| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
| H A D | LatticeGaussianProduct.cpp | 105 GradType LatticeGaussianProduct::evalGrad(ParticleSet& P, int iat) in evalGrad() function in qmcplusplus::LatticeGaussianProduct
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| H A D | WaveFunctionComponent.cpp | 89 grad_now[iw] = wfc_list[iw].evalGrad(p_list[iw], iat); in mw_evalGrad()
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| H A D | ExampleHeComponent.cpp | 139 ExampleHeComponent::GradType ExampleHeComponent::evalGrad(ParticleSet& P, int iat) in evalGrad() function in qmcplusplus::ExampleHeComponent
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| H A D | TrialWaveFunction.h | 348 GradType evalGrad(ParticleSet& P, int iat);
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| H A D | TrialWaveFunction.cpp | 507 TrialWaveFunction::GradType TrialWaveFunction::evalGrad(ParticleSet& P, int iat) in evalGrad() function in qmcplusplus::TrialWaveFunction
514 grad_iat += Z[i]->evalGrad(P, iat); in evalGrad()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/ |
| H A D | DiracDeterminant.h | 113 GradType evalGrad(ParticleSet& P, int iat) override;
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| H A D | MultiSlaterDeterminant.cpp | 215 WaveFunctionComponent::GradType MultiSlaterDeterminant::evalGrad(ParticleSet& P, int iat) in evalGrad() function in qmcplusplus::MultiSlaterDeterminant
223 grads_up[i][iat] = dets_up[i]->evalGrad(P, iat); in evalGrad()
244 grads_dn[i][iat] = dets_dn[i]->evalGrad(P, iat); in evalGrad()
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| H A D | DiracDeterminantBatched.h | 133 GradType evalGrad(ParticleSet& P, int iat) override;
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| H A D | MultiSlaterDeterminantWithBackflow.cpp | 176 WaveFunctionComponent::GradType MultiSlaterDeterminantWithBackflow::evalGrad(ParticleSet& P, int ia… in evalGrad() function in qmcplusplus::MultiSlaterDeterminantWithBackflow
185 grads_up[i][iat] = dets_up[i]->evalGrad(P, iat); in evalGrad()
205 grads_dn[i][iat] = dets_dn[i]->evalGrad(P, iat); in evalGrad()
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| H A D | MultiDiracDeterminant.h | 211 GradType evalGrad(ParticleSet& P, int iat) in evalGrad() function
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| H A D | DiracDeterminant.cpp | 96 typename DiracDeterminant<DU_TYPE>::GradType DiracDeterminant<DU_TYPE>::evalGrad(ParticleSet& P, in… in evalGrad() function in qmcplusplus::DiracDeterminant
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| H A D | MultiSlaterDeterminantFast.cpp | 278 WaveFunctionComponent::GradType MultiSlaterDeterminantFast::evalGrad(ParticleSet& P, int iat) in evalGrad() function in qmcplusplus::MultiSlaterDeterminantFast
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| H A D | DiracDeterminantBatched.cpp | 106 …erminantBatched<DET_ENGINE>::GradType DiracDeterminantBatched<DET_ENGINE>::evalGrad(ParticleSet& P, in evalGrad() function in qmcplusplus::DiracDeterminantBatched
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| H A D | DiracDeterminantWithBackflow.cpp | 236 DiracDeterminantWithBackflow::GradType DiracDeterminantWithBackflow::evalGrad(ParticleSet& P, int i… in evalGrad() function in qmcplusplus::DiracDeterminantWithBackflow
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
| H A D | test_TrialWaveFunction_diamondC_2x1x1.cpp | 262 grad_old[0] = WF_list[0]->evalGrad(*P_list[0], moved_elec_id); in testTrialWaveFunction_diamondC_2x1x1()
263 grad_old[1] = WF_list[1]->evalGrad(*P_list[1], moved_elec_id); in testTrialWaveFunction_diamondC_2x1x1()
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| H A D | test_counting_jastrow.cpp | 271 GradType Jgrad_iat = cj->evalGrad(elec, iat);
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Jastrow/ |
| H A D | J2OrbitalSoA.h | 254 GradType evalGrad(ParticleSet& P, int iat);
529 typename J2OrbitalSoA<FT>::GradType J2OrbitalSoA<FT>::evalGrad(ParticleSet& P, int iat) in evalGrad() function
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| H A D | J1OrbitalSoA.h | 296 GradType evalGrad(ParticleSet& P, int iat) { return GradType(Grad[iat]); } in evalGrad() function
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| H A D | CountingJastrow.h | 370 GradType evalGrad(ParticleSet& P, int iat) in evalGrad() function
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| H A D | kSpaceJastrow.cpp | 424 kSpaceJastrow::GradType kSpaceJastrow::evalGrad(ParticleSet& P, int iat) in evalGrad() function in qmcplusplus::kSpaceJastrow
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| H A D | JeeIOrbitalSoA.h | 463 GradType evalGrad(ParticleSet& P, int iat) { return GradType(dUat[iat]); } in evalGrad() function
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| /dports/science/qmcpack/qmcpack-3.11.0/docs/ |
| H A D | developing.rst | 2202 ``evalGrad`` Computes the gradient for a given particle. The inputs are
2230 #. calls ``evalGrad``
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/ |
| H A D | WaveFunctionTester.cpp | 1314 TinyVector<ParticleSet::SingleParticleValue_t, OHMMS_DIM> grad_now = Psi.evalGrad(W, iat); in runRatioTest2()
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