| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
| H A D | test_TrialWaveFunction.cpp | 264 ValueType r_1 = wf_ref_list[1].calcRatioGrad(p_ref_list[1], moved_elec_id, grad_temp);
297 ratios[0] = WF_list[0]->calcRatioGrad(*P_list[0], moved_elec_id, grad_new[0]);
298 ratios[1] = WF_list[1]->calcRatioGrad(*P_list[1], moved_elec_id, grad_new[1]);
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| H A D | test_multi_slater_determinant.cpp | 106 auto ratio = twf.calcRatioGrad(elec_, 1, grad_new); in test_LiH_msd()
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| H A D | test_TrialWaveFunction_diamondC_2x1x1.cpp | 292 ValueType r_1 = wf_ref_list[1].calcRatioGrad(p_ref_list[1], moved_elec_id, grad_temp); in testTrialWaveFunction_diamondC_2x1x1()
332 ratios[0] = WF_list[0]->calcRatioGrad(*P_list[0], moved_elec_id, grad_new[0]); in testTrialWaveFunction_diamondC_2x1x1()
333 ratios[1] = WF_list[1]->calcRatioGrad(*P_list[1], moved_elec_id, grad_new[1]); in testTrialWaveFunction_diamondC_2x1x1()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/VMC/ |
| H A D | VMCUpdatePbyP.cpp | 86 prob = std::norm(Psi.calcRatioGrad(W, iat, grad_new)); in advanceWalker()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/RMC/ |
| H A D | RMCUpdatePbyP.cpp | 165 ValueType ratio = Psi.calcRatioGrad(W, iat, grad_iat); in advanceWalkersVMC()
296 ValueType ratio = Psi.calcRatioGrad(W, iat, grad_iat); in advanceWalkersRMC()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/DMC/ |
| H A D | DMCUpdatePbyPFast.cpp | 96 ValueType ratio = Psi.calcRatioGrad(W, iat, grad_iat); in advanceWalker()
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| H A D | DMCUpdatePbyPL2.cpp | 164 ValueType ratio = Psi.calcRatioGrad(W, iat, grad_iat); in advanceWalker()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
| H A D | NonLocalECPotential.cpp | 475 Psi.calcRatioGrad(P, iat, grad_iat); in makeNonLocalMovesPbyP()
497 Psi.calcRatioGrad(P, iat, grad_iat); in makeNonLocalMovesPbyP()
530 Psi.calcRatioGrad(P, iat, grad_iat); in makeNonLocalMovesPbyP()
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| H A D | NonLocalECPComponent.cpp | 304 psiratio[j] = psi.calcRatioGrad(W, iel, gradtmp_); in evaluateOneWithForces()
450 psiratio[j] = psi.calcRatioGrad(W, iel, gradtmp_); in evaluateOneWithForces()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
| H A D | TWFdispatcher.cpp | 107 ratios[iw] = wf_list[iw].calcRatioGrad(p_list[iw], iat, grad_new[iw]); in flex_calcRatioGrad()
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| H A D | TrialWaveFunction.h | 311 ValueType calcRatioGrad(ParticleSet& P, int iat, GradType& grad_iat);
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| H A D | TrialWaveFunction.cpp | 588 TrialWaveFunction::ValueType TrialWaveFunction::calcRatioGrad(ParticleSet& P, int iat, GradType& gr… in calcRatioGrad() function in qmcplusplus::TrialWaveFunction
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/ |
| H A D | WaveFunctionTester.cpp | 1320 ValueType ratio2 = Psi.calcRatioGrad(W, iat, grad_new); in runRatioTest2()
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