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Searched refs:para_env_RPA (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Drpa_communication.F111 ALLOCATE (RPA_proc_map(-para_env_RPA%num_pe:2*para_env_RPA%num_pe - 1))
113 DO i = 0, para_env_RPA%num_pe - 1
188 DO proc_shift = 1, para_env_RPA%num_pe - 1
203 DO proc_shift = 1, para_env_RPA%num_pe - 1
228 IF (iii == para_env_RPA%mepos) CYCLE
242 DO proc_shift = 1, para_env_RPA%num_pe - 1
255 DO proc_shift = 1, para_env_RPA%num_pe - 1
277 DO proc_shift = 1, para_env_RPA%num_pe - 1
425 DO proc_shift = 1, para_env_RPA%num_pe - 1
448 DO proc_shift = 1, para_env_RPA%num_pe - 1
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H A Drpa_main.F710 CALL cp_para_env_release(para_env_RPA)
951 NULLIFY (para_env_RPA)
952 CALL cp_para_env_create(para_env_RPA, comm_rpa)
964 IF (para_env_RPA%num_pe > 1) THEN
968 …iproc_row = MIN(MAX(INT(SQRT(REAL(para_env_RPA%num_pe*row_col_proc_ratio, KIND=dp))), 1), para_env…
969 DO iproc = 1, para_env_RPA%num_pe
974 iproc_col = para_env_RPA%num_pe/iproc_row
1023 ALLOCATE (RPA_proc_map(-para_env_RPA%num_pe:2*para_env_RPA%num_pe - 1))
1025 DO i = 0, para_env_RPA%num_pe - 1
1028 RPA_proc_map(para_env_RPA%num_pe + i) = i
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H A Drpa_util.F607 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
614 INTEGER, DIMENSION(0:para_env_RPA%num_pe-1), &
616 INTEGER, DIMENSION(2, 0:para_env_RPA%num_pe-1), &
783 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
790 INTEGER, DIMENSION(0:para_env_RPA%num_pe-1), &
792 INTEGER, DIMENSION(2, 0:para_env_RPA%num_pe-1), &
844 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
875 CALL mp_sum(trace_Qomega, para_env_RPA%group)
895 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
943 CALL mp_sum(Q_log, para_env_RPA%group)
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H A Drpa_kpoints.F95 …postprocessing_kp(dimen_RI, num_integ_points, jquad, nkp, count_ev_sc_GW, para_env, para_env_RPA, & argument
103 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
163 CALL cholesky_decomp_Q(cfm_mat_Q, para_env_RPA, trace_Qomega, dimen_RI)
166 CALL frequency_and_kpoint_integration(Erpa, cfm_mat_Q, para_env_RPA, trace_Qomega, &
376 SUBROUTINE cholesky_decomp_Q(cfm_mat_Q, para_env_RPA, trace_Qomega, dimen_RI) argument
379 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
413 CALL mp_sum(trace_Qomega, para_env_RPA%group)
432 SUBROUTINE frequency_and_kpoint_integration(Erpa, cfm_mat_Q, para_env_RPA, trace_Qomega, & argument
437 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
473 CALL mp_sum(Q_log, para_env_RPA%group)
[all …]
H A Drpa_axk.F95 para_env_sub, para_env_RPA, & argument
103 TYPE(cp_para_env_type), POINTER :: para_env_sub, para_env_RPA local
104 INTEGER, DIMENSION(-para_env_RPA%num_pe:2*&
105 para_env_RPA%num_pe-1), INTENT(IN) :: RPA_proc_map
242 map_send_size_axk, map_rec_size_axk, local_size_source_axk, para_env_RPA)
280 ngroup = para_env_RPA%num_pe/para_env_sub%num_pe
282 color_sub = para_env_RPA%mepos/para_env_sub%num_pe
290 CALL gamma_fm_to_dbcsr(fm_mat_Gamma_3, dbcsr_Gamma_3, para_env_RPA, para_env_sub, &
H A Dmp2_grids.F308 …SUBROUTINE get_clenshaw_grid(para_env, para_env_RPA, unit_nr, homo, virtual, Eigenval, num_integ_p… argument
313 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
361 CALL calc_scaling_factor(a_scaling, para_env, para_env_RPA, homo, virtual, Eigenval, &
366 CALL calc_scaling_factor(a_scaling, para_env, para_env_RPA, homo, virtual, Eigenval, &
400 SUBROUTINE calc_scaling_factor(a_scaling_ext, para_env, para_env_RPA, homo, virtual, Eigenval, & argument
405 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
452 …CALL calc_ia_ia_integrals(para_env_RPA, homo_beta, virtual_beta, nrow_local_beta, right_term_ref_b…
549 …SUBROUTINE calc_ia_ia_integrals(para_env_RPA, homo, virtual, nrow_local, right_term_ref, Eigenval,… argument
552 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
613 CALL mp_comm_split_direct(para_env_RPA%group, comm_row, color_row)
[all …]
H A Drpa_gw.F875 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
942 CALL calc_periodic_correction(delta_corr, qs_env, para_env, para_env_RPA, &
1277 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
1622 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
1697 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
1822 CALL mp_sum(P_head, para_env_RPA%group)
2401 para_env_RPA, do_extra_kpoints) argument
2412 TYPE(cp_para_env_type), OPTIONAL, POINTER :: para_env_RPA local
