Home
last modified time | relevance | path

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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_eri.F124 INTEGER, INTENT(IN), OPTIONAL :: eri_method local
161 IF (PRESENT(eri_method)) my_eri_method = eri_method
455 IF (eri_method == do_eri_mme) THEN
538 ELSE IF (eri_method == do_eri_os) THEN
552 ELSE IF (eri_method == do_eri_gpw) THEN
619 sab_nl, eri_method, & argument
681 IF (PRESENT(eri_method)) my_eri_method = eri_method
1074 eri_method, & argument
1177 IF (eri_method == do_eri_mme) THEN
1306 ELSE IF (eri_method == do_eri_os) THEN
[all …]
H A Dmp2_gpw.F148 eri_method, gw_corr_lev_occ, gw_corr_lev_occ_beta, gw_corr_lev_virt, & local
327 IF (mp2_env%eri_method == eri_default) THEN
328 IF (SUM(periodic) > 0) mp2_env%eri_method = do_eri_gpw
329 IF (SUM(periodic) == 0) mp2_env%eri_method = do_eri_os
330 IF (SUM(mp2_env%ri_rpa_im_time%kp_grid) > 0) mp2_env%eri_method = do_eri_os
331 IF (mp2_env%method == mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
332 IF (mp2_env%method == ri_mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
333 IF (mp2_env%ri_rpa_im_time%do_im_time_kpoints) mp2_env%eri_method = do_eri_os
335 eri_method = mp2_env%eri_method
353 do_gpw = (eri_method == do_eri_gpw) .OR. &
[all …]
H A Dmp2_ri_2c.F145 …SUBROUTINE get_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L, mp2… argument
154 INTEGER, INTENT(IN) :: eri_method local
191 …CALL compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L, mp2_m…
691 …SUBROUTINE compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L,… argument
698 INTEGER, INTENT(IN) :: eri_method local
784 IF ((eri_method .EQ. do_eri_mme .OR. eri_method .EQ. do_eri_os) &
786 (eri_method .EQ. do_eri_mme .AND. potential_type .EQ. do_potential_long)) THEN
791 eri_method=eri_method)
793 ELSEIF (eri_method .EQ. do_eri_gpw .OR. &
794 (potential_type == do_potential_long .AND. qs_env%mp2_env%eri_method == do_eri_os) &
[all …]
H A Dmp2_integrals.F237 INTEGER :: cm, cut_memory, cut_memory_int, eri_method, gw_corr_lev_total, handle, handle2, & local
303 eri_method = qs_env%mp2_env%eri_method
312 do_gpw = (eri_method == do_eri_gpw) .OR. &
314 .AND. qs_env%mp2_env%eri_method == do_eri_os) &
315 … .OR. (ri_metric_type == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)
389 CPASSERT(.NOT. (eri_method == do_eri_gpw))
412 IF (qs_env%mp2_env%eri_method .EQ. do_eri_mme) THEN
419 IF (eri_method == do_eri_mme) THEN
576 IF (eri_method == do_eri_mme .AND. &
578 eri_method == do_eri_os .AND. ri_metric%potential_type == do_potential_coulomb) THEN
[all …]
H A Dmp2_types.F204 INTEGER :: eri_method component
279 IF (mp2_env%eri_method .EQ. do_eri_mme) CALL cp_eri_mme_finalize(mp2_env%eri_mme_param)
H A Dmp2_ri_grad.F164 INTEGER :: alpha, atom_a, beta, dimen, dir, eri_method, handle, handle2, handle3, i, iatom, & local
212 eri_method = mp2_env%eri_method
297 IF (eri_method .EQ. do_eri_mme) THEN
329 eri_method=eri_method, pab=G_PQ_local, force_a=force_2c)
335 sab_nl=sab_orb_sub, eri_method=eri_method, &
377 ELSEIF (eri_method == do_eri_gpw) THEN
918 IF (eri_method .EQ. do_eri_gpw) THEN
H A Dmp2_setup.F279 CALL section_vals_val_get(mp2_section, "INTEGRALS%ERI_METHOD", i_val=mp2_env%eri_method)
299 IF (mp2_env%eri_method .EQ. do_eri_mme) THEN
H A Dqs_active_space_methods.F165 INTEGER :: eri_method, eri_operator, eri_print, handle, i, iatom, ishell, isp, ispin, iw, j, & local
574 CALL section_vals_val_get(as_input, "ERI%METHOD", i_val=eri_method)
575 active_space_env%eri%method = eri_method
609 SELECT CASE (eri_method)
