| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | rpa_util.F | 302 CALL cp_fm_create(fm_mat_work, fm_mat_Q%matrix_struct)
303 CALL cp_fm_to_fm(fm_mat_Q, fm_mat_work)
785 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
824 CALL cp_fm_set_all(matrix=fm_mat_Q, alpha=0.0_dp)
843 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
855 CALL cp_fm_get_info(matrix=fm_mat_Q, &
870 trace_Qomega(i_global) = fm_mat_Q%local_data(iiB, jjB)
871 fm_mat_Q%local_data(iiB, jjB) = fm_mat_Q%local_data(iiB, jjB) + 1.0_dp
894 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
910 CALL cp_fm_get_info(matrix=fm_mat_Q, &
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| H A D | mp2_laplace.F | 105 SUBROUTINE SOS_MP2_postprocessing(fm_mat_Q, Erpa, tau_wjquad, fm_mat_Q_beta) argument
106 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
124 CALL cp_fm_get_info(matrix=fm_mat_Q, &
131 … trace_XX = trace_XX + DOT_PRODUCT(fm_mat_Q%local_data(:, jjB), fm_mat_Q_beta%local_data(:, jjB))
134 trace_XX = NORM2(fm_mat_Q%local_data)
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| H A D | rpa_main.F | 571 … do_im_time=do_im_time, fm_mat_Q_gemm=fm_mat_Q_gemm, fm_mat_Q=fm_mat_Q, &
583 … do_im_time=do_im_time, fm_mat_Q_gemm=fm_mat_Q_gemm, fm_mat_Q=fm_mat_Q, &
623 … .TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context, &
624 fm_mat_Q=fm_mat_R_gw)
633 … .TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context)
648 … .TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context)
657 … .TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context)
716 CALL cp_fm_release(fm_mat_Q)
1086 IF (PRESENT(fm_mat_Q)) THEN
1095 NULLIFY (fm_mat_Q)
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| H A D | rpa_axk.F | 94 SUBROUTINE compute_axk_ener(qs_env, fm_mat_Q, fm_mat_Q_gemm, dimen_RI, dimen_ia, & argument
101 TYPE(cp_fm_type), POINTER :: fm_mat_Q, fm_mat_Q_gemm local
152 CALL cp_fm_get_info(matrix=fm_mat_Q, &
162 CALL cp_fm_to_fm(fm_mat_Q, fm_mat_Q_tmp)
164 CALL cp_fm_get_info(matrix=fm_mat_Q, &
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| H A D | rpa_gw.F | 138 para_env, fm_mat_W, fm_mat_Q, & argument
216 CALL cp_fm_to_fm(fm_mat_Q, fm_mat_W(jquad)%matrix)
924 CALL cp_fm_get_info(matrix=fm_mat_Q, &
932 CALL cp_fm_cholesky_invert(fm_mat_Q)
934 CALL cp_fm_upper_to_full(fm_mat_Q, fm_mat_R_gw)
937 CALL cp_fm_to_fm(fm_mat_Q, fm_mat_Q_static_bse)
961 fm_mat_Q%local_data(iiB, jjB) = fm_mat_Q%local_data(iiB, jjB) - 1.0_dp
982 CALL cp_fm_cholesky_invert(fm_mat_Q)
985 CALL cp_fm_upper_to_full(fm_mat_Q, fm_mat_work)
995 fm_mat_Q%local_data(iiB, jjB) = fm_mat_Q%local_data(iiB, jjB) - 1.0_dp
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mp2_laplace.F | 105 SUBROUTINE SOS_MP2_postprocessing(fm_mat_Q, Erpa, tau_wjquad, fm_mat_Q_beta) argument
106 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
124 CALL cp_fm_get_info(matrix=fm_mat_Q, &
131 … trace_XX = trace_XX + DOT_PRODUCT(fm_mat_Q%local_data(:, jjB), fm_mat_Q_beta%local_data(:, jjB))
