Home
last modified time | relevance | path

Searched refs:do_kpoints (Results 1 – 25 of 67) sorted by relevance

123

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_scf_csr_write.F68 LOGICAL :: do_kpoints, do_ks_csr_write local
87 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
89 IF (do_kpoints) THEN
120 LOGICAL :: do_kpoints, do_s_csr_write local
139 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
141 IF (do_kpoints) THEN
H A Dqs_scf_initialization.F324 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
326 IF (do_kpoints) &
449 do_kpoints=do_kpoints)
530 IF (do_kpoints) THEN
813 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, dft_control=dft_control, mos=mos)
840 IF (do_kpoints) &
849 IF (do_kpoints) &
858 IF (do_kpoints) &
890 IF (do_kpoints) &
901 IF (do_kpoints) &
[all …]
H A Dqs_energy_matrix_w.F69 LOGICAL :: do_kpoints, has_unit_metric local
91 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
93 IF (do_kpoints) THEN
H A Dnegf_env_types.F230 CALL get_qs_env(qs_env, blacs_env=blacs_env, do_kpoints=do_kpoints, &
234 IF (do_kpoints) THEN
416 do_kpoints=do_kpoints, &
448 IF (do_kpoints) THEN
457 IF (.NOT. do_kpoints) DEALLOCATE (cell_to_index)
573 do_kpoints=do_kpoints, &
581 IF (do_kpoints) THEN
743 do_kpoints=do_kpoints, &
751 IF (do_kpoints) THEN
1018 CALL get_qs_env(qs_env, para_env=para_env, mos=mos, kpoints=kpoints, do_kpoints=do_kpoints)
[all …]
H A Dlocalization_tb.F88 LOGICAL :: do_homo, do_kpoints, explicit, & local
151 do_kpoints=do_kpoints, &
158 IF (do_kpoints) THEN
H A Dqs_ks_apply_restraints.F70 LOGICAL :: do_kpoints local
79 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
80 IF (do_kpoints) CPABORT("CDFT constraints with k-points not supported.")
H A Dqs_wf_history_methods.F516 CALL get_qs_env(qs_env, mos=mos, rho=rho, do_kpoints=do_kpoints)
532 IF (do_kpoints) THEN
550 CPASSERT(.NOT. do_kpoints)
574 IF (do_kpoints) THEN
602 CPASSERT(.NOT. do_kpoints)
623 IF (do_kpoints) THEN
660 CPASSERT(.NOT. do_kpoints)
701 IF (do_kpoints) THEN
714 IF (do_kpoints) THEN
743 CPASSERT(.NOT. do_kpoints)
[all …]
H A Dpao_io.F575 LOGICAL :: bin, do_kpoints, do_ks_csr_write, uptr local
595 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
597 IF (do_ks_csr_write .AND. (.NOT. do_kpoints)) THEN
651 LOGICAL :: bin, do_kpoints, do_s_csr_write, uptr local
671 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
673 IF (do_s_csr_write .AND. (.NOT. do_kpoints)) THEN
H A Dqs_scf_post_gpw.F323 do_kpoints=do_kpoints, &
441 IF (do_kpoints) THEN
484 IF (do_kpoints) THEN
532 IF (do_kpoints) THEN
656 IF (do_kpoints) THEN
685 IF (do_kpoints) THEN
862 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
876 IF (do_kpoints) THEN
1150 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1653 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
[all …]
H A Dqs_energy_init.F257 LOGICAL :: do_kpoints local
276 do_kpoints=do_kpoints)
283 IF (do_kpoints) THEN
H A Dqs_energy_utils.F93 LOGICAL :: do_kpoints, has_unit_metric local
115 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
117 IF (do_kpoints) THEN
H A Dmp2_ri_2c.F151 do_im_time, do_kpoints, mp2_eps_pgf_orb_S, qs_kind_set, sab_orb_sub) argument
173 LOGICAL, INTENT(IN) :: do_im_time, do_kpoints local
214 do_kpoints, kpoints)
238 IF (do_kpoints) THEN
291 IF (do_kpoints) THEN
478 ri_metric, do_kpoints, kpoints) argument
485 LOGICAL, INTENT(IN) :: do_kpoints local
543 IF (do_kpoints) THEN
558 ri_metric, do_kpoints=do_kpoints)
571 IF (do_kpoints) THEN
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_scf_initialization.F324 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
