| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/ |
| H A D | SlaterDetWithBackflow.h | 97 GradType evalGrad(ParticleSet& P, int iat) override in evalGrad() function
101 g += Dets[i]->evalGrad(P, iat); in evalGrad()
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| H A D | MultiSlaterDeterminantWithBackflow.h | 64 GradType evalGrad(ParticleSet& P, int iat);
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| H A D | MultiSlaterDeterminant.h | 94 virtual GradType evalGrad(ParticleSet& P, int iat);
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| H A D | SlaterDet.h | 133 …virtual GradType evalGrad(ParticleSet& P, int iat) override { return Dets[getDetID(iat)]->evalGrad… in evalGrad() function
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| H A D | DiracDeterminantBase.h | 108 using WaveFunctionComponent::evalGrad;
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| H A D | DiracDeterminantWithBackflow.h | 115 GradType evalGrad(ParticleSet& P, int iat) override;
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| H A D | MultiSlaterDeterminantFast.h | 112 GradType evalGrad(ParticleSet& P, int iat) override;
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
| H A D | LatticeGaussianProduct.h | 79 GradType evalGrad(ParticleSet& P, int iat);
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| H A D | ConstantOrbital.h | 47 virtual GradType evalGrad(ParticleSet& P, int iat) override { return GradType(0.0); } in evalGrad() function
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| H A D | LinearOrbital.h | 65 virtual GradType evalGrad(ParticleSet& P, int iat) { return GradType(coeff); } in evalGrad() function
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| H A D | ExampleHeComponent.h | 55 GradType evalGrad(ParticleSet& P, int iat) override;
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| H A D | WaveFunctionComponent.h | 237 virtual GradType evalGrad(ParticleSet& P, int iat) in evalGrad() function
249 …dType evalGradWithSpin(ParticleSet& P, int iat, ComplexType& spingrad) { return evalGrad(P, iat); } in evalGradWithSpin()
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| H A D | TWFdispatcher.cpp | 88 grad_now[iw] = wf_list[iw].evalGrad(p_list[iw], iat); in flex_evalGrad()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
| H A D | test_example_he.cpp | 113 grad0 = example_he->evalGrad(*elec, iat);
121 grad1 = example_he->evalGrad(*elec, iat);
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| H A D | test_dirac_det.cpp | 335 grad = ddc.evalGrad(elec, 1);
355 grad = ddc.evalGrad(elec, 2);
542 g_singleeval = dd.evalGrad(elec_, 1);
583 g_singleeval = dd.evalGrad(elec_, 1);
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| H A D | test_multi_slater_determinant.cpp | 96 auto grad_old = twf.evalGrad(elec_, 1); in test_LiH_msd()
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| H A D | test_TrialWaveFunction.cpp | 235 grad_old[0] = WF_list[0]->evalGrad(*P_list[0], moved_elec_id);
236 grad_old[1] = WF_list[1]->evalGrad(*P_list[1], moved_elec_id);
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| H A D | test_DiracDeterminantBatched.cpp | 337 grad = ddc.evalGrad(elec, 1);
357 grad = ddc.evalGrad(elec, 2);
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Jastrow/ |
| H A D | RPAJastrow.h | 75 GradType evalGrad(ParticleSet& P, int iat);
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| H A D | RPAJastrow.cpp | 253 RPAJastrow::GradType RPAJastrow::evalGrad(ParticleSet& P, int iat) in evalGrad() function in qmcplusplus::RPAJastrow
257 grad += Psi[i]->evalGrad(P, iat); in evalGrad()
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| H A D | kSpaceJastrow.h | 168 GradType evalGrad(ParticleSet& P, int iat);
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/VMC/ |
| H A D | VMCUpdatePbyP.cpp | 68 GradType grad_now = Psi.evalGrad(W, iat); in advanceWalker()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/RMC/ |
| H A D | RMCUpdatePbyP.cpp | 152 GradType grad_iat = Psi.evalGrad(W, iat); in advanceWalkersVMC()
283 GradType grad_iat = Psi.evalGrad(W, iat); in advanceWalkersRMC()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/DMC/ |
| H A D | DMCUpdatePbyPFast.cpp | 83 GradType grad_iat = Psi.evalGrad(W, iat); in advanceWalker()
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| H A D | DMCUpdatePbyPL2.cpp | 93 GradType grad_iat = Psi.evalGrad(W, iat); in advanceWalker()
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