134 trace_XX = NORM2(fm_mat_Q%local_data)
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| H A D | rpa_main.F | 572 … do_im_time=do_im_time, fm_mat_Q_gemm=fm_mat_Q_gemm, fm_mat_Q=fm_mat_Q, &
585 … do_im_time=do_im_time, fm_mat_Q_gemm=fm_mat_Q_gemm, fm_mat_Q=fm_mat_Q, &
627 … .TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context, &
628 fm_mat_Q=fm_mat_R_gw)
637 … .TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context)
652 … .TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context)
661 … .TRUE., fm_mat_Q%matrix_struct%context, fm_mat_Q%matrix_struct%context)
720 CALL cp_fm_release(fm_mat_Q)
1102 IF (PRESENT(fm_mat_Q)) THEN
1111 NULLIFY (fm_mat_Q)
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| H A D | rpa_util.F | 206 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
558 CALL cp_fm_create(fm_mat_work, fm_mat_Q%matrix_struct)
559 CALL cp_fm_to_fm(fm_mat_Q, fm_mat_work)
1219 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
1258 CALL cp_fm_set_all(matrix=fm_mat_Q, alpha=0.0_dp)
1277 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
1289 CALL cp_fm_get_info(matrix=fm_mat_Q, &
1305 fm_mat_Q%local_data(iiB, jjB) = fm_mat_Q%local_data(iiB, jjB) + 1.0_dp
1328 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
1344 CALL cp_fm_get_info(matrix=fm_mat_Q, &
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| H A D | rpa_axk.F | 94 SUBROUTINE compute_axk_ener(qs_env, fm_mat_Q, fm_mat_Q_gemm, dimen_RI, dimen_ia, & argument
101 TYPE(cp_fm_type), POINTER :: fm_mat_Q, fm_mat_Q_gemm local
152 CALL cp_fm_get_info(matrix=fm_mat_Q, &
162 CALL cp_fm_to_fm(fm_mat_Q, fm_mat_Q_tmp)
164 CALL cp_fm_get_info(matrix=fm_mat_Q, &
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| H A D | rpa_gw.F | 353 CALL cp_fm_to_fm(fm_mat_Q, fm_mat_W_tau(jquad)%matrix)
1158 CALL cp_fm_get_info(matrix=fm_mat_Q, &
1166 CALL cp_fm_cholesky_invert(fm_mat_Q)
1168 CALL cp_fm_upper_to_full(fm_mat_Q, fm_mat_R_gw)
1171 CALL cp_fm_to_fm(fm_mat_Q, fm_mat_Q_static_bse)
1195 fm_mat_Q%local_data(iiB, jjB) = fm_mat_Q%local_data(iiB, jjB) - 1.0_dp
1202 wj, fm_mat_Q, fm_mat_S_gw, fm_mat_S_gw_work)
1216 CALL cp_fm_cholesky_invert(fm_mat_Q)
1219 CALL cp_fm_upper_to_full(fm_mat_Q, fm_mat_work)
1229 fm_mat_Q%local_data(iiB, jjB) = fm_mat_Q%local_data(iiB, jjB) - 1.0_dp
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| H A D | rpa_gw_ic.F | 92 … print_ic_values, do_ic_opt_homo_lumo, fm_mat_Q, para_env, mp2_env, & argument
108 TYPE(cp_fm_type), POINTER :: fm_mat_Q local
397 …CALL cp_fm_struct_create(fm_struct_occ, context=fm_mat_Q%matrix_struct%context, nrow_global=gw_cor…
398 … ncol_global=gw_corr_lev_occ, para_env=fm_mat_Q%matrix_struct%para_env)
409 …CALL cp_fm_struct_create(fm_struct_virt, context=fm_mat_Q%matrix_struct%context, nrow_global=gw_co…
410 … ncol_global=gw_corr_lev_virt, para_env=fm_mat_Q%matrix_struct%para_env)
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