MACDONALD` also the list of shifts."// &
" E.g. `MONKHORST-PACK 12 12 8`, `MACDONALD 4 4 4 0.25 0.25 0.25`", &
" E.g. `MONKHORST-PACK 12 12 8`, `MACDONALD 4 4 4 0.25 0.25 0.25`."// &
" `GENERAL` uses the explicitly listed k-points as supplied and does not apply"// &
" SYMMETRY_BACKEND or SYMMETRY_REDUCTION_METHOD.", &
usage="SCHEME {KPMETHOD} {integer} {integer} ..", &
citations=[Monkhorst1976, MacDonald1978], &
n_var=-1, type_of_var=char_t)
@ -132,11 +138,29 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SYMMETRY_BACKEND", &
description="Select the backend used to provide and apply atomic "// &
"k-point symmetry operations. K290 is the established default. "// &
"SPGLIB uses the symmetry operations returned by SPGLIB, including "// &
"their fractional translations. This applies to Monkhorst-Pack and MacDonald "// &
"meshes. For GENERAL, the explicit k-point list is used as supplied. If "// &
"SYMMETRY_REDUCTION_METHOD is not specified, it follows the selected backend.", &
usage="SYMMETRY_BACKEND K290", type_of_var=enum_t, &
enum_c_vals=s2a("K290", "SPGLIB"), &
enum_i_vals=[use_k290_kpoint_backend, use_spglib_kpoint_backend], &
enum_desc=s2a("Use the existing K290 k-point symmetry backend.", &
"Use SPGLIB symmetry operations as k-point symmetry backend."), &
default_i_val=use_k290_kpoint_backend)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SYMMETRY_REDUCTION_METHOD", &
description="Select the method used to reduce Monkhorst-Pack and MacDonald "// &
"k-point meshes when atomic symmetry is enabled. K290 is the established "// &
"default. SPGLIB uses the symmetry operations returned by SPGLIB for the "// &
"k-point reduction.", &
"k-point reduction. GENERAL k-point lists are not reduced. With "// &
"SYMMETRY_BACKEND K290 this can be used as a comparison mode using K290 "// &
"operations for SPGLIB-generated mappings.", &
usage="SYMMETRY_REDUCTION_METHOD K290", type_of_var=enum_t, &
enum_c_vals=s2a("K290", "SPGLIB"), &
enum_i_vals=[use_k290_kpoint_symmetry, use_spglib_kpoint_symmetry], &
@ -175,7 +199,9 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="WAVEFUNCTIONS", &
description="Select whether real or complex wavefunctions should be used "// &
"when allowed by the k-point set.", &
"when allowed by the k-point set. REAL wavefunctions can only represent "// &
"Gamma or special k-points and symmetry operations with real Bloch phases. "// &
"Use COMPLEX for general atomic k-point symmetries with nontrivial phases.", &
usage="WAVEFUNCTIONS REAL", &
default_i_val=use_complex_wfn, &
enum_c_vals=s2a("REAL", "COMPLEX"), &

45
src/kpoint_methods.F
View file

@ -54,7 +54,10 @@ MODULE kpoint_methods
smear_gaussian,&
smear_mp,&
smear_mv
USE input_cp2k_kpoints, ONLY: use_spglib_kpoint_symmetry
USE input_cp2k_kpoints, ONLY: use_k290_kpoint_backend,&
use_k290_kpoint_symmetry,&
use_spglib_kpoint_backend,&
use_spglib_kpoint_symmetry
USE kinds, ONLY: dp
USE kpoint_types, ONLY: get_kpoint_info,&
kind_rotmat_type,&
@ -189,7 +192,8 @@ CONTAINS
full_grid=kpoint%full_grid, &
inversion_symmetry_only=kpoint%inversion_symmetry_only, &
use_spglib_reduction= &
kpoint%symmetry_reduction_method == use_spglib_kpoint_symmetry)
kpoint%symmetry_reduction_method == use_spglib_kpoint_symmetry, &
use_spglib_backend=kpoint%symmetry_backend == use_spglib_kpoint_backend)
kpoint%nkp = crys_sym%nkpoint
ALLOCATE (kpoint%xkp(3, kpoint%nkp), kpoint%wkp(kpoint%nkp))
wsum = SUM(crys_sym%wkpoint)
@ -228,13 +232,13 @@ CONTAINS
nr = nr + 1
ir = crys_sym%kpop(is)
ira = ABS(ir)
kpsym%rotp(nr) = ir
kpsym%rot(1:3, 1:3, nr) = crys_sym%rt(1:3, 1:3, ira)
srotmat = MATMUL(cell%h_inv, MATMUL(crys_sym%rt(1:3, 1:3, ira), cell%hmat))
frot(1:3, 1:3) = NINT(srotmat(1:3, 1:3))
kpsym%xkp(1:3, nr) = crys_sym%kpmesh(1:3, is)
DO ic = 1, crys_sym%nrtot
IF (crys_sym%ibrot(ic) == ira) THEN
kpsym%rotp(nr) = ir
kpsym%rot(1:3, 1:3, nr) = crys_sym%rt(1:3, 1:3, ic)
srotmat = MATMUL(cell%h_inv, MATMUL(crys_sym%rt(1:3, 1:3, ic), cell%hmat))
frot(1:3, 1:3) = NINT(srotmat(1:3, 1:3))
kpsym%xkp(1:3, nr) = crys_sym%kpmesh(1:3, is)
kpsym%f0(1:natom, nr) = crys_sym%f0(1:natom, ic)
DO j = 1, natom
srot(1:3) = MATMUL(srotmat, scoord(1:3, j)) + crys_sym%vt(1:3, ic)
@ -246,6 +250,7 @@ CONTAINS
EXIT
END IF
END DO
CPASSERT(ic <= crys_sym%nrtot)
END IF
END DO
! Reduce inversion?
@ -271,6 +276,17 @@ CONTAINS
DEALLOCATE (agauge)
CASE ("GENERAL")
IF (kpoint%symmetry) THEN
CALL cp_abort(__LOCATION__, &
"KPOINTS%SYMMETRY is not supported with SCHEME GENERAL; "// &
"explicit k-points are used as supplied.")
END IF
IF (kpoint%symmetry_backend /= use_k290_kpoint_backend .OR. &
kpoint%symmetry_reduction_method /= use_k290_kpoint_symmetry) THEN
CALL cp_warn(__LOCATION__, &
"KPOINTS%SYMMETRY_BACKEND and SYMMETRY_REDUCTION_METHOD are ignored with "// &
"SCHEME GENERAL; explicit k-points are used as supplied.")
END IF
! default: no symmetry settings
ALLOCATE (kpoint%kp_sym(kpoint%nkp))
DO i = 1, kpoint%nkp
@ -1747,9 +1763,8 @@ CONTAINS
numnodes, owner
INTEGER, DIMENSION(3) :: shift
LOGICAL :: dorot, found, has_phase, perm, trans
REAL(KIND=dp) :: arg, coskl, dr, phase_sign, sinkl
REAL(KIND=dp) :: arg, coskl, dr, sinkl
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: cwork, rwork, twork
REAL(KIND=dp), DIMENSION(3, 3) :: eye, rot2
REAL(KIND=dp), DIMENSION(:, :), POINTER :: cblock, kroti, krotj, rblock, scblock, &
srblock
TYPE(dbcsr_distribution_type) :: dist
@ -1769,15 +1784,6 @@ CONTAINS
IF (ABS(SUM(ABS(rot)) - 3.0_dp) > 1.e-12_dp) dorot = .TRUE.
dr = ABS(rot(1, 1) - 1.0_dp) + ABS(rot(2, 2) - 1.0_dp) + ABS(rot(3, 3) - 1.0_dp)
IF (ABS(dr) > 1.e-12_dp) dorot = .TRUE.
eye = 0.0_dp
eye(1, 1) = 1.0_dp
eye(2, 2) = 1.0_dp
eye(3, 3) = 1.0_dp
rot2(1:3, 1:3) = MATMUL(rot(1:3, 1:3), rot(1:3, 1:3))
phase_sign = 1.0_dp
! Non-self-inverse rotations need the inverse Bloch phase convention used by K290.
IF (ANY(ABS(rot2(1:3, 1:3) - eye(1:3, 1:3)) > 1.e-8_dp)) phase_sign = -1.0_dp
has_phase = ANY(fcell /= 0) .OR. time_reversal
IF (.NOT. (dorot .OR. perm .OR. has_phase)) THEN
@ -1822,8 +1828,9 @@ CONTAINS
shift = fcell(1:3, icol) - fcell(1:3, irow)
arg = REAL(shift(1), dp)*xkp(1) + REAL(shift(2), dp)*xkp(2) + REAL(shift(3), dp)*xkp(3)
! The Bloch phase depends only on the mapped atom-cell shifts and the target k-point.
coskl = COS(twopi*arg)
sinkl = phase_sign*SIN(twopi*arg)
sinkl = SIN(twopi*arg)
IF (real_only) THEN
IF (ABS(sinkl) > 1.e-12_dp) THEN
CALL cp_abort(__LOCATION__, "Real k-point wavefunctions cannot represent symmetry phases")

