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Remove unused parameters and update reference in manual.

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This commit is contained in:
Juerg Hutter 2026-07-20 13:04:56 +02:00
parent e731a9cb59
commit 32f85f9c0a
2 changed files with 13 additions and 26 deletions
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5
docs/methods/semiempiricals/xtb.md
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@ -287,9 +287,8 @@ GFN2-xTB method. Please note that k-points are fully supported for tblite in CP2
In case of open-shell calculations, a spin-polarization term can be enabled with the
[LSD](#CP2K_INPUT.FORCE_EVAL.DFT.UKS) keyword in CP2K. In this case, tblite automatically allows the
usage of spGFN2-xTB for calculations as described in
[Neugebauer2023](https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.27185). An example for triplet
oxygen is shown here.
usage of spGFN2-xTB for calculations as described in [Neugebauer2023](#Neugebauer2023). An example
for triplet oxygen is shown here.
```
&FORCE_EVAL

34
src/xtb_spinpol.F
View file

@ -234,14 +234,12 @@ CONTAINS
na = SIZE(pamat, 1)
nb = SIZE(pamat, 2)
fval = 1.0_dp
DO i = 1, 3
CALL dbcsr_get_block_p(matrix=matrix_s(1 + i, 1)%matrix, &
row=irow, col=icol, block=dsblock, found=found)
CPASSERT(found)
CALL fupdate(fi, pamat, pbmat, dsblock, na, nb, fval, &
CALL fupdate(fi, pamat, pbmat, dsblock, na, nb, &
wabk(1:na, 1:na, ikind), wabk(1:nb, 1:nb, jkind), &
aocg(1:na, irow), aocg(1:nb, icol), bocg(1:na, irow), bocg(1:nb, icol))
@ -279,19 +277,18 @@ CONTAINS
na = SIZE(pamat, 1)
nb = SIZE(pamat, 2)
ALLOCATE (pam(na, nb), pbm(na, nb))
pam = pamat
pbm = pbmat
pam(1:na, 1:nb) = pamat(1:na, 1:nb)
pbm(1:na, 1:nb) = pbmat(1:na, 1:nb)
ELSE
na = SIZE(pamat, 2)
nb = SIZE(pamat, 1)
ALLOCATE (pam(na, nb), pbm(na, nb))
pam = TRANSPOSE(pamat)
pbm = TRANSPOSE(pbmat)
pam(1:na, 1:nb) = TRANSPOSE(pamat(1:nb, 1:na))
pbm(1:na, 1:nb) = TRANSPOSE(pbmat(1:nb, 1:na))
END IF
fval = 1.0_dp
DO i = 1, 3
CALL fupdate(fi, pam, pbm, dsint(:, :, i), na, nb, fval, &
CALL fupdate(fi, pam, pbm, dsint(:, :, i), na, nb, &
wabk(1:na, 1:na, ikind), wabk(1:nb, 1:nb, jkind), &
aocg(1:na, iatom), aocg(1:nb, jatom), &
bocg(1:na, iatom), bocg(1:nb, jatom))
@ -349,15 +346,13 @@ CONTAINS
na = SIZE(pamat, 1)
nb = SIZE(pamat, 2)
fval = 1.0_dp
fij = 0.0_dp
DO i = 1, 3
CALL dbcsr_get_block_p(matrix=matrix_s(1 + i, ic)%matrix, &
row=irow, col=icol, block=dsblock, found=found)
CPASSERT(found)
CALL fupdate(fi, pamat, pbmat, dsblock, na, nb, fval, &
CALL fupdate(fi, pamat, pbmat, dsblock, na, nb, &
wabk(1:na, 1:na, iknd), wabk(1:nb, 1:nb, jknd), &
aocg(1:na, irow), aocg(1:nb, icol), bocg(1:na, irow), bocg(1:nb, icol))
@ -480,7 +475,6 @@ CONTAINS
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
TYPE(dbcsr_type), POINTER :: s_matrix
TYPE(dft_control_type), POINTER :: dft_control
TYPE(kpoint_type), POINTER :: kpoints
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(xtb_atom_type), POINTER :: xtb_kind
@ -581,7 +575,7 @@ CONTAINS
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
INTEGER, DIMENSION(25) :: lao
LOGICAL :: found
REAL(KIND=dp) :: fi, fval
REAL(KIND=dp) :: fi
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: aocg, aocg1, bocg, bocg1
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: wabk
REAL(KIND=dp), DIMENSION(3, 3) :: wall
@ -685,15 +679,13 @@ CONTAINS
na = SIZE(p0amat, 1)
nb = SIZE(p0amat, 2)
fval = 1.0_dp
DO i = 1, 3
CALL dbcsr_get_block_p(matrix=matrix_s(1 + i)%matrix, &
row=irow, col=icol, block=dsblock, found=found)
CPASSERT(found)
fi = 0.0_dp
CALL f2update(fi, p0amat, p0bmat, p1amat, p1bmat, dsblock, na, nb, fval, &
CALL f2update(fi, p0amat, p0bmat, p1amat, p1bmat, dsblock, na, nb, &
wabk(1:na, 1:na, ikind), wabk(1:nb, 1:nb, jkind), &
aocg(1:na, irow), aocg(1:nb, icol), &
bocg(1:na, irow), bocg(1:nb, icol), &
@ -766,7 +758,6 @@ CONTAINS
!> \param ds ...
!> \param na ...
!> \param nb ...
!> \param fval ...
!> \param wabi ...
!> \param wabj ...
!> \param qai ...
@ -774,13 +765,12 @@ CONTAINS
!> \param qbi ...
!> \param qbj ...
! **************************************************************************************************
SUBROUTINE fupdate(fij, pa, pb, ds, na, nb, fval, &
SUBROUTINE fupdate(fij, pa, pb, ds, na, nb, &
wabi, wabj, qai, qaj, qbi, qbj)
REAL(KIND=dp), INTENT(OUT) :: fij
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: pa, pb, ds
INTEGER, INTENT(IN) :: na, nb
REAL(KIND=dp), INTENT(IN) :: fval
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: wabi, wabj
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: qai, qaj, qbi, qbj
@ -817,7 +807,6 @@ CONTAINS
!> \param ds ...
!> \param na ...
!> \param nb ...
!> \param fval ...
!> \param wabi ...
!> \param wabj ...
!> \param qai ...
@ -829,13 +818,12 @@ CONTAINS
!> \param rbi ...
!> \param rbj ...
! **************************************************************************************************
SUBROUTINE f2update(fij, p0a, p0b, p1a, p1b, ds, na, nb, fval, wabi, wabj, &
SUBROUTINE f2update(fij, p0a, p0b, p1a, p1b, ds, na, nb, wabi, wabj, &
qai, qaj, qbi, qbj, rai, raj, rbi, rbj)
REAL(KIND=dp), INTENT(OUT) :: fij
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: p0a, p0b, p1a, p1b, ds
INTEGER, INTENT(IN) :: na, nb
REAL(KIND=dp), INTENT(IN) :: fval
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: wabi, wabj
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: qai, qaj, qbi, qbj, rai, raj, rbi, rbj