/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mp2_cphf.F | 198 IF (alpha_beta) virtual_beta = dimen - homo_beta 325 nrow=dimen, ncol=virtual_beta, & 411 homo_beta=homo_beta, virtual_beta=virtual_beta, & 457 homo_beta=homo_beta, virtual_beta=virtual_beta, & 529 nrow=homo_beta, ncol=virtual_beta, & 619 homo_beta=homo_beta, virtual_beta=virtual_beta, & 936 homo_beta, virtual_beta, factor) argument 1051 CALL cp_gemm('N', 'N', dimen, virtual_beta, virtual_beta, 1.0_dp, & 1378 virtual_beta local 1397 virtual_beta = dimen - homo_beta [all …]
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H A D | rpa_rse.F | 616 virtual_beta local 796 virtual_beta = dimen - homo_beta 799 nrow_global=virtual_beta, ncol_global=virtual_beta) 807 nrow=virtual_beta, ncol=virtual_beta, & 813 ALLOCATE (eig_v(virtual_beta)) 828 nrow_global=homo_beta, ncol_global=virtual_beta) 836 nrow=homo_beta, ncol=virtual_beta, & 840 … CALL cp_gemm(transa='N', transb='N', m=homo_beta, n=virtual_beta, k=homo_beta, alpha=1.0_dp, & 843 … CALL cp_gemm(transa='N', transb='N', m=homo_beta, n=virtual_beta, k=virtual_beta, alpha=1.0_dp, &
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H A D | mp2_optimize_ri_basis.F | 119 virtual, virtual_beta local 160 virtual_beta = dimen - homo_beta 338 open_shell_case, homo_beta, virtual_beta, Auto_beta, C_beta, & 460 open_shell_case, homo_beta, virtual_beta, Auto_beta, C_beta, & 594 open_shell_case, homo_beta, virtual_beta, Auto_beta, C_beta, & argument 615 INTEGER :: homo_beta, virtual_beta local 666 open_shell_case, homo_beta, virtual_beta, Auto_beta, C_beta, & 746 INTEGER :: homo_beta, virtual_beta local 782 …t_integrals(DI_BB, Emp2_RI_BB, DRI_BB, Emp2_BB, homo_beta, homo_beta, virtual_beta, virtual_beta, & 1068 ALLOCATE (mat_ab(virtual, virtual_beta)) [all …]
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H A D | mp2_ri_gpw.F | 166 IF (my_alpha_beta_case) virtual_beta = nmo - homo_beta 226 my_beta_beta_case, local_ba, virtual_beta) 1036 beta_beta, local_ba, virtual_beta) argument 1051 INTEGER, INTENT(IN), OPTIONAL :: virtual_beta local 1094 ALLOCATE (local_ba(virtual_beta, my_B_size)) 1630 DO a = 1, virtual_beta 1658 local_ba(:, :), virtual_beta, local_ba(:, :), virtual_beta, 1.0_dp, & 1745 ALLOCATE (external_ab(virtual_beta, rec_B_size)) 1751 local_ba(:, :), virtual_beta, external_ab(:, :), virtual_beta, & 2450 my_virtual = virtual_beta [all …]
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H A D | mp2_grids.F | 311 … homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta) argument 324 INTEGER, INTENT(IN), OPTIONAL :: homo_beta, virtual_beta, dimen_ia_beta local 337 …IF (PRESENT(homo_beta) .AND. PRESENT(virtual_beta) .AND. PRESENT(dimen_ia_beta) .AND. PRESENT(Eige… 364 … homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta) 403 … homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta) argument 413 INTEGER, INTENT(IN), OPTIONAL :: homo_beta, virtual_beta, dimen_ia_beta local 433 PRESENT(virtual_beta) .AND. & 452 …CALL calc_ia_ia_integrals(para_env_RPA, homo_beta, virtual_beta, nrow_local_beta, right_term_ref_b…
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H A D | rpa_main.F | 216 virtual, virtual_beta local 263 virtual_beta = nmo - homo_beta 346 … mem_for_iaK = mem_for_iaK + REAL(homo_beta, KIND=dp)*virtual_beta*dimen_RI_red*8.0_dp/(1024_dp**2) 500 homo_beta, virtual_beta, gd_B_virtual_beta, & 680 homo_beta=homo_beta, virtual_beta=virtual_beta, & 1269 homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta, & argument 1307 INTEGER, INTENT(IN), OPTIONAL :: homo_beta, virtual_beta, dimen_ia_beta local 1377 PRESENT(virtual_beta) .AND. & 1524 … homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta) 1774 …t_Q(fm_mat_S_beta, do_ri_sos_laplace_mp2, first_cycle, count_ev_sc_GW, iter_sc_GW0, virtual_beta, &
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H A D | mp2_integrals.F | 247 virtual_beta local 342 virtual_beta = nmo - homo_beta 345 virtual_beta, homo_beta, & 350 CALL create_group_dist(gd_B_virtual_beta, para_env_sub%num_pe, virtual_beta)
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H A D | mp2_gpw_method.F | 149 virtual_beta, wfn_calc, wfn_calc_best local 238 virtual_beta = nmo - homo_beta