66
src/kpoint_types.F
View file

@ -25,8 +25,10 @@ MODULE kpoint_types
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE input_cp2k_kpoints, ONLY: use_complex_wfn,&
use_k290_kpoint_backend,&
use_k290_kpoint_symmetry,&
use_real_wfn,&
use_spglib_kpoint_backend,&
use_spglib_kpoint_symmetry
USE input_section_types, ONLY: section_vals_get,&
section_vals_type,&
@ -140,6 +142,7 @@ MODULE kpoint_types
!> \param symmetry [input] use symmetry (atoms) to reduce kpoints
!> \param full_grid [input] don't reduce kpoints at all
!> \param inversion_symmetry_only [input] reduce kpoints only by inversion symmetry
!> \param symmetry_backend [input] k-point symmetry backend
!> \param symmetry_reduction_method [input] k-point symmetry reduction method
!> \param verbose [input] more output information
!> \param eps_geo [input] accuracy of atom symmetry detection
@ -168,6 +171,7 @@ MODULE kpoint_types
LOGICAL :: symmetry = .FALSE.
LOGICAL :: full_grid = .FALSE.
LOGICAL :: inversion_symmetry_only = .FALSE.
INTEGER :: symmetry_backend = use_k290_kpoint_backend
INTEGER :: symmetry_reduction_method = use_k290_kpoint_symmetry
LOGICAL :: verbose = .FALSE.
REAL(KIND=dp) :: eps_geo = 0.0_dp
@ -231,6 +235,7 @@ CONTAINS
kpoint%verbose = .FALSE.
kpoint%full_grid = .FALSE.
kpoint%inversion_symmetry_only = .FALSE.
kpoint%symmetry_backend = use_k290_kpoint_backend
kpoint%symmetry_reduction_method = use_k290_kpoint_symmetry
kpoint%use_real_wfn = .FALSE.
kpoint%eps_geo = 1.0e-6_dp
@ -373,6 +378,7 @@ CONTAINS
!> \param sab_nl neighbourlist that defines real space matrices
!> \param sab_nl_nosym neighbourlist that defines real space matrices, non-symmetric
!> \param inversion_symmetry_only reduce kpoints only by inversion symmetry
!> \param symmetry_backend k-point symmetry backend
!> \param symmetry_reduction_method k-point symmetry reduction method
!> \author JGH
! **************************************************************************************************
@ -380,7 +386,8 @@ CONTAINS
full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, &
para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, &
kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, &
sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_reduction_method)
sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, &
symmetry_reduction_method)
TYPE(kpoint_type), INTENT(IN) :: kpoint
CHARACTER(LEN=*), OPTIONAL :: kp_scheme
INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
@ -408,7 +415,8 @@ CONTAINS
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
OPTIONAL, POINTER :: sab_nl, sab_nl_nosym
LOGICAL, OPTIONAL :: inversion_symmetry_only
INTEGER, OPTIONAL :: symmetry_reduction_method
INTEGER, OPTIONAL :: symmetry_backend, &
symmetry_reduction_method
IF (PRESENT(kp_scheme)) kp_scheme = kpoint%kp_scheme
IF (PRESENT(nkp_grid)) nkp_grid = kpoint%nkp_grid
@ -417,6 +425,7 @@ CONTAINS
IF (PRESENT(verbose)) verbose = kpoint%verbose
IF (PRESENT(full_grid)) full_grid = kpoint%full_grid
IF (PRESENT(inversion_symmetry_only)) inversion_symmetry_only = kpoint%inversion_symmetry_only
IF (PRESENT(symmetry_backend)) symmetry_backend = kpoint%symmetry_backend
IF (PRESENT(symmetry_reduction_method)) &
symmetry_reduction_method = kpoint%symmetry_reduction_method
IF (PRESENT(use_real_wfn)) use_real_wfn = kpoint%use_real_wfn
@ -481,6 +490,7 @@ CONTAINS
!> \param sab_nl neighbourlist that defines real space matrices
!> \param sab_nl_nosym neighbourlist that defines real space matrices
!> \param inversion_symmetry_only reduce kpoints only by inversion symmetry
!> \param symmetry_backend k-point symmetry backend
!> \param symmetry_reduction_method k-point symmetry reduction method
!> \author JGH
! **************************************************************************************************
@ -488,7 +498,8 @@ CONTAINS
full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, &
para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, &
kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, &
sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_reduction_method)
sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, &
symmetry_reduction_method)
TYPE(kpoint_type), INTENT(INOUT) :: kpoint
CHARACTER(LEN=*), OPTIONAL :: kp_scheme
INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
@ -516,7 +527,8 @@ CONTAINS
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
OPTIONAL, POINTER :: sab_nl, sab_nl_nosym
LOGICAL, OPTIONAL :: inversion_symmetry_only
INTEGER, OPTIONAL :: symmetry_reduction_method
INTEGER, OPTIONAL :: symmetry_backend, &
symmetry_reduction_method
IF (PRESENT(kp_scheme)) kpoint%kp_scheme = kp_scheme
IF (PRESENT(nkp_grid)) kpoint%nkp_grid = nkp_grid
@ -525,6 +537,7 @@ CONTAINS
IF (PRESENT(verbose)) kpoint%verbose = verbose
IF (PRESENT(full_grid)) kpoint%full_grid = full_grid
IF (PRESENT(inversion_symmetry_only)) kpoint%inversion_symmetry_only = inversion_symmetry_only
IF (PRESENT(symmetry_backend)) kpoint%symmetry_backend = symmetry_backend
IF (PRESENT(symmetry_reduction_method)) &
kpoint%symmetry_reduction_method = symmetry_reduction_method
IF (PRESENT(use_real_wfn)) kpoint%use_real_wfn = use_real_wfn
@ -580,7 +593,8 @@ CONTAINS
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: tmpstringlist
INTEGER :: i, n_rep, nval, wfntype
LOGICAL :: available
LOGICAL :: available, backend_explicit, &
reduction_explicit
REAL(KIND=dp) :: ff
REAL(KIND=dp), DIMENSION(:), POINTER :: reallist
@ -651,8 +665,11 @@ CONTAINS
CALL section_vals_val_get(kpoint_section, "FULL_GRID", l_val=kpoint%full_grid)
CALL section_vals_val_get(kpoint_section, "INVERSION_SYMMETRY_ONLY", &
l_val=kpoint%inversion_symmetry_only)
CALL section_vals_val_get(kpoint_section, "SYMMETRY_BACKEND", &
i_val=kpoint%symmetry_backend, explicit=backend_explicit)
CALL section_vals_val_get(kpoint_section, "SYMMETRY_REDUCTION_METHOD", &
i_val=kpoint%symmetry_reduction_method)
i_val=kpoint%symmetry_reduction_method, explicit=reduction_explicit)
CALL resolve_kpoint_symmetry_settings(kpoint, backend_explicit, reduction_explicit)
CALL section_vals_val_get(kpoint_section, "EPS_SYMMETRY", r_val=kpoint%eps_geo)
CALL section_vals_val_get(kpoint_section, "PARALLEL_GROUP_SIZE", &
i_val=kpoint%parallel_group_size)
@ -671,6 +688,35 @@ CONTAINS
END SUBROUTINE read_kpoint_section
! **************************************************************************************************
!> \brief Resolve legacy and backend k-point symmetry settings
!> \param kpoint ...
!> \param backend_explicit whether SYMMETRY_BACKEND was given
!> \param reduction_explicit whether SYMMETRY_REDUCTION_METHOD was given
! **************************************************************************************************
SUBROUTINE resolve_kpoint_symmetry_settings(kpoint, backend_explicit, reduction_explicit)
TYPE(kpoint_type), INTENT(INOUT) :: kpoint
LOGICAL, INTENT(IN) :: backend_explicit, reduction_explicit
IF (backend_explicit .AND. .NOT. reduction_explicit) THEN
SELECT CASE (kpoint%symmetry_backend)
CASE (use_k290_kpoint_backend)
kpoint%symmetry_reduction_method = use_k290_kpoint_symmetry
CASE (use_spglib_kpoint_backend)
kpoint%symmetry_reduction_method = use_spglib_kpoint_symmetry
CASE DEFAULT
CPABORT("Unknown k-point symmetry backend")
END SELECT
END IF
IF (kpoint%symmetry_backend == use_spglib_kpoint_backend .AND. &
kpoint%symmetry_reduction_method /= use_spglib_kpoint_symmetry) THEN
CALL cp_abort(__LOCATION__, &
"SYMMETRY_BACKEND SPGLIB requires SYMMETRY_REDUCTION_METHOD SPGLIB")
END IF
END SUBROUTINE resolve_kpoint_symmetry_settings
! **************************************************************************************************
!> \brief Write information on the kpoints to output
!> \param kpoint The kpoint environment
@ -735,6 +781,14 @@ CONTAINS
IF (kpoint%symmetry .AND. .NOT. kpoint%full_grid .AND. &
.NOT. kpoint%inversion_symmetry_only .AND. &
(kpoint%kp_scheme == "MONKHORST-PACK" .OR. kpoint%kp_scheme == "MACDONALD")) THEN
SELECT CASE (kpoint%symmetry_backend)
CASE (use_k290_kpoint_backend)
WRITE (punit, '(A,T73,A)') ' BRILLOUIN| Symmetry backend', ' K290'
CASE (use_spglib_kpoint_backend)
WRITE (punit, '(A,T73,A)') ' BRILLOUIN| Symmetry backend', ' SPGLIB'
CASE DEFAULT
CPABORT("Unknown k-point symmetry backend")
END SELECT
SELECT CASE (kpoint%symmetry_reduction_method)
CASE (use_k290_kpoint_symmetry)
WRITE (punit, '(A,T73,A)') ' BRILLOUIN| Symmetry reduction method', ' K290'

