| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_tddfpt2_utils.F | 102 SUBROUTINE tddfpt_init_mos(qs_env, gs_mos) argument
105 POINTER :: gs_mos local
217 TYPE(tddfpt_ground_state_mos) :: gs_mos local
450 SUBROUTINE tddfpt_release_ground_state_mos(gs_mos) argument
451 TYPE(tddfpt_ground_state_mos), INTENT(inout) :: gs_mos local
488 SUBROUTINE tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep, do_hfx) argument
491 POINTER :: gs_mos local
629 INTENT(in) :: gs_mos local
661 POINTER :: gs_mos local
823 SUBROUTINE tddfpt_guess_vectors(evects, evals, gs_mos, log_unit) argument
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| H A D | qs_tddfpt2_restart.F | 63 SUBROUTINE tddfpt_write_restart(evects, evals, gs_mos, logger, tddfpt_print_section) argument
67 INTENT(in) :: gs_mos local
153 INTENT(in) :: gs_mos local
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| H A D | qs_tddfpt2_types.F | 250 SUBROUTINE tddfpt_create_work_matrices(work_matrices, gs_mos, nstates, do_hfx, qs_env, sub_env) argument
253 INTENT(in) :: gs_mos local
476 SUBROUTINE stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env) argument
479 INTENT(in) :: gs_mos local
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| H A D | qs_tddfpt2_eigensolver.F | 304 SUBROUTINE tddfpt_compute_Aop_evects(Aop_evects, evects, S_evects, gs_mos, tddfpt_control, & argument
309 INTENT(in) :: gs_mos local
522 SUBROUTINE tddfpt_compute_residual_vects(residual_vects, evals, ritz_vects, Aop_ritz, gs_mos, & argument
528 INTENT(in) :: gs_mos local
648 INTENT(in) :: gs_mos local
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| H A D | qs_tddfpt2_operators.F | 85 SUBROUTINE tddfpt_apply_energy_diff(Aop_evects, evects, S_evects, gs_mos, matrix_ks) argument
88 INTENT(in) :: gs_mos local
506 SUBROUTINE tddfpt_apply_hfx(Aop_evects, evects, gs_mos, do_admm, qs_env, & argument
510 INTENT(in) :: gs_mos local
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| H A D | qs_tddfpt2_properties.F | 154 SUBROUTINE tddfpt_dipole_operator(dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env) argument
159 INTENT(in) :: gs_mos local
629 …SUBROUTINE tddfpt_print_excitation_analysis(log_unit, evects, evals, gs_mos, matrix_s, min_amplitu… argument
634 INTENT(in) :: gs_mos local
891 SUBROUTINE tddfpt_print_nto_analysis(qs_env, evects, evals, gs_mos, matrix_s, print_section) argument
896 INTENT(in) :: gs_mos local
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| H A D | qs_tddfpt2_methods.F | 129 POINTER :: gs_mos local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_tddfpt2_methods.F | 332 DIMENSION(:) :: gs_mos local
653 INTENT(in) :: gs_mos local
1103 TYPE(tddfpt_ground_state_mos), INTENT(out) :: gs_mos local
1334 SUBROUTINE tddfpt_release_ground_state_mos(gs_mos) argument
1335 TYPE(tddfpt_ground_state_mos), INTENT(inout) :: gs_mos local
1371 INTENT(in) :: gs_mos local
1410 INTENT(in) :: gs_mos local
1773 INTENT(in) :: gs_mos local
2114 INTENT(in) :: gs_mos local
2221 INTENT(in) :: gs_mos local
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