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H A D | mp2_ri_grad.F | 167 sgfa, tp(3), ub(3), virtual, virtual_beta local 223 IF (alpha_beta) virtual_beta = dimen - homo_beta 971 nrow_global=dimen, ncol_global=virtual_beta) 990 CALL create_W_P(qs_env, mp2_env, mo_coeff_beta, homo_beta, virtual_beta, dimen, para_env, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mp2_cphf.F | 198 IF (alpha_beta) virtual_beta = dimen - homo_beta 325 nrow=dimen, ncol=virtual_beta, & 411 homo_beta=homo_beta, virtual_beta=virtual_beta, & 457 homo_beta=homo_beta, virtual_beta=virtual_beta, & 529 nrow=homo_beta, ncol=virtual_beta, & 619 homo_beta=homo_beta, virtual_beta=virtual_beta, & 936 homo_beta, virtual_beta, factor) argument 1051 CALL cp_gemm('N', 'N', dimen, virtual_beta, virtual_beta, 1.0_dp, & 1378 virtual_beta local 1397 virtual_beta = dimen - homo_beta [all …]
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H A D | rpa_rse.F | 616 virtual_beta local 796 virtual_beta = dimen - homo_beta 799 nrow_global=virtual_beta, ncol_global=virtual_beta) 807 nrow=virtual_beta, ncol=virtual_beta, & 813 ALLOCATE (eig_v(virtual_beta)) 828 nrow_global=homo_beta, ncol_global=virtual_beta) 836 nrow=homo_beta, ncol=virtual_beta, & 840 … CALL cp_gemm(transa='N', transb='N', m=homo_beta, n=virtual_beta, k=homo_beta, alpha=1.0_dp, & 843 … CALL cp_gemm(transa='N', transb='N', m=homo_beta, n=virtual_beta, k=virtual_beta, alpha=1.0_dp, &
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H A D | mp2_optimize_ri_basis.F | 119 virtual, virtual_beta local 160 virtual_beta = dimen - homo_beta 338 open_shell_case, homo_beta, virtual_beta, Auto_beta, C_beta, & 460 open_shell_case, homo_beta, virtual_beta, Auto_beta, C_beta, & 594 open_shell_case, homo_beta, virtual_beta, Auto_beta, C_beta, & argument 615 INTEGER :: homo_beta, virtual_beta local 666 open_shell_case, homo_beta, virtual_beta, Auto_beta, C_beta, & 746 INTEGER :: homo_beta, virtual_beta local 782 …t_integrals(DI_BB, Emp2_RI_BB, DRI_BB, Emp2_BB, homo_beta, homo_beta, virtual_beta, virtual_beta, & 1068 ALLOCATE (mat_ab(virtual, virtual_beta)) [all …]
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H A D | mp2_ri_gpw.F | 166 IF (my_alpha_beta_case) virtual_beta = nmo - homo_beta 226 my_beta_beta_case, local_ba, virtual_beta) 1036 beta_beta, local_ba, virtual_beta) argument 1051 INTEGER, INTENT(IN), OPTIONAL :: virtual_beta local 1094 ALLOCATE (local_ba(virtual_beta, my_B_size)) 1630 DO a = 1, virtual_beta 1658 local_ba(:, :), virtual_beta, local_ba(:, :), virtual_beta, 1.0_dp, & 1745 ALLOCATE (external_ab(virtual_beta, rec_B_size)) 1751 local_ba(:, :), virtual_beta, external_ab(:, :), virtual_beta, & 2450 my_virtual = virtual_beta [all …]
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H A D | mp2_weights.F | 298 … homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta) argument 311 INTEGER, INTENT(IN), OPTIONAL :: homo_beta, virtual_beta, dimen_ia_beta local 324 …IF (PRESENT(homo_beta) .AND. PRESENT(virtual_beta) .AND. PRESENT(dimen_ia_beta) .AND. PRESENT(Eige… 348 … homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta) 391 … homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta) argument 401 INTEGER, INTENT(IN), OPTIONAL :: homo_beta, virtual_beta, dimen_ia_beta local 421 PRESENT(virtual_beta) .AND. & 440 …CALL calc_ia_ia_integrals(para_env_RPA, homo_beta, virtual_beta, nrow_local_beta, right_term_ref_b…
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H A D | rpa_main.F | 244 virtual, virtual_beta local 282 virtual_beta = nmo - homo_beta 347 … mem_for_iaK = mem_for_iaK + REAL(homo_beta, KIND=dp)*virtual_beta*dimen_RI_red*8.0_dp/(1024_dp**2) 501 homo_beta, virtual_beta, gd_B_virtual_beta, & 684 homo_beta=homo_beta, virtual_beta=virtual_beta, & 1395 homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta, & argument 1438 INTEGER, INTENT(IN), OPTIONAL :: homo_beta, virtual_beta, dimen_ia_beta local 1528 PRESENT(virtual_beta) .AND. & 1683 … homo_beta, virtual_beta, dimen_ia_beta, Eigenval_beta, fm_mat_S_beta) 1969 … CALL calc_mat_Q(fm_mat_S_beta, do_ri_sos_laplace_mp2, first_cycle, count_ev_sc_GW, virtual_beta, &
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H A D | mp2_gpw_method.F | 149 virtual_beta, wfn_calc, wfn_calc_best local 238 virtual_beta = nmo - homo_beta
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H A D | mp2_ri_grad.F | 166 sgfa, tp(3), ub(3), virtual, virtual_beta local 222 IF (alpha_beta) virtual_beta = dimen - homo_beta 964 nrow_global=dimen, ncol_global=virtual_beta) 983 CALL create_W_P(qs_env, mp2_env, mo_coeff_beta, homo_beta, virtual_beta, dimen, para_env, &
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H A D | mp2_integrals.F | 282 potential_type, ri_metric_type, sqrt_max_bsize, virtual, virtual_beta local 377 virtual_beta = nmo - homo_beta 380 virtual_beta, homo_beta, & 385 CALL create_group_dist(gd_B_virtual_beta, para_env_sub%num_pe, virtual_beta)
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