76
src/qs_active_space_methods.F
View file

@ -64,6 +64,7 @@ MODULE qs_active_space_methods
eri_operator_trunc, eri_operator_lr_trunc, &
manual_selection, mao_projection, no_solver, qiskit_solver, wannier_projection, &
eri_poisson_analytic, eri_poisson_periodic, eri_poisson_mt, high_spin_roks
USE kpoint_types, ONLY: get_kpoint_info, kpoint_type
USE input_section_types, ONLY: section_vals_get, section_vals_get_subs_vals, &
section_vals_set_subs_vals, section_vals_type, &
section_vals_val_get, &
@ -215,16 +216,17 @@ CONTAINS
CHARACTER(len=10) :: cshell, lnam(5)
CHARACTER(len=default_path_length) :: qcschema_filename
CHARACTER(LEN=default_string_length) :: basis_type
CHARACTER(LEN=default_string_length) :: basis_type, kp_scheme
INTEGER :: as_solver, eri_method, eri_operator, eri_print, group_size, handle, i, iatom, &
ishell, isp, ispin, iw, j, jm, m, max_orb_ind, mselect, n1, n2, nao, natom, nel, &
nelec_active, nelec_inactive, nelec_total, nmo, nmo_active, nmo_available, nmo_inactive, &
nmo_inactive_remaining, nmo_occ, nmo_virtual, nn1, nn2, nrow_global, nspins
nelec_active, nelec_inactive, nelec_total, nkp, nmo, nmo_active, nmo_available, &
nmo_inactive, nmo_inactive_remaining, nmo_occ, nmo_virtual, nn1, nn2, nrow_global, nspins
INTEGER, DIMENSION(5) :: nshell
INTEGER, DIMENSION(:), POINTER :: invals
LOGICAL :: do_ddapc, do_kpoints, ex_omega, &
ex_operator, ex_perd, ex_rcut, &
explicit, stop_after_print, store_wfn
explicit, stop_after_print, store_wfn, &
use_real_wfn
REAL(KIND=dp) :: alpha, eri_eps_filter, eri_eps_grid, eri_eps_int, eri_gpw_cutoff, &
eri_op_omega, eri_rcut, eri_rel_cutoff, fel, focc, maxocc, nze_percentage
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
@ -240,8 +242,10 @@ CONTAINS
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_csr_type), POINTER :: eri_mat
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, rho_ao, s_matrix
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix_kp, rho_ao_kp, s_matrix_kp
TYPE(dbcsr_type), POINTER :: denmat
TYPE(dft_control_type), POINTER :: dft_control
TYPE(kpoint_type), POINTER :: kpoints
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(mo_set_type), POINTER :: mo_set, mo_set_active, mo_set_inactive
TYPE(mp_para_env_type), POINTER :: para_env
@ -277,9 +281,22 @@ CONTAINS
END IF
! k-points?
CALL get_qs_env(qs_env, do_kpoints=do_kpoints, dft_control=dft_control)
NULLIFY (kpoints)
CALL get_qs_env(qs_env, do_kpoints=do_kpoints, dft_control=dft_control, kpoints=kpoints)
IF (do_kpoints) THEN
CALL cp_abort(__LOCATION__, "k-points not supported in active space module")
IF (.NOT. ASSOCIATED(kpoints)) &
CALL cp_abort(__LOCATION__, "Missing Gamma-point environment for active space module")
CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme, nkp=nkp, use_real_wfn=use_real_wfn)
IF (TRIM(kp_scheme) /= "GAMMA" .OR. nkp /= 1 .OR. .NOT. use_real_wfn) THEN
CALL cp_abort(__LOCATION__, &
"Only Gamma-point DFT%KPOINTS are supported in the active space module")
END IF
IF (.NOT. ASSOCIATED(kpoints%kp_env)) &
CALL cp_abort(__LOCATION__, "Missing Gamma-point environment for active space module")
IF (.NOT. ASSOCIATED(kpoints%kp_env(1)%kpoint_env)) &
CALL cp_abort(__LOCATION__, "Missing Gamma-point environment for active space module")
IF (.NOT. ASSOCIATED(kpoints%kp_env(1)%kpoint_env%mos)) &
CALL cp_abort(__LOCATION__, "Missing Gamma-point MOs for active space module")
END IF
! adiabatic rescaling?
@ -428,7 +445,11 @@ CONTAINS
CASE DEFAULT
CPABORT("Unknown orbital selection method")
CASE (casci_canonical)
CALL get_qs_env(qs_env, mos=mos)
IF (do_kpoints) THEN
mos => kpoints%kp_env(1)%kpoint_env%mos(1, :)
ELSE
CALL get_qs_env(qs_env, mos=mos)
END IF
! total number of occupied orbitals, i.e. inactive plus active MOs
nmo_occ = nmo_inactive + nmo_active
@ -492,7 +513,14 @@ CONTAINS
ALLOCATE (eigenvalues(nmo_occ, nspins))
eigenvalues = 0.0_dp
CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
IF (do_kpoints) THEN
CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix_kp, matrix_s_kp=s_matrix_kp, &
scf_control=scf_control)
ks_matrix => ks_matrix_kp(:, 1)
s_matrix => s_matrix_kp(:, 1)
ELSE
CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
END IF
! calculate virtual MOs and copy inactive and active orbitals
IF (iw > 0) THEN
@ -643,7 +671,11 @@ CONTAINS
END DO
END DO
CALL get_qs_env(qs_env, mos=mos)
IF (do_kpoints) THEN
mos => kpoints%kp_env(1)%kpoint_env%mos(1, :)
ELSE
CALL get_qs_env(qs_env, mos=mos)
END IF
! include MOs up to the largest index in the list
max_orb_ind = MAXVAL(invals)
@ -678,7 +710,14 @@ CONTAINS
ALLOCATE (eigenvalues(max_orb_ind, nspins))
eigenvalues = 0.0_dp
CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
IF (do_kpoints) THEN
CALL get_qs_env(qs_env, matrix_ks_kp=ks_matrix_kp, matrix_s_kp=s_matrix_kp, &
scf_control=scf_control)
ks_matrix => ks_matrix_kp(:, 1)
s_matrix => s_matrix_kp(:, 1)
ELSE
CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, scf_control=scf_control)
END IF
! calculate virtual MOs and copy inactive and active orbitals
IF (iw > 0) THEN
@ -828,7 +867,12 @@ CONTAINS
! calculate inactive density matrix
CALL get_qs_env(qs_env, rho=rho)
CALL qs_rho_get(rho, rho_ao=rho_ao)
IF (do_kpoints) THEN
CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
rho_ao => rho_ao_kp(:, 1)
ELSE
CALL qs_rho_get(rho, rho_ao=rho_ao)
END IF
CPASSERT(ASSOCIATED(rho_ao))
CALL dbcsr_allocate_matrix_set(active_space_env%pmat_inactive, nspins)
DO ispin = 1, nspins
@ -1155,8 +1199,10 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'calculate_spin_pol_overlap'
INTEGER :: handle, nmo, nspins
LOGICAL :: do_kpoints
TYPE(cp_fm_type), POINTER :: mo_coeff_a, mo_coeff_b
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_matrix
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: s_matrix_kp
CALL timeset(routineN, handle)
@ -1164,7 +1210,13 @@ CONTAINS
! overlap in AO
IF (nspins > 1) THEN
CALL get_qs_env(qs_env, matrix_s=s_matrix)
CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
IF (do_kpoints) THEN
CALL get_qs_env(qs_env, matrix_s_kp=s_matrix_kp)
s_matrix => s_matrix_kp(:, 1)
ELSE
CALL get_qs_env(qs_env, matrix_s=s_matrix)
END IF
ALLOCATE (active_space_env%sab_sub(1))
CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff_a, nmo=nmo)

