/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | rpa_communication.F | 111 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 …]
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H A D | rpa_main.F | 710 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 [all …]
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H A D | rpa_util.F | 607 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) [all …]
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H A D | rpa_kpoints.F | 95 …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 …]
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H A D | rpa_axk.F | 95 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, &
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H A D | mp2_grids.F | 308 …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 …]
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H A D | rpa_gw.F | 875 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | rpa_communication.F | 111 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 …]
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H A D | rpa_main.F | 714 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 …]
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H A D | rpa_kpoints.F | 95 …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 …]
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H A D | rpa_axk.F | 95 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, &
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H A D | rpa_util.F | 1045 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 …]
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H A D | mp2_weights.F | 295 …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 …]
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H A D | rpa_gw.F | 1123 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 …]
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