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Searched refs:donor_state (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_tdp_types.F999 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)
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H A Dxas_tdp_methods.F2588 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), &
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H A Dxas_tdp_utils.F308 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
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H A Dxas_tdp_kernel.F104 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_tdp_types.F1012 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 …]
H A Dxas_tdp_methods.F2584 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 …]
H A Dxas_tdp_utils.F251 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
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H A Dxas_tdp_kernel.F103 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
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