| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
| H A D | test_MO.cpp | 403 SPOSet::HessVector_t dhpsi; in test_HCN() local
404 dhpsi.resize(7); in test_HCN()
406 sposet->evaluateVGH(elec, 0, values, dpsi, dhpsi); in test_HCN()
414 REQUIRE(dhpsi[0](0, 0) == Approx(0.3523924743)); in test_HCN()
415 REQUIRE(dhpsi[0](0, 1) == Approx(0)); in test_HCN()
416 REQUIRE(dhpsi[0](0, 2) == Approx(0)); in test_HCN()
417 REQUIRE(dhpsi[0](1, 1) == Approx(-0.04958838002)); in test_HCN()
418 REQUIRE(dhpsi[0](1, 2) == Approx(0)); in test_HCN()
419 REQUIRE(dhpsi[0](2, 2) == Approx(-0.04958838002)); in test_HCN()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/ |
| H A D | SlaterDetWithBackflow.cpp | 103 std::vector<RealType> dhpsi; in testDerivGL() local
105 dhpsi.resize(Nvars); in testDerivGL()
143 Dets_->evaluateDerivatives(P, wfVars, dlogpsi, dhpsi, &G0, &L0, i); in testDerivGL()
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| H A D | MultiSlaterDeterminantWithBackflow.cpp | 748 ValueType dhpsi = (RealType)-0.5 * (q0 - cdet * lapl_sum) - cdet * gg + v1; in evaluateDerivatives() local
749 dhpsioverpsi[kk] = dhpsi; in evaluateDerivatives()
797 ValueType dhpsi = ((RealType)-0.5 * cdet) * in evaluateDerivatives() local
801 dhpsioverpsi[kk] = dhpsi; in evaluateDerivatives()
840 ValueType dlog = 0.0, dhpsi = 0.0; in evaluateDerivatives() local
858 dhpsi += cdet * in evaluateDerivatives()
862 dhpsi = (RealType)-0.5 * (dhpsi + dlog * ((RealType)2.0 * ggP - lapl_sum)); in evaluateDerivatives()
864 dhpsioverpsi[kk] = dhpsi; in evaluateDerivatives()
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| H A D | MultiSlaterDeterminantFast.cpp | 620 ValueType dhpsi = (RealType)-0.5 * (q0 - dlogpsi[kk] * lapl_sum) - dlogpsi[kk] * gg; in evaluateDerivatives() local
622 dhpsi -= v[id]; in evaluateDerivatives()
623 dhpsioverpsi[kk] = dhpsi; in evaluateDerivatives()
652 ValueType dhpsi = (RealType)-0.5 * (q0 - dlogpsi[kk] * lapl_sum) - dlogpsi[kk] * gg; in evaluateDerivatives() local
654 dhpsi -= v[id]; in evaluateDerivatives()
655 dhpsioverpsi[kk] = dhpsi; in evaluateDerivatives()
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| H A D | MultiSlaterDeterminant.cpp | 765 ValueType dhpsi = (RealType)(-0.5) * (q0 - cdet * lapl_sum) - cdet * gg + v1; in evaluateDerivatives() local
770 convert(dhpsi, dhpsioverpsi[kk]); in evaluateDerivatives()
812 ValueType dhpsi = ((RealType)(-0.5) * cdet) * in evaluateDerivatives() local
817 convert(dhpsi, dhpsioverpsi[kk]); in evaluateDerivatives()
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| H A D | DiracDeterminantWithBackflow.cpp | 1315 std::vector<RealType> dhpsi; in testDerivLi() local
1317 dhpsi.resize(Nvars); in testDerivLi()
1318 evaluateDerivatives(P, wfVars, dlogpsi, dhpsi, &myG, &myL, pa); in testDerivLi()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/LCAO/ |
| H A D | LCAOrbitalSet.cpp | 351 HessVector_t& dhpsi) in evaluateVGH() argument
356 evaluate_vgh_impl(Temph, psi, dpsi, dhpsi); in evaluateVGH()
362 evaluate_vgh_impl(Temphv, psi, dpsi, dhpsi); in evaluateVGH()
370 HessVector_t& dhpsi, in evaluateVGHGH() argument
378 evaluate_vghgh_impl(Tempgh, psi, dpsi, dhpsi, dghpsi); in evaluateVGHGH()
384 evaluate_vghgh_impl(Tempghv, psi, dpsi, dhpsi, dghpsi); in evaluateVGHGH()
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