2566 CALL mp_sum(delta_corr, para_env_RPA%group)
2572 CALL mp_sum(delta_corr_extra, para_env_RPA%group)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Drpa_communication.F111 ALLOCATE (RPA_proc_map(-para_env_RPA%num_pe:2*para_env_RPA%num_pe - 1))
113 DO i = 0, para_env_RPA%num_pe - 1
188 DO proc_shift = 1, para_env_RPA%num_pe - 1
203 DO proc_shift = 1, para_env_RPA%num_pe - 1
228 IF (iii == para_env_RPA%mepos) CYCLE
242 DO proc_shift = 1, para_env_RPA%num_pe - 1
255 DO proc_shift = 1, para_env_RPA%num_pe - 1
277 DO proc_shift = 1, para_env_RPA%num_pe - 1
425 DO proc_shift = 1, para_env_RPA%num_pe - 1
448 DO proc_shift = 1, para_env_RPA%num_pe - 1
[all …]
H A Drpa_main.F714 CALL cp_para_env_release(para_env_RPA)
967 NULLIFY (para_env_RPA)
968 CALL cp_para_env_create(para_env_RPA, comm_rpa)
980 IF (para_env_RPA%num_pe > 1) THEN
984 …iproc_row = MIN(MAX(INT(SQRT(REAL(para_env_RPA%num_pe*row_col_proc_ratio, KIND=dp))), 1), para_env…
985 DO iproc = 1, para_env_RPA%num_pe
990 iproc_col = para_env_RPA%num_pe/iproc_row
1039 ALLOCATE (RPA_proc_map(-para_env_RPA%num_pe:2*para_env_RPA%num_pe - 1))
1041 DO i = 0, para_env_RPA%num_pe - 1
1044 RPA_proc_map(para_env_RPA%num_pe + i) = i
[all …]
H A Drpa_kpoints.F95 …postprocessing_kp(dimen_RI, num_integ_points, jquad, nkp, count_ev_sc_GW, para_env, para_env_RPA, & argument
103 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
163 CALL cholesky_decomp_Q(cfm_mat_Q, para_env_RPA, trace_Qomega, dimen_RI)
166 CALL frequency_and_kpoint_integration(Erpa, cfm_mat_Q, para_env_RPA, trace_Qomega, &
376 SUBROUTINE cholesky_decomp_Q(cfm_mat_Q, para_env_RPA, trace_Qomega, dimen_RI) argument
379 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
413 CALL mp_sum(trace_Qomega, para_env_RPA%group)
432 SUBROUTINE frequency_and_kpoint_integration(Erpa, cfm_mat_Q, para_env_RPA, trace_Qomega, & argument
437 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
473 CALL mp_sum(Q_log, para_env_RPA%group)
[all …]
H A Drpa_axk.F95 para_env_sub, para_env_RPA, & argument
103 TYPE(cp_para_env_type), POINTER :: para_env_sub, para_env_RPA local
104 INTEGER, DIMENSION(-para_env_RPA%num_pe:2*&
105 para_env_RPA%num_pe-1), INTENT(IN) :: RPA_proc_map
242 map_send_size_axk, map_rec_size_axk, local_size_source_axk, para_env_RPA)
280 ngroup = para_env_RPA%num_pe/para_env_sub%num_pe
282 color_sub = para_env_RPA%mepos/para_env_sub%num_pe
290 CALL gamma_fm_to_dbcsr(fm_mat_Gamma_3, dbcsr_Gamma_3, para_env_RPA, para_env_sub, &
H A Drpa_util.F1045 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
1052 INTEGER, DIMENSION(0:para_env_RPA%num_pe-1), &
1054 INTEGER, DIMENSION(2, 0:para_env_RPA%num_pe-1), &
1217 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
1224 INTEGER, DIMENSION(0:para_env_RPA%num_pe-1), &
1226 INTEGER, DIMENSION(2, 0:para_env_RPA%num_pe-1), &
1278 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
1309 CALL mp_sum(trace_Qomega, para_env_RPA%group)
1329 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
1367 CALL mp_sum(Q_log, para_env_RPA%group)
[all …]
H A Dmp2_weights.F295 …SUBROUTINE get_clenshaw_weights(para_env, para_env_RPA, unit_nr, homo, virtual, Eigenval, num_inte… argument
300 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
345 CALL calc_scaling_factor(a_scaling, para_env, para_env_RPA, homo, virtual, Eigenval, &
350 CALL calc_scaling_factor(a_scaling, para_env, para_env_RPA, homo, virtual, Eigenval, &
388 SUBROUTINE calc_scaling_factor(a_scaling_ext, para_env, para_env_RPA, homo, virtual, Eigenval, & argument
393 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
440 …CALL calc_ia_ia_integrals(para_env_RPA, homo_beta, virtual_beta, nrow_local_beta, right_term_ref_b…
537 …SUBROUTINE calc_ia_ia_integrals(para_env_RPA, homo, virtual, nrow_local, right_term_ref, Eigenval,… argument
540 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
601 CALL mp_comm_split_direct(para_env_RPA%group, comm_row, color_row)
[all …]
H A Drpa_gw.F1123 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
1176 CALL calc_periodic_correction(delta_corr, qs_env, para_env, para_env_RPA, &
1520 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
1857 TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA local
1932 TYPE(cp_para_env_type), POINTER :: para_env_RPA local
2057 CALL mp_sum(P_head, para_env_RPA%group)
2652 para_env_RPA, do_extra_kpoints) argument
2663 TYPE(cp_para_env_type), OPTIONAL, POINTER :: para_env_RPA local
2817 CALL mp_sum(delta_corr, para_env_RPA%group)
2823 CALL mp_sum(delta_corr_extra, para_env_RPA%group)
[all …]