/dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/VMC/ |
H A D | SOVMCUpdatePbyP.cpp | 59 RealType tauovermass = Tau * MassInvS[ig]; in advanceWalker() local 60 RealType oneover2tau = 0.5 / (tauovermass); in advanceWalker() 61 RealType sqrttau = std::sqrt(tauovermass); in advanceWalker() 71 DriftModifier->getDrift(tauovermass, grad_now, dr); in advanceWalker() 72 DriftModifier->getDrift(tauovermass / spinMass, spingrad_now, ds); in advanceWalker() 74 ds += std::sqrt(tauovermass / spinMass) * deltaS[iat]; in advanceWalker() 79 ds = std::sqrt(tauovermass / spinMass) * deltaS[iat]; in advanceWalker() 93 DriftModifier->getDrift(tauovermass, grad_new, dr); in advanceWalker() 98 DriftModifier->getDrift(tauovermass / spinMass, spingrad_new, ds); in advanceWalker()
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H A D | VMCUpdatePbyP.cpp | 59 RealType tauovermass = Tau * MassInvS[ig]; in advanceWalker() local 60 RealType oneover2tau = 0.5 / (tauovermass); in advanceWalker() 61 RealType sqrttau = std::sqrt(tauovermass); in advanceWalker() 69 DriftModifier->getDrift(tauovermass, grad_now, dr); in advanceWalker() 87 DriftModifier->getDrift(tauovermass, grad_new, dr); in advanceWalker()
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H A D | VMCBatched.cpp | 87 RealType tauovermass = sft.qmcdrv_input.get_tau() * sft.population.get_ptclgrp_inv_mass()[ig]; in advanceWalkers() local 88 RealType oneover2tau = 0.5 / (tauovermass); in advanceWalkers() 89 RealType sqrttau = std::sqrt(tauovermass); in advanceWalkers() 105 sft.drift_modifier.getDrifts(tauovermass, grads_now, drifts); in advanceWalkers() 127 sft.drift_modifier.getDrifts(tauovermass, grads_new, drifts); in advanceWalkers()
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/DMC/ |
H A D | SODMCUpdatePbyPFast.cpp | 74 RealType tauovermass = Tau * MassInvS[ig]; in advanceWalker() local 75 RealType oneover2tau = 0.5 / (tauovermass); in advanceWalker() 76 RealType sqrttau = std::sqrt(tauovermass); in advanceWalker() 85 DriftModifier->getDrift(tauovermass, grad_iat, dr); in advanceWalker() 86 DriftModifier->getDrift(tauovermass / spinMass, spingrad_iat, ds); in advanceWalker() 88 ds += std::sqrt(tauovermass / spinMass) * deltaS[iat]; in advanceWalker() 90 RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); in advanceWalker() 112 DriftModifier->getDrift(tauovermass, grad_iat, dr); in advanceWalker() 113 DriftModifier->getDrift(tauovermass / spinMass, spingrad_iat, ds); in advanceWalker()
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H A D | DMCUpdatePbyPL2.cpp | 85 RealType tauovermass = Tau * MassInvS[ig]; in advanceWalker() local 86 RealType oneover2tau = 0.5 / (tauovermass); in advanceWalker() 87 RealType sqrttau = std::sqrt(tauovermass); in advanceWalker() 98 getScaledDrift(tauovermass, grad_iat, dr); in advanceWalker() 100 rr = tauovermass * dot(dr_diff, dr_diff); in advanceWalker() 129 getScaledDriftL2(tauovermass, grad_iat, D, K, dr); in advanceWalker() 132 rr = tauovermass * dot(dr_diff, dr_diff); in advanceWalker() 177 DriftModifier->getDrift(tauovermass, grad_iat, drtmp); in advanceWalker()
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H A D | DMCUpdatePbyPFast.cpp | 76 RealType tauovermass = Tau * MassInvS[ig]; in advanceWalker() local 77 RealType oneover2tau = 0.5 / (tauovermass); in advanceWalker() 78 RealType sqrttau = std::sqrt(tauovermass); in advanceWalker() 85 DriftModifier->getDrift(tauovermass, grad_iat, dr); in advanceWalker() 88 RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); in advanceWalker() 109 DriftModifier->getDrift(tauovermass, grad_iat, dr); in advanceWalker()
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H A D | DMCBatched.cpp | 134 … RealType tauovermass = sft.qmcdrv_input.get_tau() * sft.population.get_ptclgrp_inv_mass()[ig]; in advanceWalkers() local 135 RealType oneover2tau = 0.5 / (tauovermass); in advanceWalkers() 136 RealType sqrttau = std::sqrt(tauovermass); in advanceWalkers() 159 sft.drift_modifier.getDrifts(tauovermass, grads_now, drifts); in advanceWalkers() 169 … [tauovermass](auto& delta_r) { return tauovermass * dot(delta_r, delta_r); }); in advanceWalkers() 210 sft.drift_modifier.getDrifts(tauovermass, grads_new, drifts); in advanceWalkers()
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/RMC/ |
H A D | RMCUpdatePbyP.cpp | 146 RealType tauovermass = Tau * MassInvS[ig]; in advanceWalkersVMC() local 147 RealType oneover2tau = 0.5 / (tauovermass); in advanceWalkersVMC() 148 RealType sqrttau = std::sqrt(tauovermass); in advanceWalkersVMC() 154 DriftModifier->getDrift(tauovermass, grad_iat, dr); in advanceWalkersVMC() 157 RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]); in advanceWalkersVMC() 178 DriftModifier->getDrift(tauovermass, grad_iat, dr); in advanceWalkersVMC() 277 RealType tauovermass = Tau * MassInvS[ig]; in advanceWalkersRMC() local 278 RealType oneover2tau = 0.5 / (tauovermass); in advanceWalkersRMC() 279 RealType sqrttau = std::sqrt(tauovermass); in advanceWalkersRMC() 285 DriftModifier->getDrift(tauovermass, grad_iat, dr); in advanceWalkersRMC() [all …]
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