56
src/qs_basis_rotation_methods.F
View file

@ -19,6 +19,8 @@ MODULE qs_basis_rotation_methods
USE orbital_transformation_matrices, ONLY: calculate_rotmat,&
orbrotmat_type,&
release_rotmat
USE qs_dftb_types, ONLY: qs_dftb_atom_type
USE qs_dftb_utils, ONLY: get_dftb_atom_param
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: get_qs_kind,&
@ -58,6 +60,7 @@ CONTAINS
TYPE(gto_basis_set_type), POINTER :: orb_basis
TYPE(kpoint_sym_type), POINTER :: kpsym
TYPE(orbrotmat_type), DIMENSION(:), POINTER :: orbrot
TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
CPASSERT(ASSOCIATED(qs_env))
@ -94,7 +97,12 @@ CONTAINS
MATMUL(kpsym%rot(:, :, irot), cell%hmat))
CALL calculate_rotmat(orbrot, rotmat, lval)
IF (dft_control%qs_control%method_id == do_method_dftb) THEN
CPABORT("ROTMAT")
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_parameter)
NULLIFY (kpoints%kind_rotmat(ira, ikind)%rmat)
CALL set_rotmat_dftb(kpoints%kind_rotmat(ira, ikind)%rmat, &
orbrot, dftb_parameter)
END DO
ELSE
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis)
@ -112,6 +120,52 @@ CONTAINS
END SUBROUTINE qs_basis_rotation
! **************************************************************************************************
!> \brief Construct DFTB basis-set rotation matrices
!> \param rmat ...
!> \param orbrot ...
!> \param dftb_parameter ...
! **************************************************************************************************
SUBROUTINE set_rotmat_dftb(rmat, orbrot, dftb_parameter)
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rmat
TYPE(orbrotmat_type), DIMENSION(:), POINTER :: orbrot
TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
INTEGER :: first, i, j, l, lmax, n, natorb
INTEGER, DIMENSION(5) :: perm
LOGICAL :: defined
CALL get_dftb_atom_param(dftb_parameter, defined=defined, lmax=lmax, natorb=natorb)
CPASSERT(defined)
ALLOCATE (rmat(natorb, natorb))
rmat = 0.0_dp
first = 1
DO l = 0, lmax
n = nso(l)
SELECT CASE (l)
CASE (0)
perm(1) = 1
CASE (1)
perm(1:3) = [3, 1, 2]
CASE (2)
perm(1:5) = [1, 2, 4, 5, 3]
CASE DEFAULT
CALL cp_abort(__LOCATION__, &
"DFTB k-point symmetry is implemented for basis functions up to d orbitals")
END SELECT
DO i = 1, n
DO j = 1, n
rmat(first + i - 1, first + j - 1) = orbrot(l)%mat(perm(i), perm(j))
END DO
END DO
first = first + n
END DO
CPASSERT(first == natorb + 1)
END SUBROUTINE set_rotmat_dftb
! **************************************************************************************************
!> \brief ...
!> \param rmat ...

