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TDDFT State Following #3320

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Mar 14, 2024
Merged

TDDFT State Following #3320

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98f97a5
TDDFT state following: correctly normalize in case of LSD
juerghutter Mar 12, 2024
a18064c
Use correct set of ground state MOs for alignment
juerghutter Mar 14, 2024
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28 changes: 10 additions & 18 deletions src/qs_tddfpt2_assign.F
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Original file line number Diff line number Diff line change
Expand Up @@ -27,8 +27,6 @@ MODULE qs_tddfpt2_assign
USE parallel_gemm_api, ONLY: parallel_gemm
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_mo_types, ONLY: get_mo_set,&
mo_set_type
#include "./base/base_uses.f90"

IMPLICIT NONE
Expand All @@ -50,15 +48,15 @@ MODULE qs_tddfpt2_assign
!> \param qs_env ...
!> \param matrix_s ...
!> \param evects ...
!> \param mos ...
!> \param psi0 ...
!> \param wfn_history ...
!> \param my_state ...
! **************************************************************************************************
SUBROUTINE assign_state(qs_env, matrix_s, evects, mos, wfn_history, my_state)
SUBROUTINE assign_state(qs_env, matrix_s, evects, psi0, wfn_history, my_state)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
TYPE(cp_fm_type), DIMENSION(:, :) :: evects
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(cp_fm_type), DIMENSION(:) :: psi0
TYPE(wfn_history_type) :: wfn_history
INTEGER, INTENT(INOUT) :: my_state

Expand All @@ -68,23 +66,16 @@ SUBROUTINE assign_state(qs_env, matrix_s, evects, mos, wfn_history, my_state)
nstate
REAL(KIND=dp) :: xsum
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: dv, rdiag
TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: psi0
TYPE(cp_fm_type), POINTER :: mo_coeff
TYPE(dbcsr_type), POINTER :: smat
TYPE(mp_para_env_type), POINTER :: para_env

CALL timeset(routineN, handle)

CALL get_qs_env(qs_env, natom=natom, para_env=para_env)
nspins = SIZE(mos)
nspins = SIZE(psi0)
nstate = SIZE(evects, 2)
!
smat => matrix_s(1)%matrix
ALLOCATE (psi0(nspins))
DO ispin = 1, nspins
CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
psi0(ispin) = mo_coeff
END DO
!
IF (ASSOCIATED(wfn_history%evect)) THEN
ALLOCATE (dv(nstate))
Expand All @@ -111,7 +102,7 @@ SUBROUTINE assign_state(qs_env, matrix_s, evects, mos, wfn_history, my_state)
xsum = xsum + SUM(rdiag)
DEALLOCATE (rdiag)
END DO
dv(is) = ABS(xsum)
dv(is) = ABS(xsum)/SQRT(REAL(nspins, dp))
END DO
my_state = MAXVAL(MAXLOC(dv))
wfn_history%xsval = dv(my_state)
Expand Down Expand Up @@ -147,8 +138,6 @@ SUBROUTINE assign_state(qs_env, matrix_s, evects, mos, wfn_history, my_state)
wfn_history%gsval = 1.0_dp
wfn_history%gsmin = 1.0_dp
END IF
!
DEALLOCATE (psi0)

CALL timestop(handle)

Expand Down Expand Up @@ -179,6 +168,7 @@ SUBROUTINE lowdin_orthogonalization(vmatrix, xmatrix, ncol, matrix_s)

INTEGER :: handle, n, ncol_global, ndep
REAL(dp) :: threshold, xsum
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: rdiag
TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
TYPE(cp_fm_type) :: csc, sc, work

Expand Down Expand Up @@ -216,8 +206,10 @@ SUBROUTINE lowdin_orthogonalization(vmatrix, xmatrix, ncol, matrix_s)
! normalisation
CALL cp_dbcsr_sm_fm_multiply(matrix_s, xmatrix, sc, ncol)
CALL parallel_gemm('T', 'N', ncol, ncol, n, rone, xmatrix, sc, rzero, csc)
xsum = SUM(csc%local_data)
CALL csc%matrix_struct%para_env%sum(xsum)
ALLOCATE (rdiag(ncol))
CALL cp_fm_get_diag(csc, rdiag)
xsum = SUM(rdiag)
DEALLOCATE (rdiag)
xsum = 1._dp/SQRT(xsum)
CALL cp_fm_scale(xsum, xmatrix)

Expand Down
7 changes: 6 additions & 1 deletion src/qs_tddfpt2_methods.F
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Expand Up @@ -430,8 +430,13 @@ SUBROUTINE tddfpt(qs_env, calc_forces)
my_state = ex_env%state
ELSEIF (ex_env%state < 0) THEN
! state following
ALLOCATE (my_mos(nspins))
DO ispin = 1, nspins
my_mos(ispin) = gs_mos(ispin)%mos_occ
END DO
my_state = ABS(ex_env%state)
CALL assign_state(qs_env, matrix_s, evects, mos, ex_env%wfn_history, my_state)
CALL assign_state(qs_env, matrix_s, evects, my_mos, ex_env%wfn_history, my_state)
DEALLOCATE (my_mos)
IF (my_state /= ABS(ex_env%state)) THEN
state_change = .TRUE.
old_state = ABS(ex_env%state)
Expand Down