Searched refs:ri_atom (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_tdp_kernel.F | 110 ri_atom = donor_state%at_index
301 ri_atom = donor_state%at_index
429 ri_atom = donor_state%at_index
519 ri_atom = donor_state%at_index
520 nsgfp = SIZE(xas_tdp_env%ri_fxc(ri_atom, 1)%array, 1)
701 ri_atom = donor_state%at_index
709 nsgfp = ri_blk_size(ri_atom)
734 CALL dbcsr_get_stored_coordinates(contr1_int(iso)%matrix, ri_atom, ri_atom, source)
736 CALL dbcsr_get_block_p(contr1_int(iso)%matrix, ri_atom, ri_atom, aIQ, found)
902 SUBROUTINE reserve_contraction_blocks(matrices, ri_atom, qs_env) argument
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_tdp_kernel.F | 111 ri_atom = donor_state%at_index
303 ri_atom = donor_state%at_index
431 ri_atom = donor_state%at_index
521 ri_atom = donor_state%at_index
707 ri_atom = donor_state%at_index
715 nsgfp = ri_blk_size(ri_atom)
721 vec_blk_size = 1; vec_blk_size(ri_atom) = nsgfp
741 CALL dbcsr_get_stored_coordinates(contr1_int(iso)%matrix, ri_atom, ri_atom, source)
743 CALL dbcsr_get_block_p(contr1_int(iso)%matrix, ri_atom, ri_atom, aIQ, found)
766 CALL get_o3c_vec(o3c_vec, ri_atom, v)
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