257
src/qs_environment.F
View file

@ -94,12 +94,12 @@ MODULE qs_environment
do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
rel_trans_atom, smear_fermi_dirac, vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, &
wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_use_prev_wf_method_nr, &
xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, &
xtb_vdw_type_none
do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, &
linear_response_run, rel_none, rel_trans_atom, smear_fermi_dirac, vdw_pairpot_dftd2, &
vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_gext_proj_nr, &
wfi_gext_proj_qtr_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
wfi_use_prev_wf_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, &
xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
USE input_section_types, ONLY: section_get_ivals,&
section_vals_get,&
section_vals_get_subs_vals,&
@ -268,8 +268,10 @@ CONTAINS
CHARACTER(LEN=default_string_length) :: basis_type
INTEGER :: ikind, method_id, nelectron_total, &
nkind, nkp_grid(3)
LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_gw, do_hfx, do_kpoints, is_identical, &
is_semi, mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
LOGICAL :: do_active_space, do_admm_rpa, do_bse, do_ec_hfx, do_et, do_exx, do_gw, do_hfx, &
do_kpoints, do_linear_response, do_mp2, do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_tddfpt, &
do_wfc_low_scaling, do_wfc_low_scaling_kpoints, do_xtb_tblite, is_identical, is_semi, &
mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rtmat
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: my_cell, my_cell_ref
@ -288,9 +290,9 @@ CONTAINS
TYPE(qs_wf_history_type), POINTER :: wf_history
TYPE(rel_control_type), POINTER :: rel_control
TYPE(scf_control_type), POINTER :: scf_control
TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
et_coupling_section, gw_section, hfx_section, kpoint_section, mp2_section, &
rpa_hfx_section, transport_section
TYPE(section_vals_type), POINTER :: active_space_section, dft_section, ec_hfx_section, &
ec_section, et_coupling_section, gw_section, hfx_section, kpoint_section, mp2_section, &
rpa_hfx_section, tddfpt_section, transport_section
NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
qs_kind_set, kpoint_section, dft_section, ec_section, &
@ -388,7 +390,59 @@ CONTAINS
gw_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE%GW")
CALL section_vals_get(gw_section, explicit=do_gw)
END IF
CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw)
do_tddfpt = .FALSE.
do_bse = .FALSE.
tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
CALL section_vals_get(tddfpt_section, explicit=do_tddfpt)
IF (do_tddfpt) THEN
CALL section_vals_val_get(tddfpt_section, "DO_BSE", l_val=do_bse)
IF (.NOT. do_bse) &
CALL section_vals_val_get(tddfpt_section, "DO_BSE_W_ONLY", l_val=do_bse)
IF (.NOT. do_bse) &
CALL section_vals_val_get(tddfpt_section, "DO_BSE_GW_ONLY", l_val=do_bse)
END IF
do_active_space = .FALSE.
active_space_section => section_vals_get_subs_vals(qs_env%input, "DFT%ACTIVE_SPACE")
CALL section_vals_get(active_space_section, explicit=do_active_space)
do_xtb_tblite = .FALSE.
IF (method_id == do_method_xtb) THEN
CALL section_vals_val_get(qs_env%input, "DFT%QS%XTB%TBLITE%_SECTION_PARAMETERS_", &
l_val=do_xtb_tblite)
END IF
do_linear_response = .FALSE.
IF (PRESENT(globenv)) do_linear_response = globenv%run_type_id == linear_response_run
do_mp2 = .FALSE.
do_ri_mp2 = .FALSE.
do_ri_sos_mp2 = .FALSE.
do_ri_rpa = .FALSE.
do_wfc_low_scaling = .FALSE.
do_wfc_low_scaling_kpoints = .FALSE.
mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
CALL section_vals_get(mp2_section, explicit=mp2_present)
IF (mp2_present) THEN
CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%MP2%_SECTION_PARAMETERS_", &
l_val=do_mp2)
CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", &
l_val=do_ri_mp2)
CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", &
l_val=do_ri_sos_mp2)
CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", &
l_val=do_ri_rpa)
CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
l_val=do_wfc_low_scaling)
CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%DO_KPOINTS", &
l_val=do_wfc_low_scaling_kpoints)
IF (.NOT. do_bse) &
CALL section_vals_val_get(qs_env%input, &
"DFT%XC%WF_CORRELATION%RI_RPA%GW%BSE%_SECTION_PARAMETERS_", &
l_val=do_bse)
END IF
CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
do_tddfpt, do_active_space, do_linear_response, &
do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
do_ri_rpa .AND. .NOT. do_gw, do_bse, &
do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
do_xtb_tblite)
CALL kpoint_initialize(kpoints, particle_set, my_cell)
dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
CALL write_kpoint_info(kpoints, dft_section=dft_section)
@ -602,21 +656,65 @@ CONTAINS
!> \param do_hfx ...
!> \param do_exx ...
!> \param do_gw ...
!> \param do_tddfpt ...
!> \param do_active_space ...
!> \param do_linear_response ...
!> \param do_mp2 ...
!> \param do_rpa ...
!> \param do_bse ...
!> \param do_wfc_low_scaling ...
!> \param do_wfc_low_scaling_kpoints ...
!> \param do_xtb_tblite ...
! **************************************************************************************************
SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw)
SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
do_tddfpt, do_active_space, do_linear_response, &
do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_wfc_low_scaling_kpoints, do_xtb_tblite)
TYPE(kpoint_type), POINTER :: kpoints
INTEGER, INTENT(IN) :: method_id
LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw
LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
