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TDDFT State Following (#3320)

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Juerg Hutter 2024-03-14 11:15:03 +01:00 • committed by GitHub
parent 14aa9caae6
commit ae6dcbd3af
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2 changed files with 16 additions and 19 deletions
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28
src/qs_tddfpt2_assign.F
View file

@ -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
@ -50,15 +48,15 @@ CONTAINS
!> \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
@ -68,23 +66,16 @@ CONTAINS
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))
@ -111,7 +102,7 @@ CONTAINS
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)
@ -147,8 +138,6 @@ CONTAINS
wfn_history%gsval = 1.0_dp
wfn_history%gsmin = 1.0_dp
END IF
!
DEALLOCATE (psi0)
CALL timestop(handle)
@ -179,6 +168,7 @@ CONTAINS
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
@ -216,8 +206,10 @@ CONTAINS
! 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)

7
src/qs_tddfpt2_methods.F
View file

@ -430,8 +430,13 @@ CONTAINS
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)