Searched refs:donor_state (Results 1 – 8 of 8) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_tdp_types.F | 999 IF (ASSOCIATED(donor_state%sc_evals)) DEALLOCATE (donor_state%sc_evals) 1000 IF (ASSOCIATED(donor_state%contract_coeffs)) DEALLOCATE (donor_state%contract_coeffs) 1001 IF (ASSOCIATED(donor_state%sf_evals)) DEALLOCATE (donor_state%sf_evals) 1002 IF (ASSOCIATED(donor_state%sg_evals)) DEALLOCATE (donor_state%sg_evals) 1003 IF (ASSOCIATED(donor_state%tp_evals)) DEALLOCATE (donor_state%tp_evals) 1004 IF (ASSOCIATED(donor_state%soc_evals)) DEALLOCATE (donor_state%soc_evals) 1005 IF (ASSOCIATED(donor_state%osc_str)) DEALLOCATE (donor_state%osc_str) 1006 IF (ASSOCIATED(donor_state%soc_osc_str)) DEALLOCATE (donor_state%soc_osc_str) 1007 IF (ASSOCIATED(donor_state%quad_osc_str)) DEALLOCATE (donor_state%quad_osc_str) 1009 IF (ASSOCIATED(donor_state%gs_coeffs)) CALL cp_fm_release(donor_state%gs_coeffs) [all …]
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H A D | xas_tdp_methods.F | 2588 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2598 i, donor_state%sc_evals(i)*evolt, donor_state%osc_str(i), & 2606 i, donor_state%sc_evals(i)*evolt, donor_state%osc_str(i) 2629 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2668 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2678 i, donor_state%sg_evals(i)*evolt, donor_state%osc_str(i), & 2686 i, donor_state%sg_evals(i)*evolt, donor_state%osc_str(i) 2708 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2747 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2756 i, donor_state%soc_evals(i)*evolt, donor_state%soc_osc_str(i), & [all …]
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H A D | xas_tdp_utils.F | 308 CALL build_metric(donor_state%metric, donor_state, qs_env, do_os) 311 CALL build_metric(donor_state%metric, donor_state, qs_env, do_os, do_inv=.TRUE.) 552 ndo_mo = donor_state%ndo_mo 627 CALL dbcsr_multiply('N', 'N', 1.0_dp, donor_state%matrix_aux, donor_state%matrix_aux, & 803 ndo_mo = donor_state%ndo_mo 876 ndo_mo = donor_state%ndo_mo 969 ndo_mo = donor_state%ndo_mo 1099 ndo_mo = donor_state%ndo_mo 2286 ndo_mo = donor_state%ndo_mo 2720 ndo_mo = donor_state%ndo_mo [all …]
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H A D | xas_tdp_kernel.F | 104 ndo_mo = donor_state%ndo_mo 111 ri_atom = donor_state%at_index 114 dist => donor_state%dbcsr_dist 115 blk_size => donor_state%blk_size 302 ndo_mo = donor_state%ndo_mo 303 ri_atom = donor_state%at_index 430 ndo_mo = donor_state%ndo_mo 706 ndo_mo = donor_state%ndo_mo 856 ndo_mo = donor_state%ndo_mo 957 ndo_mo = donor_state%ndo_mo [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_tdp_types.F | 1012 IF (ASSOCIATED(donor_state%sc_evals)) DEALLOCATE (donor_state%sc_evals) 1013 IF (ASSOCIATED(donor_state%contract_coeffs)) DEALLOCATE (donor_state%contract_coeffs) 1014 IF (ASSOCIATED(donor_state%sf_evals)) DEALLOCATE (donor_state%sf_evals) 1015 IF (ASSOCIATED(donor_state%sg_evals)) DEALLOCATE (donor_state%sg_evals) 1016 IF (ASSOCIATED(donor_state%tp_evals)) DEALLOCATE (donor_state%tp_evals) 1017 IF (ASSOCIATED(donor_state%soc_evals)) DEALLOCATE (donor_state%soc_evals) 1018 IF (ASSOCIATED(donor_state%osc_str)) DEALLOCATE (donor_state%osc_str) 1019 IF (ASSOCIATED(donor_state%soc_osc_str)) DEALLOCATE (donor_state%soc_osc_str) 1020 IF (ASSOCIATED(donor_state%quad_osc_str)) DEALLOCATE (donor_state%quad_osc_str) 1022 IF (ASSOCIATED(donor_state%gs_coeffs)) CALL cp_fm_release(donor_state%gs_coeffs) [all …]
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H A D | xas_tdp_methods.F | 2584 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2594 i, donor_state%sc_evals(i)*evolt, donor_state%osc_str(i), & 2602 i, donor_state%sc_evals(i)*evolt, donor_state%osc_str(i) 2625 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2664 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2674 i, donor_state%sg_evals(i)*evolt, donor_state%osc_str(i), & 2682 i, donor_state%sg_evals(i)*evolt, donor_state%osc_str(i) 2704 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2743 donor_state%kind_index, "/", TRIM(donor_state%at_symbol), & 2752 i, donor_state%soc_evals(i)*evolt, donor_state%soc_osc_str(i), & [all …]
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H A D | xas_tdp_utils.F | 251 CALL build_metric(donor_state%metric, donor_state, qs_env, do_os) 254 CALL build_metric(donor_state%metric, donor_state, qs_env, do_os, do_inv=.TRUE.) 495 ndo_mo = donor_state%ndo_mo 570 CALL dbcsr_multiply('N', 'N', 1.0_dp, donor_state%matrix_aux, donor_state%matrix_aux, & 746 ndo_mo = donor_state%ndo_mo 819 ndo_mo = donor_state%ndo_mo 912 ndo_mo = donor_state%ndo_mo 1042 ndo_mo = donor_state%ndo_mo 1269 ndo_mo = donor_state%ndo_mo 1703 ndo_mo = donor_state%ndo_mo [all …]
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H A D | xas_tdp_kernel.F | 103 ndo_mo = donor_state%ndo_mo 110 ri_atom = donor_state%at_index 113 dist => donor_state%dbcsr_dist 300 ndo_mo = donor_state%ndo_mo 301 ri_atom = donor_state%at_index 428 ndo_mo = donor_state%ndo_mo 429 ri_atom = donor_state%at_index 700 ndo_mo = donor_state%ndo_mo 841 ndo_mo = donor_state%ndo_mo 1011 ndo_mo = donor_state%ndo_mo [all …]
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