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Searched refs:mo_coeff_v_beta (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_cphf.F318 NULLIFY (mo_coeff_v_beta, fm_struct_tmp)
323 CALL cp_fm_set_all(mo_coeff_v_beta, 0.0_dp)
410 mo_coeff_v_beta=mo_coeff_v_beta, &
430 mo_coeff_v_beta=mo_coeff_v, &
456 mo_coeff_v_beta=mo_coeff_v_beta, &
476 mo_coeff_v_beta=mo_coeff_v, &
618 mo_coeff_v_beta=mo_coeff_v_beta, &
638 mo_coeff_v_beta=mo_coeff_v, &
656 CALL cp_fm_release(mo_coeff_v_beta)
1612 mo_coeff_v_beta=mo_coeff_v_beta, &
[all …]
H A Dmp2_gpw.F176 mo_coeff_o, mo_coeff_o_beta, mo_coeff_v, mo_coeff_v_beta local
417 homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, mo_coeff_all_beta, mo_coeff_gw_beta)
449 homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, Eigenval_beta, Emp2_AB)
457 sab_orb_sub, mo_coeff_o_beta, mo_coeff_v_beta, mp2_env%mp2_gpw%eps_filter, unit_nr, &
486 NULLIFY (mp2_env%ri_grad%mo_coeff_v_beta)
487 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_v_beta)
488 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_v_beta, mo_coeff_v_beta, name="mo_coeff_v_b")
516 CALL dbcsr_release(mo_coeff_v_beta)
517 DEALLOCATE (mo_coeff_v_beta)
668 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_v_beta)
[all …]
H A Dmp2_ri_grad.F192 mo_coeff_v_beta local
231 NULLIFY (mo_coeff_o_beta, mo_coeff_v_beta, G_P_ia_beta)
233 mo_coeff_v_beta => mp2_env%ri_grad%mo_coeff_v_beta
288 CALL dbcsr_create(Lag_nu_a_2_beta%matrix, template=mo_coeff_v_beta)
316 … G_P_ia_beta(L_counter), matrix_P_inu_beta, mo_coeff_v_beta, mo_coeff_o_beta)
346 … CALL dbcsr_multiply("N", "T", 1.0_dp, mo_coeff_v_beta, G_P_ia_beta(L_counter)%matrix, &
436 mo_coeff_v_beta, mo_coeff_o_beta)
1016 G_P_ia_beta, G_P_inu_beta, mo_coeff_v_beta, mo_coeff_o_beta) argument
1024 TYPE(dbcsr_type), INTENT(IN), OPTIONAL :: mo_coeff_v_beta, mo_coeff_o_beta local
1032 …alpha_beta = PRESENT(G_P_ia_beta) .AND. PRESENT(G_P_inu_beta) .AND. PRESENT(mo_coeff_v_beta) .AND.…
[all …]
H A Dmp2_gpw_method.F110 mo_coeff_v_beta, Eigenval_beta, Emp2_AB) argument
133 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_o_beta, mo_coeff_v_beta local
183 PRESENT(mo_coeff_v_beta) .AND. &
474 CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_ia_jnu_beta, mo_coeff_v_beta, &
H A Dmp2_types.F171 mo_coeff_v, mo_coeff_v_beta component
H A Dmp2_integrals.F186 … gd_B_virtual_beta, homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, & argument
231 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_o_beta, mo_coeff_v_beta, & local
293 PRESENT(mo_coeff_v_beta)) do_alpha_beta = .TRUE.
609 … mo_coeff_o_beta, mo_coeff_v_beta, eps_filter, max_row_col_local_beta, sub_proc_map, &
691 … mo_coeff_o_beta, mo_coeff_v_beta, eps_filter, max_row_col_local_beta, sub_proc_map, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmp2_cphf.F318 NULLIFY (mo_coeff_v_beta, fm_struct_tmp)
323 CALL cp_fm_set_all(mo_coeff_v_beta, 0.0_dp)
410 mo_coeff_v_beta=mo_coeff_v_beta, &
430 mo_coeff_v_beta=mo_coeff_v, &
456 mo_coeff_v_beta=mo_coeff_v_beta, &
476 mo_coeff_v_beta=mo_coeff_v, &
618 mo_coeff_v_beta=mo_coeff_v_beta, &
638 mo_coeff_v_beta=mo_coeff_v, &
656 CALL cp_fm_release(mo_coeff_v_beta)
1612 mo_coeff_v_beta=mo_coeff_v_beta, &
[all …]
H A Dmp2_ri_grad.F191 mo_coeff_v_beta local
230 NULLIFY (mo_coeff_o_beta, mo_coeff_v_beta, G_P_ia_beta)
232 mo_coeff_v_beta => mp2_env%ri_grad%mo_coeff_v_beta
287 CALL dbcsr_create(Lag_nu_a_2_beta%matrix, template=mo_coeff_v_beta)
315 … G_P_ia_beta(L_counter), matrix_P_inu_beta, mo_coeff_v_beta, mo_coeff_o_beta)
345 … CALL dbcsr_multiply("N", "T", 1.0_dp, mo_coeff_v_beta, G_P_ia_beta(L_counter)%matrix, &
435 mo_coeff_v_beta, mo_coeff_o_beta)
1009 G_P_ia_beta, G_P_inu_beta, mo_coeff_v_beta, mo_coeff_o_beta) argument
1017 TYPE(dbcsr_type), INTENT(IN), OPTIONAL :: mo_coeff_v_beta, mo_coeff_o_beta local
1025 …alpha_beta = PRESENT(G_P_ia_beta) .AND. PRESENT(G_P_inu_beta) .AND. PRESENT(mo_coeff_v_beta) .AND.…
[all …]
H A Dmp2_gpw.F202 mo_coeff_o, mo_coeff_o_beta, mo_coeff_v, mo_coeff_v_beta local
463 homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, mo_coeff_all_beta, mo_coeff_gw_beta)
495 homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, Eigenval_beta, Emp2_AB)
503 sab_orb_sub, mo_coeff_o_beta, mo_coeff_v_beta, mp2_env%mp2_gpw%eps_filter, unit_nr, &
532 NULLIFY (mp2_env%ri_grad%mo_coeff_v_beta)
533 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_v_beta)
534 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_v_beta, mo_coeff_v_beta, name="mo_coeff_v_b")
562 CALL dbcsr_release(mo_coeff_v_beta)
563 DEALLOCATE (mo_coeff_v_beta)
764 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_v_beta)
[all …]
H A Dmp2_gpw_method.F110 mo_coeff_v_beta, Eigenval_beta, Emp2_AB) argument
133 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_o_beta, mo_coeff_v_beta local
183 PRESENT(mo_coeff_v_beta) .AND. &
474 CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_ia_jnu_beta, mo_coeff_v_beta, &
H A Dmp2_types.F211 mo_coeff_v, mo_coeff_v_beta component
H A Dmp2_integrals.F218 … gd_B_virtual_beta, homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, & argument
268 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_o_beta, mo_coeff_v_beta, & local
328 PRESENT(mo_coeff_v_beta)) do_alpha_beta = .TRUE.
612 … mo_coeff_o_beta, mo_coeff_v_beta, eps_filter, max_row_col_local_beta, sub_proc_map, &
694 … mo_coeff_o_beta, mo_coeff_v_beta, eps_filter, max_row_col_local_beta, sub_proc_map, &