Searched refs:foab (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xtb_matrices.F | 139 etaa, etab, exb, f0, f1, fen, fhua, fhub, fhud, foab, hij, k2sh, kab, kcnd, kcnp, kcns, & local
758 foab = 2.0_dp*dfp*rij(ir)/dr
768 … foab = foab + 2.0_dp*hij*sint(i, j, ir + 1)*pblock(i, j)*kijab(i, j, ikind, jkind)
770 … foab = foab - 2.0_dp*hij*sint(i, j, ir + 1)*pblock(j, i)*kijab(i, j, ikind, jkind)
774 force_ab(ir) = foab
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| H A D | qs_dftb_matrices.F | 112 foab, fow, s_cut, urep_cut local
360 foab = 2.0_dp*SUM(dfblock*pblock)
363 force_ab(i) = force_ab(i) + foab
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xtb_matrices.F | 139 etaa, etab, exb, f0, f1, fen, fhua, fhub, fhud, foab, hij, k2sh, kab, kcnd, kcnp, kcns, & local
757 foab = 2.0_dp*dfp*rij(ir)/dr
767 … foab = foab + 2.0_dp*hij*sint(i, j, ir + 1)*pblock(i, j)*kijab(i, j, ikind, jkind)
769 … foab = foab - 2.0_dp*hij*sint(i, j, ir + 1)*pblock(j, i)*kijab(i, j, ikind, jkind)
773 force_ab(ir) = foab
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| H A D | qs_dftb_matrices.F | 112 foab, fow, s_cut, urep_cut local
360 foab = 2.0_dp*SUM(dfblock*pblock)
363 force_ab(i) = force_ab(i) + foab
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