673 SELECT CASE (eri_method)
H A Dmp2.F284 …IF (virial%pv_availability .AND. (.NOT. virial%pv_numer) .AND. mp2_env%eri_method == do_eri_mme) T…
289 IF (mp2_env%do_im_time .AND. mp2_env%eri_method .NE. do_eri_gpw) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmp2_eri.F124 INTEGER, INTENT(IN), OPTIONAL :: eri_method local
161 IF (PRESENT(eri_method)) my_eri_method = eri_method
456 IF (eri_method == do_eri_mme) THEN
539 ELSE IF (eri_method == do_eri_os) THEN
553 ELSE IF (eri_method == do_eri_gpw) THEN
620 sab_nl, eri_method, & argument
682 IF (PRESENT(eri_method)) my_eri_method = eri_method
1075 eri_method, & argument
1178 IF (eri_method == do_eri_mme) THEN
1307 ELSE IF (eri_method == do_eri_os) THEN
[all …]
H A Dmp2_ri_2c.F146 …SUBROUTINE get_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L, mp2… argument
155 INTEGER, INTENT(IN) :: eri_method local
193 …CALL compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L, mp2_m…
693 …SUBROUTINE compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, para_env_L,… argument
700 INTEGER, INTENT(IN) :: eri_method local
786 IF ((eri_method .EQ. do_eri_mme .OR. eri_method .EQ. do_eri_os) &
788 (eri_method .EQ. do_eri_mme .AND. potential_type .EQ. do_potential_long)) THEN
793 eri_method=eri_method)
795 ELSEIF (eri_method .EQ. do_eri_gpw .OR. &
796 (potential_type == do_potential_long .AND. qs_env%mp2_env%eri_method == do_eri_os) &
[all …]
H A Dmp2_types.F250 INTEGER :: eri_method component
325 IF (mp2_env%eri_method .EQ. do_eri_mme) CALL cp_eri_mme_finalize(mp2_env%eri_mme_param)
H A Dmp2_ri_grad.F163 INTEGER :: alpha, atom_a, beta, dimen, dir, eri_method, handle, handle2, handle3, i, iatom, & local
211 eri_method = mp2_env%eri_method
296 IF (eri_method .EQ. do_eri_mme) THEN
328 eri_method=eri_method, pab=G_PQ_local, force_a=force_2c)
334 sab_nl=sab_orb_sub, eri_method=eri_method, &
376 ELSEIF (eri_method == do_eri_gpw) THEN
911 IF (eri_method .EQ. do_eri_gpw) THEN
H A Dmp2_integrals.F274 INTEGER :: color_sub_3c, cut_memory, cut_RI, eri_method, gw_corr_lev_total, handle, handle2, & local
338 eri_method = qs_env%mp2_env%eri_method
347 do_gpw = (eri_method == do_eri_gpw) .OR. &
349 .AND. qs_env%mp2_env%eri_method == do_eri_os) &
350 … .OR. (ri_metric_type == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)
424 CPASSERT(.NOT. (eri_method == do_eri_gpw))
447 IF (qs_env%mp2_env%eri_method .EQ. do_eri_mme) THEN
454 IF (eri_method == do_eri_mme) THEN
579 IF (eri_method == do_eri_mme .AND. &
581 eri_method == do_eri_os .AND. ri_metric%potential_type == do_potential_coulomb) THEN
[all …]
H A Dmp2_setup.F112 i_val=mp2_env%eri_method)
382 IF (mp2_env%eri_method .EQ. do_eri_mme) THEN
H A Dmp2_gpw.F165 dimen_RI, dimen_RI_red, eri_method, group_size_3c, group_size_P, gw_corr_lev_occ, & local
306 eri_method = qs_env%mp2_env%eri_method
344 IF (eri_method == do_eri_gpw) THEN
399 do_gpw = (eri_method == do_eri_gpw) .OR. &
401 .AND. eri_method == do_eri_os) &
402 .OR. (ri_metric_type == do_potential_id .AND. eri_method == do_eri_mme)
592 IF (eri_method == do_eri_gpw) THEN
H A Dqs_active_space_methods.F165 INTEGER :: eri_method, eri_operator, eri_print, handle, i, iatom, ishell, isp, ispin, iw, j, & local
574 CALL section_vals_val_get(as_input, "ERI%METHOD", i_val=eri_method)
575 active_space_env%eri%method = eri_method
609 SELECT CASE (eri_method)
673 SELECT CASE (eri_method)
H A Dmp2.F285 …IF (virial%pv_availability .AND. (.NOT. virial%pv_numer) .AND. mp2_env%eri_method == do_eri_mme) T…
290 IF (mp2_env%do_im_time .AND. mp2_env%eri_method .NE. do_eri_gpw) THEN