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Searched refs:scf_history (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Ddm_ls_scf_types.F95 TYPE(ls_mat_history_type) :: scf_history component
181 DO istore = 1, MIN(ls_scf_env%scf_history%istore, ls_scf_env%scf_history%nstore)
182 DO ispin = 1, SIZE(ls_scf_env%scf_history%matrix, 1)
183 CALL dbcsr_release(ls_scf_env%scf_history%matrix(ispin, istore))
186 DEALLOCATE (ls_scf_env%scf_history%matrix)
H A Ddm_ls_scf.F267 IF (ls_scf_env%scf_history%istore == 0) THEN
297 naspc = MIN(ls_scf_env%scf_history%istore, ls_scf_env%scf_history%nstore)
304 … istore = MOD(ls_scf_env%scf_history%istore - iaspc, ls_scf_env%scf_history%nstore) + 1
405 IF (ls_scf_env%scf_history%nstore > 0) THEN
406 ls_scf_env%scf_history%istore = ls_scf_env%scf_history%istore + 1
408 istore = MOD(ls_scf_env%scf_history%istore - 1, ls_scf_env%scf_history%nstore) + 1
409 … CALL dbcsr_copy(ls_scf_env%scf_history%matrix(ispin, istore), ls_scf_env%matrix_p(ispin))
419 … CALL apply_matrix_preconditioner(ls_scf_env%scf_history%matrix(ispin, istore), "backward", &
425 0.0_dp, ls_scf_env%scf_history%matrix(ispin, istore), &
491 IF (ls_scf_env%scf_history%istore > 0) energy_old = ls_scf_env%energy_init
[all …]
H A Dpao_methods.F1051 IF (ls_scf_env%scf_history%nstore == 0) RETURN
1057 ls_scf_env%scf_history%istore = ls_scf_env%scf_history%istore + 1
1058 istore = MOD(ls_scf_env%scf_history%istore - 1, ls_scf_env%scf_history%nstore) + 1
1062 IF (ls_scf_env%scf_history%istore <= ls_scf_env%scf_history%nstore) THEN
1064 … CALL dbcsr_create(ls_scf_env%scf_history%matrix(ispin, istore), template=matrix_s(1)%matrix)
1073 … CALL matrix_ls_to_qs(ls_scf_env%scf_history%matrix(ispin, istore), ls_scf_env%matrix_p(ispin), &
1097 IF (ls_scf_env%scf_history%istore > 0) THEN
1139 CPASSERT(ls_scf_env%scf_history%istore > 0)
1147 naspc = MIN(ls_scf_env%scf_history%istore, ls_scf_env%scf_history%nstore)
1154 istore = MOD(ls_scf_env%scf_history%istore - iaspc, ls_scf_env%scf_history%nstore) + 1
[all …]
H A Ddm_ls_scf_create.F134 ls_scf_env%scf_history%nstore = ls_scf_env%extrapolation_order
135 ls_scf_env%scf_history%istore = 0
136 ALLOCATE (ls_scf_env%scf_history%matrix(ls_scf_env%nspins, ls_scf_env%scf_history%nstore))
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Ddm_ls_scf_types.F95 TYPE(ls_mat_history_type) :: scf_history component
179 DO istore = 1, MIN(ls_scf_env%scf_history%istore, ls_scf_env%scf_history%nstore)
180 DO ispin = 1, SIZE(ls_scf_env%scf_history%matrix, 1)
181 CALL dbcsr_release(ls_scf_env%scf_history%matrix(ispin, istore))
184 DEALLOCATE (ls_scf_env%scf_history%matrix)
H A Ddm_ls_scf.F267 IF (ls_scf_env%scf_history%istore == 0) THEN
297 naspc = MIN(ls_scf_env%scf_history%istore, ls_scf_env%scf_history%nstore)
304 … istore = MOD(ls_scf_env%scf_history%istore - iaspc, ls_scf_env%scf_history%nstore) + 1
405 IF (ls_scf_env%scf_history%nstore > 0) THEN
406 ls_scf_env%scf_history%istore = ls_scf_env%scf_history%istore + 1
408 istore = MOD(ls_scf_env%scf_history%istore - 1, ls_scf_env%scf_history%nstore) + 1
409 … CALL dbcsr_copy(ls_scf_env%scf_history%matrix(ispin, istore), ls_scf_env%matrix_p(ispin))
419 … CALL apply_matrix_preconditioner(ls_scf_env%scf_history%matrix(ispin, istore), "backward", &
425 0.0_dp, ls_scf_env%scf_history%matrix(ispin, istore), &
491 IF (ls_scf_env%scf_history%istore > 0) energy_old = ls_scf_env%energy_init
[all …]
H A Dpao_methods.F1051 IF (ls_scf_env%scf_history%nstore == 0) RETURN
1057 ls_scf_env%scf_history%istore = ls_scf_env%scf_history%istore + 1
1058 istore = MOD(ls_scf_env%scf_history%istore - 1, ls_scf_env%scf_history%nstore) + 1
1062 IF (ls_scf_env%scf_history%istore <= ls_scf_env%scf_history%nstore) THEN
1064 … CALL dbcsr_create(ls_scf_env%scf_history%matrix(ispin, istore), template=matrix_s(1)%matrix)
1073 … CALL matrix_ls_to_qs(ls_scf_env%scf_history%matrix(ispin, istore), ls_scf_env%matrix_p(ispin), &
1097 IF (ls_scf_env%scf_history%istore > 0) THEN
1139 CPASSERT(ls_scf_env%scf_history%istore > 0)
1147 naspc = MIN(ls_scf_env%scf_history%istore, ls_scf_env%scf_history%nstore)
1154 istore = MOD(ls_scf_env%scf_history%istore - iaspc, ls_scf_env%scf_history%nstore) + 1
[all …]
H A Ddm_ls_scf_create.F133 ls_scf_env%scf_history%nstore = ls_scf_env%extrapolation_order
134 ls_scf_env%scf_history%istore = 0
135 ALLOCATE (ls_scf_env%scf_history%matrix(ls_scf_env%nspins, ls_scf_env%scf_history%nstore))