do_linear_response, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_wfc_low_scaling_kpoints, do_xtb_tblite
CHARACTER(LEN=default_string_length) :: reason
CHARACTER(LEN=default_string_length) :: kp_scheme, reason
LOGICAL :: full_grid, inversion_symmetry_only, &
kpoint_symmetry
reason = unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
do_mp2, do_bse, do_xtb_tblite)
IF (LEN_TRIM(reason) > 0) THEN
CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
IF (LEN_TRIM(kp_scheme) > 0 .AND. TRIM(kp_scheme) /= "NONE") THEN
IF (TRIM(reason) == "GW") THEN
CALL cp_abort(__LOCATION__, &
"DFT%KPOINTS are not supported with GW; use "// &
"WF_CORRELATION%LOW_SCALING%KPOINTS and RI_RPA%GW%KPOINTS_SELF_ENERGY "// &
"for GW k-point sampling.")
ELSE
CALL cp_abort(__LOCATION__, &
"DFT%KPOINTS are not supported with "//TRIM(reason)// &
"; remove DFT%KPOINTS for these calculations.")
END IF
END IF
END IF
IF (do_active_space) THEN
CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
IF (LEN_TRIM(kp_scheme) > 0 .AND. TRIM(kp_scheme) /= "NONE" .AND. &
TRIM(kp_scheme) /= "GAMMA") THEN
CALL cp_abort(__LOCATION__, &
"Only Gamma-point DFT%KPOINTS are supported with ACTIVE_SPACE; "// &
"use SCHEME GAMMA, SCHEME NONE, or remove DFT%KPOINTS.")
END IF
END IF
CALL get_kpoint_info(kpoints, symmetry=kpoint_symmetry, full_grid=full_grid, &
inversion_symmetry_only=inversion_symmetry_only)
IF (.NOT. (kpoint_symmetry .AND. .NOT. full_grid .AND. .NOT. inversion_symmetry_only)) RETURN
reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw)
reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, &
do_tddfpt, do_active_space, do_linear_response, &
do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_wfc_low_scaling_kpoints, do_xtb_tblite)
IF (LEN_TRIM(reason) == 0) RETURN
CALL cp_warn(__LOCATION__, &
@ -626,38 +724,127 @@ CONTAINS
END SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry
! **************************************************************************************************
!> \brief Return the reason why k-points are not enabled for a method
!> \param method_id ...
!> \param do_gw ...
!> \param do_tddfpt ...
!> \param do_linear_response ...
!> \param do_mp2 ...
!> \param do_bse ...
!> \param do_xtb_tblite ...
!> \return reason
! **************************************************************************************************
FUNCTION unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
do_mp2, do_bse, do_xtb_tblite) RESULT(reason)
INTEGER, INTENT(IN) :: method_id
LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_linear_response, &
do_mp2, do_bse, do_xtb_tblite
CHARACTER(LEN=default_string_length) :: reason
reason = ""
MARK_USED(do_gw)
MARK_USED(do_mp2)
IF (do_bse) THEN
reason = "BSE"
RETURN
END IF
IF (do_tddfpt) THEN
reason = "TDDFPT/TDDFT"
RETURN
END IF
IF (do_linear_response) THEN
reason = "LINEAR_RESPONSE/DFPT"
RETURN
END IF
IF (do_xtb_tblite) THEN
reason = "tblite xTB"
RETURN
END IF
SELECT CASE (method_id)
CASE (do_method_rigpw)
reason = "RIGPW"
CASE (do_method_ofgpw)
reason = "OFGPW"
CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
reason = "semiempirical methods"
CASE DEFAULT
reason = ""
END SELECT
END FUNCTION unsupported_kpoint_method_reason
! **************************************************************************************************
!> \brief Return the reason why atomic k-point symmetry is not enabled
!> \param method_id ...
!> \param do_hfx ...
!> \param do_exx ...
!> \param do_gw ...
!> \param do_tddfpt ...
!> \param do_active_space ...
!> \param do_linear_response ...
!> \param do_mp2 ...
!> \param do_rpa ...
!> \param do_bse ...
!> \param do_wfc_low_scaling ...
!> \param do_wfc_low_scaling_kpoints ...
!> \param do_xtb_tblite ...
!> \return reason
! **************************************************************************************************
FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw) &
RESULT(reason)
FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, do_tddfpt, &
do_active_space, do_linear_response, do_mp2, do_rpa, &
do_bse, do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
do_xtb_tblite) RESULT(reason)
INTEGER, INTENT(IN) :: method_id
LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw
LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
do_linear_response, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_wfc_low_scaling_kpoints, do_xtb_tblite
CHARACTER(LEN=default_string_length) :: reason
reason = ""
IF (do_hfx) THEN
reason = "Hartree-Fock exchange"
ELSEIF (do_exx) THEN
reason = "RPA/GW exact exchange"
ELSEIF (do_gw) THEN
SELECT CASE (method_id)
CASE (do_method_dftb)
reason = "DFTB"
CASE (do_method_lrigpw)
reason = "LRIGPW"
CASE (do_method_rigpw)
reason = "RIGPW"
CASE (do_method_xtb)
reason = "xTB"
CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
reason = "semiempirical methods"
CASE DEFAULT
reason = ""
END SELECT
IF (LEN_TRIM(reason) > 0) RETURN
IF (do_bse) THEN
reason = "BSE"
ELSE IF (do_gw) THEN
reason = "GW"
ELSE
SELECT CASE (method_id)
CASE (do_method_dftb)
reason = "DFTB"
CASE (do_method_lrigpw)
reason = "LRIGPW"
CASE (do_method_rigpw)
reason = "RIGPW"
CASE DEFAULT
reason = ""
END SELECT
ELSE IF (do_hfx .OR. do_exx) THEN
reason = "HFX/HF"
ELSE IF (do_xtb_tblite) THEN
reason = "tblite xTB"
ELSE IF (do_tddfpt) THEN
reason = "TDDFPT/TDDFT"
ELSE IF (do_active_space) THEN
reason = "ACTIVE_SPACE"
ELSE IF (do_linear_response) THEN
reason = "LINEAR_RESPONSE/DFPT"
ELSE IF (do_mp2) THEN
reason = "MP2"
ELSE IF (do_rpa .AND. do_wfc_low_scaling_kpoints) THEN
reason = "LOW_SCALING RPA"
ELSE IF (do_wfc_low_scaling) THEN
reason = "LOW_SCALING WF_CORRELATION"
ELSE IF (do_rpa) THEN
reason = "RPA"
END IF
END FUNCTION unsupported_atomic_kpoint_symmetry_reason

