/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atom_xc.F | 349 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 351 xcpot(:, 1, 1) = xcpot(:, 1, 1)/atom%basis%grid%rad2(:) 574 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 576 xcpot(:, 1, 1) = xcpot(:, 1, 1)/atom%basis%grid%rad2(:) 585 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 765 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 767 xcpot(:, 1, 1) = xcpot(:, 1, 1)/basis%grid%rad2(:) 941 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 943 xcpot(:, 1, 1) = xcpot(:, 1, 1)/basis%grid%rad2(:) 952 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atom_xc.F | 349 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 351 xcpot(:, 1, 1) = xcpot(:, 1, 1)/atom%basis%grid%rad2(:) 574 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 576 xcpot(:, 1, 1) = xcpot(:, 1, 1)/atom%basis%grid%rad2(:) 585 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 765 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 767 xcpot(:, 1, 1) = xcpot(:, 1, 1)/basis%grid%rad2(:) 941 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) 943 xcpot(:, 1, 1) = xcpot(:, 1, 1)/basis%grid%rad2(:) 952 xcpot(:, 1, 1) = 0.5_dp*xcpot(:, 1, 1) [all …]
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
H A D | function.f90 | 3740 xcpot=0 3749 xcpot=xcpot-tmpval*CO(imo,iprim)*CO(jmo,jprim)*GTFint(iprim,jprim) 3763 xcpot=xcpot-tmpval*CO(imo,iprim)*CO(jmo,jprim)*GTFint(iprim,jprim) 3773 xcpot=xcpot-tmpval*CO(imo,iprim)*CO(jmo,jprim)*GTFint(iprim,jprim) 3786 xcpot=xcpot-tmpval*CO(imo,iprim)*CO(jmo,jprim)*GTFint(iprim,jprim) 3798 xcpot=xcpot-tmpval*CO(imo,iprim)*CO(jmo,jprim)*GTFint(iprim,jprim) 3804 xcpot=xcpot/rho 3807 xcpot=DFTxcpot(x,y,z)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/md_xs/FEFF6L/ |
H A D | LICENSE | 48 chopen.f exchan.f frnrm.f lambda.h pathsd.f rdhead.f sigms.f xcpot.f
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H A D | feff6Lib.F | 7261 call xcpot (iph, ie, nr, index, ifirst, jri, 11926 subroutine xcpot (iph, ie, nr, index, ifirst, jri, subroutine
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/md_xs/FEFF6L/ |
H A D | LICENSE | 48 chopen.f exchan.f frnrm.f lambda.h pathsd.f rdhead.f sigms.f xcpot.f
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H A D | feff6Lib.f | 7088 call xcpot (iph, ie, nr, index, ifirst, jri, 11622 subroutine xcpot (iph, ie, nr, index, ifirst, jri, subroutine
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