Searched refs:scf_history (Results 1 – 8 of 8) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | dm_ls_scf_types.F | 95 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)
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H A D | dm_ls_scf.F | 267 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 …]
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H A D | pao_methods.F | 1051 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 …]
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H A D | dm_ls_scf_create.F | 134 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))
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | dm_ls_scf_types.F | 95 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)
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H A D | dm_ls_scf.F | 267 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 …]
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H A D | pao_methods.F | 1051 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 …]
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H A D | dm_ls_scf_create.F | 133 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))
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