/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
H A D | WaveFunctionComponent.cpp | 46 assert(this == &wfc_list.getLeader()); in mw_evaluateLog() 64 assert(this == &wfc_list.getLeader()); in mw_recompute() 68 wfc_list[iw].recompute(p_list[iw]); in mw_recompute() 75 assert(this == &wfc_list.getLeader()); in mw_prepareGroup() 86 assert(this == &wfc_list.getLeader()); in mw_evalGrad() 97 assert(this == &wfc_list.getLeader()); in mw_calcRatio() 116 assert(this == &wfc_list.getLeader()); in mw_ratioGrad() 128 assert(this == &wfc_list.getLeader()); in mw_accept_rejectMove() 134 wfc_list[iw].restore(iat); in mw_accept_rejectMove() 139 assert(this == &wfc_list.getLeader()); in mw_completeUpdates() [all …]
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H A D | TrialWaveFunction.cpp | 167 const auto wfc_list(extractWFCRefList(wf_list, i)); in mw_evaluateLog() local 212 const auto wfc_list(extractWFCRefList(wf_list, i)); in mw_recompute() local 310 const auto wfc_list(extractWFCRefList(wf_list, i)); in mw_evaluateDeltaLogSetup() local 502 const auto wfc_list(extractWFCRefList(wf_list, i)); in mw_prepareGroup() local 551 const auto wfc_list(extractWFCRefList(wf_list, i)); in mw_evalGrad() local 764 const auto wfc_list(extractWFCRefList(wf_list, i)); in mw_accept_rejectMove() local 795 const auto wfc_list(extractWFCRefList(wf_list, i)); in mw_completeUpdates() local 850 const auto wfc_list(extractWFCRefList(wf_list, i)); in mw_evaluateGL() local 1208 wfc_list.reserve(wf_list.size()); in extractWFCRefList() 1210 wfc_list.push_back(*wf.Z[id]); in extractWFCRefList() [all …]
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H A D | WaveFunctionComponent.h | 194 virtual void mw_evaluateLog(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 204 virtual void mw_recompute(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 228 virtual void mw_prepareGroup(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 257 virtual void mw_evalGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 321 virtual void mw_ratioGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 341 virtual void mw_accept_rejectMove(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 354 virtual void mw_completeUpdates(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list) const; 378 virtual void mw_calcRatio(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 402 virtual void mw_evaluateGL(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 525 virtual void mw_evaluateRatios(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/ |
H A D | DiracDeterminantBatched.cpp | 62 const auto nw = wfc_list.size(); in mw_invertPsiM() 122 assert(this == &wfc_list.getLeader()); in mw_evalGrad() 126 const int nw = wfc_list.size(); in mw_evalGrad() 178 assert(this == &wfc_list.getLeader()); in mw_ratioGrad() 189 phi_list.reserve(wfc_list.size()); in mw_ratioGrad() 260 const int nw = wfc_list.size(); in mw_accept_rejectMove() 328 const auto nw = wfc_list.size(); in mw_completeUpdates() 411 const auto nw = wfc_list.size(); in mw_evaluateGL() 544 phi_list.reserve(wfc_list.size()); in mw_calcRatio() 600 const size_t nw = wfc_list.size(); in mw_evaluateRatios() [all …]
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H A D | SlaterDet.h | 85 virtual void mw_recompute(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 140 virtual void mw_evalGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, in mw_evalGrad() argument 188 for (int iw = 0; iw < wfc_list.size(); iw++) 190 wfc_list[iw].LogValue = czero; 194 const auto Det_list(extract_DetRef_list(wfc_list, i)); 199 for (int iw = 0; iw < wfc_list.size(); iw++) 201 wfc_list[iw].LogValue += Det_list[iw].LogValue; 214 Dets[i]->mw_completeUpdates(extract_DetRef_list(wfc_list, i)); in mw_completeUpdates() 373 const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, in extract_DetRef_list() argument 377 Det_list.reserve(wfc_list.size()); in extract_DetRef_list() [all …]
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H A D | SlaterDet.cpp | 99 void SlaterDet::mw_ratioGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, in mw_ratioGrad() argument 132 for (WaveFunctionComponent& wfc : wfc_list) in mw_evaluateLog() 137 const auto Det_list(extract_DetRef_list(wfc_list, i)); in mw_evaluateLog() 139 for (int iw = 0; iw < wfc_list.size(); iw++) in mw_evaluateLog() 140 wfc_list[iw].LogValue += Det_list[iw].LogValue; in mw_evaluateLog() 163 for (WaveFunctionComponent& wfc : wfc_list) in mw_evaluateGL() 168 const auto Det_list(extract_DetRef_list(wfc_list, i)); in mw_evaluateGL() 170 for (int iw = 0; iw < wfc_list.size(); iw++) in mw_evaluateGL() 171 wfc_list[iw].LogValue += Det_list[iw].LogValue; in mw_evaluateGL() 181 void SlaterDet::mw_recompute(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, in mw_recompute() argument [all …]
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H A D | DiracDeterminant.h | 99 void mw_evaluateRatios(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 107 void mw_ratioGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 129 void mw_accept_rejectMove(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 135 for (int iw = 0; iw < wfc_list.size(); iw++) 137 wfc_list[iw].acceptMove(p_list[iw], iat, safe_to_delay); 139 wfc_list[iw].restore(iat); 144 void mw_completeUpdates(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list) const override in mw_completeUpdates() argument 146 for (int iw = 0; iw < wfc_list.size(); iw++) in mw_completeUpdates() 147 wfc_list[iw].completeUpdates(); in mw_completeUpdates()
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H A D | DiracDeterminantBatched.h | 112 void mw_calcRatio(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 121 void mw_evaluateRatios(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 127 void mw_ratioGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 135 void mw_evalGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 152 void mw_accept_rejectMove(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 164 …void mw_completeUpdates(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list) const override; 177 void mw_evaluateLog(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 189 void mw_evaluateGL(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 256 static void mw_invertPsiM(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, 259 void mw_recompute(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
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H A D | DiracDeterminant.cpp | 198 …DiracDeterminant<DU_TYPE>::mw_ratioGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, in mw_ratioGrad() argument 207 phi_list.reserve(wfc_list.size()); in mw_ratioGrad() 209 psi_v_list.reserve(wfc_list.size()); in mw_ratioGrad() 211 dpsi_v_list.reserve(wfc_list.size()); in mw_ratioGrad() 213 d2psi_v_list.reserve(wfc_list.size()); in mw_ratioGrad() 215 for (WaveFunctionComponent& wfc : wfc_list) in mw_ratioGrad() 227 for (int iw = 0; iw < wfc_list.size(); iw++) in mw_ratioGrad() 228 …ratios[iw] = wfc_list.getCastedElement<DiracDeterminant<DU_TYPE>>(iw).ratioGrad_compute(iat, grad_… in mw_ratioGrad() 416 …Determinant<DU_TYPE>::mw_evaluateRatios(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list, in mw_evaluateRatios() argument 420 const size_t nw = wfc_list.size(); in mw_evaluateRatios() [all …]
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