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Searched refs:xcpot (Results 1 – 7 of 7) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_xc.F349 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_xc.F349 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 …]
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/
H A Dfunction.f903740 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/md_xs/FEFF6L/
H A DLICENSE48 chopen.f exchan.f frnrm.f lambda.h pathsd.f rdhead.f sigms.f xcpot.f
H A Dfeff6Lib.F7261 call xcpot (iph, ie, nr, index, ifirst, jri,
11926 subroutine xcpot (iph, ie, nr, index, ifirst, jri, subroutine
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/md_xs/FEFF6L/
H A DLICENSE48 chopen.f exchan.f frnrm.f lambda.h pathsd.f rdhead.f sigms.f xcpot.f
H A Dfeff6Lib.f7088 call xcpot (iph, ie, nr, index, ifirst, jri,
11622 subroutine xcpot (iph, ie, nr, index, ifirst, jri, subroutine