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Searched refs:virtual_beta (Results 1 – 18 of 18) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_cphf.F198 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 …]
H A Drpa_rse.F616 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, &
H A Dmp2_optimize_ri_basis.F119 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 …]
H A Dmp2_ri_gpw.F166 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 …]
H A Dmp2_grids.F311 … 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…
H A Drpa_main.F216 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, &
H A Dmp2_integrals.F247 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)
H A Dmp2_gpw_method.F149 virtual_beta, wfn_calc, wfn_calc_best local
238 virtual_beta = nmo - homo_beta
H A Dmp2_ri_grad.F167 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmp2_cphf.F198 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 …]
H A Drpa_rse.F616 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, &
H A Dmp2_optimize_ri_basis.F119 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 …]
H A Dmp2_ri_gpw.F166 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 …]
H A Dmp2_weights.F298 … 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…
H A Drpa_main.F244 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, &
H A Dmp2_gpw_method.F149 virtual_beta, wfn_calc, wfn_calc_best local
238 virtual_beta = nmo - homo_beta
H A Dmp2_ri_grad.F166 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, &
H A Dmp2_integrals.F282 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)