/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf_csr_write.F | 68 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
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H A D | qs_scf_initialization.F | 324 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 …]
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H A D | qs_energy_matrix_w.F | 69 LOGICAL :: do_kpoints, has_unit_metric local 91 CALL get_qs_env(qs_env, do_kpoints=do_kpoints) 93 IF (do_kpoints) THEN
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H A D | negf_env_types.F | 230 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 …]
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H A D | localization_tb.F | 88 LOGICAL :: do_homo, do_kpoints, explicit, & local 151 do_kpoints=do_kpoints, & 158 IF (do_kpoints) THEN
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H A D | qs_ks_apply_restraints.F | 70 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.")
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H A D | qs_wf_history_methods.F | 516 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 …]
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H A D | pao_io.F | 575 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
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H A D | qs_scf_post_gpw.F | 323 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 …]
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H A D | qs_energy_init.F | 257 LOGICAL :: do_kpoints local 276 do_kpoints=do_kpoints) 283 IF (do_kpoints) THEN
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H A D | qs_energy_utils.F | 93 LOGICAL :: do_kpoints, has_unit_metric local 115 CALL get_qs_env(qs_env, do_kpoints=do_kpoints) 117 IF (do_kpoints) THEN
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H A D | mp2_ri_2c.F | 151 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_scf_initialization.F | 324 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 …]
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H A D | qs_energy_matrix_w.F | 69 LOGICAL :: do_kpoints, has_unit_metric local 91 CALL get_qs_env(qs_env, do_kpoints=do_kpoints) 93 IF (do_kpoints) THEN
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H A D | negf_env_types.F | 230 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 …]
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H A D | localization_tb.F | 88 LOGICAL :: do_homo, do_kpoints, explicit, & local 151 do_kpoints=do_kpoints, & 158 IF (do_kpoints) THEN
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H A D | qs_ks_apply_restraints.F | 70 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.")
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H A D | qs_wf_history_methods.F | 516 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 …]
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H A D | qs_scf_post_gpw.F | 321 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 …]
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H A D | pao_io.F | 575 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
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H A D | qs_energy_init.F | 257 LOGICAL :: do_kpoints local 276 do_kpoints=do_kpoints) 283 IF (do_kpoints) THEN
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H A D | qs_tensors.F | 581 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 …]
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H A D | qs_energy_utils.F | 93 LOGICAL :: do_kpoints, has_unit_metric local 115 CALL get_qs_env(qs_env, do_kpoints=do_kpoints) 117 IF (do_kpoints) THEN
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H A D | mp2_ri_2c.F | 152 … 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 …]
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H A D | qs_band_structure.F | 84 LOGICAL :: do_kpoints, explicit local 91 CALL get_qs_env(qs_env, do_kpoints=do_kpoints) 92 IF (do_kpoints) THEN
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