326 IF (do_kpoints) &
449 do_kpoints=do_kpoints)
530 IF (do_kpoints) THEN
789 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, dft_control=dft_control, mos=mos)
816 IF (do_kpoints) &
825 IF (do_kpoints) &
834 IF (do_kpoints) &
866 IF (do_kpoints) &
877 IF (do_kpoints) &
[all …]
H A Dqs_energy_matrix_w.F69 LOGICAL :: do_kpoints, has_unit_metric local
91 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
93 IF (do_kpoints) THEN
H A Dnegf_env_types.F230 CALL get_qs_env(qs_env, blacs_env=blacs_env, do_kpoints=do_kpoints, &
234 IF (do_kpoints) THEN
416 do_kpoints=do_kpoints, &
448 IF (do_kpoints) THEN
457 IF (.NOT. do_kpoints) DEALLOCATE (cell_to_index)
573 do_kpoints=do_kpoints, &
581 IF (do_kpoints) THEN
743 do_kpoints=do_kpoints, &
751 IF (do_kpoints) THEN
1018 CALL get_qs_env(qs_env, para_env=para_env, mos=mos, kpoints=kpoints, do_kpoints=do_kpoints)
[all …]
H A Dlocalization_tb.F88 LOGICAL :: do_homo, do_kpoints, explicit, & local
151 do_kpoints=do_kpoints, &
158 IF (do_kpoints) THEN
H A Dqs_ks_apply_restraints.F70 LOGICAL :: do_kpoints local
79 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
80 IF (do_kpoints) CPABORT("CDFT constraints with k-points not supported.")
H A Dqs_wf_history_methods.F516 CALL get_qs_env(qs_env, mos=mos, rho=rho, do_kpoints=do_kpoints)
532 IF (do_kpoints) THEN
550 CPASSERT(.NOT. do_kpoints)
574 IF (do_kpoints) THEN
602 CPASSERT(.NOT. do_kpoints)
623 IF (do_kpoints) THEN
660 CPASSERT(.NOT. do_kpoints)
701 IF (do_kpoints) THEN
714 IF (do_kpoints) THEN
743 CPASSERT(.NOT. do_kpoints)
[all …]
H A Dqs_scf_post_gpw.F321 do_kpoints=do_kpoints, &
439 IF (do_kpoints) THEN
482 IF (do_kpoints) THEN
530 IF (do_kpoints) THEN
654 IF (do_kpoints) THEN
860 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1140 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1609 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1826 do_kpoints=do_kpoints, &
3061 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
[all …]
H A Dpao_io.F575 LOGICAL :: bin, do_kpoints, do_ks_csr_write, uptr local
595 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
597 IF (do_ks_csr_write .AND. (.NOT. do_kpoints)) THEN
651 LOGICAL :: bin, do_kpoints, do_s_csr_write, uptr local
671 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
673 IF (do_s_csr_write .AND. (.NOT. do_kpoints)) THEN
H A Dqs_energy_init.F257 LOGICAL :: do_kpoints local
276 do_kpoints=do_kpoints)
283 IF (do_kpoints) THEN
H A Dqs_tensors.F581 LOGICAL, INTENT(IN), OPTIONAL :: do_kpoints local
607 IF (PRESENT(do_kpoints)) THEN
608 do_kpoints_prv = do_kpoints
801 op_pos, do_kpoints, desymmetrize) argument
851 IF (PRESENT(do_kpoints)) THEN
852 do_kpoints_prv = do_kpoints
899 potential_parameter, op_pos=op_pos_prv, do_kpoints=do_kpoints)
1292 potential_parameter, do_kpoints) argument
1300 LOGICAL, INTENT(IN), OPTIONAL :: do_kpoints local
1333 IF (PRESENT(do_kpoints)) THEN
[all …]
H A Dqs_energy_utils.F93 LOGICAL :: do_kpoints, has_unit_metric local
115 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
117 IF (do_kpoints) THEN
H A Dmp2_ri_2c.F152 … do_im_time, do_kpoints, mp2_eps_pgf_orb_S, atomic_kind_set, qs_kind_set, sab_orb_sub) argument
174 LOGICAL, INTENT(IN) :: do_im_time, do_kpoints local
216 do_kpoints, kpoints)
240 IF (do_kpoints) THEN
293 IF (do_kpoints) THEN
480 ri_metric, do_kpoints, kpoints) argument
487 LOGICAL, INTENT(IN) :: do_kpoints local
545 IF (do_kpoints) THEN
560 ri_metric, do_kpoints=do_kpoints)
573 IF (do_kpoints) THEN
[all …]
H A Dqs_band_structure.F84 LOGICAL :: do_kpoints, explicit local
91 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
92 IF (do_kpoints) THEN

123