5
tests/DFTB/regtest-nonscc/TEST_FILES.toml
View file

@ -26,6 +26,9 @@
"co2_3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-8.55586246566686}]
#
"si_kp1.inp" = [{matcher="E_total", tol=1.0E-13, ref=-10.06358203475393}]
"si_kp1_kpsym.inp" = [{matcher="E_total", tol=1.0E-13, ref=-10.06358203475393}]
"si_kp1_kpsym.inp" = [{matcher="E_total", tol=1.0E-13, ref=-10.06358203475393},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
"si_kp1_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-13, ref=-10.06358203475393},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
"si_kp2.inp" = []
#EOF

63
tests/DFTB/regtest-nonscc/si_kp1_spglib_backend.inp Normal file
View file

@ -0,0 +1,63 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
&END KPOINTS
&QS
EXTRAPOLATION USE_GUESS
METHOD DFTB
&DFTB
DISPERSION T
ORTHOGONAL_BASIS F
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_NAME nonscc_parameter
PARAM_FILE_PATH DFTB/nonscc
SK_FILE Si Si sisi-d
UFF_FORCE_FIELD ../uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS NONE
&MIXING
ALPHA 1.
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000000 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL high
PROJECT Si_spglib_backend
RUN_TYPE ENERGY
&END GLOBAL

3
tests/DFTB/regtest-scc/TEST_FILES.toml
View file

@ -54,6 +54,7 @@
"h2o-atprop3.inp" = [{matcher="E_total", tol=2e-08, ref=-131.33465894123017}]
#
"c_kp1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.76936385283589}]
"c_kp1_kpsym.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.76936385283589}]
"c_kp1_kpsym.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.76936385283589},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
"c_kp2.inp" = [{matcher="E_total", tol=7e-14, ref=-13.76786045921772}]
#EOF

3
tests/QS/regtest-as-1/TEST_FILES.toml
View file

@ -34,6 +34,9 @@
"h2o_gapw_2-2.inp" = [{matcher="E_total", tol=1e-12, ref=-76.011970410506123},
{matcher="M092", tol=1e-8, ref=77.48403318}]
"h2o_gpw_pade_gamma_kpoints.inp" = [{matcher="E_total", tol=1e-12, ref=-17.15466408099030},
{matcher="M092", tol=1e-8, ref=28.21163259}]
"ch2_gapw_2-3.inp" = [{matcher="E_total", tol=1e-12, ref=-38.91914381184247},
{matcher="M092", tol=1e-8, ref=50.38752368}]

67
tests/QS/regtest-as-1/h2o_gpw_pade_gamma_kpoints.inp Normal file
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@ -0,0 +1,67 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT h2o_gpw_pade_gamma_kpoints
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
&ACTIVE_SPACE
ACTIVE_ELECTRONS 4
ACTIVE_ORBITALS 6
ORBITAL_SELECTION CANONICAL
&ERI
METHOD FULL_GPW
OPERATOR COULOMB
&END ERI
&ERI_GPW
PRINT_LEVEL MEDIUM
&END ERI_GPW
&FCIDUMP
FILENAME __STD_OUT__
&END FCIDUMP
&END ACTIVE_SPACE
&KPOINTS
SCHEME GAMMA
WAVEFUNCTIONS REAL
&END KPOINTS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.0E-8
&END QS
&SCF
ADDED_MOS 4
MAX_SCF 30
SCF_GUESS ATOMIC
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
H 0.000000 -0.757136 0.520545
O 0.000000 0.000000 -0.065587
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET ORB DZV-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET ORB DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL

12
tests/QS/regtest-kp-1/TEST_FILES.toml
View file

@ -14,9 +14,13 @@
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"c_gapw_spglib_method.inp" = [{matcher="E_total", tol=1e-8, ref=-302.06260708591526},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"c_gapw_spglib_backend.inp" = [{matcher="E_total", tol=1e-8, ref=-302.06260708591526},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"c_gapwxc.inp" = [{matcher="E_total", tol=1e-12, ref=-45.66746891467081}]
"c_gapwxc_kpsym.inp" = [{matcher="E_total", tol=1e-10, ref=-45.66746891467081},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"c_gapwxc_spglib_backend.inp" = [{matcher="E_total", tol=1e-8, ref=-45.66746891467081},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"cn_1.inp" = [{matcher="E_total", tol=5e-12, ref=-49.26750485181102}]
"c_dos.inp" = [{matcher="E_total", tol=2e-14, ref=-45.65703654036614}]
"h_sym_red.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34916646889997}]
@ -25,6 +29,14 @@
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_spglib_method.inp" = [{matcher="E_total", tol=1e-13, ref=-4.35025489265897},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_spglib_backend.inp" = [{matcher="E_total", tol=1e-13, ref=-4.35025489265897},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"c_spglib_backend_gamma_real_wfn.inp" = [{matcher="E_total", tol=1e-13, ref=-45.10384660417728},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_macdonald_spglib_backend.inp" = [{matcher="E_total", tol=1e-13, ref=-4.35025489265897},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_spglib_backend_4.inp" = [{matcher="E_total", tol=1e-13, ref=-4.31445892211372},
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"h_spglib_sym_red.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34916646889997}]
"h_spglib_sym_red_restart.inp" = [{matcher="E_total", tol=1e-8, ref=-4.34916647312477}]
"h_inv_red.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34916646889997}]

77
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@ -0,0 +1,77 @@
@SET NREP 1
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME ALL_BASIS_SETS
POTENTIAL_FILE_NAME ALL_POTENTIALS
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
&END KPOINTS
&MGRID
CUTOFF 120
&END MGRID
&QS
ALPHA0_H 10.0
EPSFIT 1.0E-4
EPSISO 1.0E-12
EPSRHO0 1.0E-6
EPS_DEFAULT 1.0E-08
EXTRAPOLATION USE_GUESS
LMAXN0 2
LMAXN1 4
METHOD GAPW
&END QS
&SCF
EPS_SCF 1.0E-5
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 5
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.70
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART off
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
C 0.000000 0.000000 0.000000
C 0.500000 0.500000 0.000000
C 0.500000 0.000000 0.500000
C 0.000000 0.500000 0.500000
C 0.250000 0.250000 0.250000
C 0.250000 0.750000 0.750000
C 0.750000 0.250000 0.750000
C 0.750000 0.750000 0.250000
&END COORD
&KIND C
BASIS_SET DZVP-ALL
POTENTIAL ALL
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL low
PROJECT C_gapw_spglib_backend
&END GLOBAL

77
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@ -0,0 +1,77 @@
@SET NREP 1
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
&END KPOINTS
&MGRID
CUTOFF 120
&END MGRID
&QS
ALPHA0_H 10.0
EPSFIT 1.0E-4
EPSISO 1.0E-12
EPSRHO0 1.0E-6
EPS_DEFAULT 1.0E-8
EXTRAPOLATION USE_GUESS
LMAXN0 2
LMAXN1 4
METHOD GAPW_XC
&END QS
&SCF
EPS_SCF 1.0E-6
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 5
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.70
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART off
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
C 0.000000 0.000000 0.000000
C 0.500000 0.500000 0.000000
C 0.500000 0.000000 0.500000
C 0.000000 0.500000 0.500000
C 0.250000 0.250000 0.250000
C 0.250000 0.750000 0.750000
C 0.750000 0.250000 0.750000
C 0.750000 0.750000 0.250000
&END COORD
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT C_gapwxc_spglib_backend
&END GLOBAL

