/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_ks_types.F | 141 rho_changed = .TRUE., & component 347 s_mstruct_changed, rho_changed, & argument 372 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, & local 431 IF (PRESENT(rho_changed)) rho_changed = ks_env%rho_changed 604 s_mstruct_changed, rho_changed, & argument 623 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, & local 655 IF (PRESENT(rho_changed)) ks_env%rho_changed = rho_changed 658 IF (ks_env%s_mstruct_changed .OR. ks_env%potential_changed .OR. ks_env%rho_changed) & 939 SUBROUTINE qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, & argument 956 IF (PRESENT(rho_changed)) THEN [all …]
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H A D | qs_wf_history_methods.F | 567 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 617 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 649 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 695 rho_changed=.TRUE.) 739 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 799 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 859 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 937 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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H A D | qs_tddfpt_module.F | 105 CALL set_ks_env(ks_env, rho_changed=.FALSE.)
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H A D | qs_force.F | 331 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.) 341 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.) 348 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.)
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H A D | qs_ks_methods.F | 1079 rho_changed, s_mstruct_changed local 1100 rho_changed=rho_changed, & 1106 do_rebuild = do_rebuild .OR. rho_changed 1124 rho_changed=.FALSE., &
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H A D | qs_environment_types.F | 517 … s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, & 642 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, & local 759 rho_changed=rho_changed, &
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H A D | dm_ls_scf_qs.F | 547 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 629 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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H A D | xas_tp_scf.F | 355 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.) 367 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.)
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H A D | optbas_fenv_manipulation.F | 258 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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H A D | qs_scf.F | 1295 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 1569 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 1595 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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H A D | xas_restart.F | 416 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_ks_types.F | 141 rho_changed = .TRUE., & component 347 s_mstruct_changed, rho_changed, & argument 372 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, & local 431 IF (PRESENT(rho_changed)) rho_changed = ks_env%rho_changed 604 s_mstruct_changed, rho_changed, & argument 623 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, & local 655 IF (PRESENT(rho_changed)) ks_env%rho_changed = rho_changed 658 IF (ks_env%s_mstruct_changed .OR. ks_env%potential_changed .OR. ks_env%rho_changed) & 920 SUBROUTINE qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, & argument 937 IF (PRESENT(rho_changed)) THEN [all …]
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H A D | qs_wf_history_methods.F | 567 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 617 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 649 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 695 rho_changed=.TRUE.) 739 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 799 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 859 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 937 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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H A D | qs_tddfpt_module.F | 105 CALL set_ks_env(ks_env, rho_changed=.FALSE.)
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H A D | qs_force.F | 332 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.) 342 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.) 349 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.)
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H A D | qs_ks_methods.F | 1099 rho_changed, s_mstruct_changed local 1120 rho_changed=rho_changed, & 1126 do_rebuild = do_rebuild .OR. rho_changed 1144 rho_changed=.FALSE., &
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H A D | qs_environment_types.F | 529 … s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, & 656 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, & local 779 rho_changed=rho_changed, &
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H A D | dm_ls_scf_qs.F | 547 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 629 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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H A D | xas_tp_scf.F | 355 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.) 367 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.)
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H A D | optbas_fenv_manipulation.F | 258 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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H A D | qs_scf.F | 1329 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 1603 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.) 1629 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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H A D | xas_restart.F | 416 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
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H A D | qs_scf_loop_utils.F | 653 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_propagation_utils.F | 405 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.) 453 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.)
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/dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
H A D | rt_propagation_utils.F | 405 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.) 451 CALL qs_ks_did_change(ks_env, rho_changed=.TRUE.)
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