74
tests/QS/regtest-kp-1/c_spglib_backend_gamma_real_wfn.inp Normal file
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@ -0,0 +1,74 @@
# Reference energy -45.10384660417728
@SET NREP 1
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&KPOINTS
EPS_GEO 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE 0
SCHEME MONKHORST-PACK 1 1 1
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
WAVEFUNCTIONS REAL
&END KPOINTS
&MGRID
CUTOFF 120
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION USE_GUESS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0E-6
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 5
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.70
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART off
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
C 0.000000 0.000000 0.000000
C 0.500000 0.500000 0.000000
C 0.500000 0.000000 0.500000
C 0.000000 0.500000 0.500000
C 0.250000 0.250000 0.250000
C 0.250000 0.750000 0.750000
C 0.750000 0.250000 0.750000
C 0.750000 0.750000 0.250000
&END COORD
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT C_SPGLIB_BACKEND_GAMMA_REAL_WFN
&END GLOBAL

69
tests/QS/regtest-kp-1/h_fcc_macdonald_spglib_backend.inp Normal file
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@ -0,0 +1,69 @@
# Reference energy -4.35025489265897
&GLOBAL
PRINT_LEVEL LOW
PROJECT H_FCC_MACDONALD_SPGLIB_BACKEND
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MACDONALD 2 2 2 0.0 0.0 0.0
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
&END KPOINTS
&MGRID
CUTOFF 280
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-8
MAX_SCF 20
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.50
METHOD BROYDEN_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE
&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 SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL

70
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@ -0,0 +1,70 @@
# Reference energy -4.35025489265897
&GLOBAL
PRINT_LEVEL LOW
PROJECT H_FCC_SPGLIB_BACKEND
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
WAVEFUNCTIONS COMPLEX
&END KPOINTS
&MGRID
CUTOFF 280
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-8
MAX_SCF 20
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.50
METHOD BROYDEN_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE
&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 SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL

69
tests/QS/regtest-kp-1/h_fcc_spglib_backend_4.inp Normal file
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@ -0,0 +1,69 @@
# Reference energy -4.31445892211372
&GLOBAL
PRINT_LEVEL LOW
PROJECT H_FCC_SPGLIB_BACKEND_4
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
&END KPOINTS
&MGRID
CUTOFF 280
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_EIGVAL 1.e-8
EPS_SCF 1.0E-8
MAX_SCF 20
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.50
METHOD BROYDEN_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE
&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 SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL

1
tests/QS/regtest-kp-1/h_hex_c3_sym_red.inp
View file

@ -14,6 +14,7 @@
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 3 3 2
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
&END KPOINTS
&MGRID
CUTOFF 120

89
tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_kpsym.inp Normal file
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@ -0,0 +1,89 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT RPA_H2O_kpoints_kpsym
RUN_TYPE ENERGY
&TIMINGS
THRESHOLD 0.01
&END TIMINGS
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME GTH_POTENTIALS
SORT_BASIS EXP
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE 0
SCHEME MONKHORST-PACK 1 1 4
SYMMETRY ON
VERBOSE T
&END KPOINTS
&MGRID
CUTOFF 100
REL_CUTOFF 20
&END MGRID
&QS
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-15
METHOD GPW
&END QS
&SCF
ADDED_MOS 10000000
EPS_SCF 1.0E-5
MAX_SCF 100
SCF_GUESS ATOMIC
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&WF_CORRELATION
MEMORY 200.
NUMBER_PROC 1
&INTEGRALS
SIZE_LATTICE_SUM 3
&END INTEGRALS
&LOW_SCALING
DO_EXTRAPOLATE_KPOINTS FALSE
DO_KPOINTS
MEMORY_CUT 1
&END LOW_SCALING
&RI_RPA
RPA_NUM_QUAD_POINTS 6
&END RI_RPA
&END WF_CORRELATION
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
! warning: cell very small
ABC [angstrom] 5.000 5.000 10.000
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC Z
&END CELL
&COORD
H 0.0 -0.5 -5.5
O 0.5 0.0 5.5
H 0.0 0.5 -5.5
&END COORD
&KIND H
BASIS_SET ORB DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET ORB DZVP-GTH
BASIS_SET RI_AUX RI_DZVP-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

1
tests/QS/regtest-rpa-cubic-scaling/TEST_FILES.toml
View file

@ -4,6 +4,7 @@
"Cubic_RPA_CH3.inp" = [{matcher="M011", tol=3e-07, ref=-7.414901056476346}]
"Cubic_RPA_H2O_standard_svd.inp" = [{matcher="M011", tol=1e-08, ref=-17.160104846594532}]
"RPA_kpoints_H2O.inp" = [{matcher="M011", tol=5e-07, ref=-17.383890092101481}]
"RPA_kpoints_H2O_kpsym.inp" = [{matcher="M011", tol=5e-07, ref=-17.38389009210153}, {matcher="N_special_kpoints", tol=0.0, ref=2}]
"RPA_kpoints_H2O_batched.inp" = [{matcher="M011", tol=5e-07, ref=-17.383890113270212}]
"Cubic_RPA_H2O_admm.inp" = [{matcher="M011", tol=1e-08, ref=-17.147065793237985}]
"Cubic_RPA_CH3_ri-hfx.inp" = [{matcher="M011", tol=2e-08, ref=-7.414775787676669}]

4
tests/xTB/regtest-3/TEST_FILES.toml
View file

@ -8,6 +8,10 @@
"h2o_emd.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76621483534992}]
"si8_wan.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.36588818966667}]
"si_kp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123294306}]
"si_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554207339},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
"si_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554207337},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
"tmol.inp" = [{matcher="E_total", tol=1.0E-12, ref=-41.90845660778482}]
"ch2o.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305608}]
"ch2o_print.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305608}]

72
tests/xTB/regtest-3/si_kp_kpsym.inp Normal file
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@ -0,0 +1,72 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
VERBOSE T
&END KPOINTS
&POISSON
&EWALD
ALPHA 1.0
EWALD_TYPE SPME
GMAX 50
&END EWALD
&END POISSON
&QS
METHOD xTB
&XTB
DO_EWALD T
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000000 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Si_kpsym
RUN_TYPE ENERGY
&END GLOBAL

73
tests/xTB/regtest-3/si_kp_spglib_backend.inp Normal file
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@ -0,0 +1,73 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
&END KPOINTS
&POISSON
&EWALD
ALPHA 1.0
EWALD_TYPE SPME
GMAX 50
&END EWALD
&END POISSON
&QS
METHOD xTB
&XTB
DO_EWALD T
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000000 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Si_spglib_backend
RUN_TYPE ENERGY
&END GLOBAL