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Searched refs:LOBasisSet (Results 1 – 2 of 2) sorted by relevance

/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/LCAO/
H A DSoaLocalizedBasisSet.h69 aligned_vector<COT*> LOBasisSet; member
80 LOBasisSet.resize(ions.getSpeciesSet().getTotalNum(), 0); in SoaLocalizedBasisSet()
93 for (int i = 0; i < LOBasisSet.size(); ++i) in makeClone()
94 myclone->LOBasisSet[i] = LOBasisSet[i]->makeClone(); in makeClone()
105 for (int i = 0; i < LOBasisSet.size(); ++i) in setPBCParams()
106 LOBasisSet[i]->setPBCParams(PBCImages, Sup_Twist, phase_factor); in setPBCParams()
122 BasisOffset[c + 1] = BasisOffset[c] + LOBasisSet[IonID[c]]->getBasisSetSize(); in setBasisSetSize()
135 int bss = LOBasisSet[IonID[c]]->BasisSetSize; in queryOrbitalsForSType()
137 LOBasisSet[IonID[c]]->queryOrbitalsForSType(local_is_s_orbital); in queryOrbitalsForSType()
191 LOBasisSet[IonID[c]]->evaluateVGH(P.Lattice, dist[c], displ[c], BasisOffset[c], vgh); in evaluateVGH()
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H A DSoaCuspCorrectionBasisSet.h140 aligned_vector<COT*> LOBasisSet; member
152 LOBasisSet.resize(NumCenters, 0); in SoaCuspCorrection()
183 if (LOBasisSet[c]) in evaluateVGL()
185 … LOBasisSet[c]->evaluate_vgl(dist[c], displ[c], myVGL[0], myVGL[1], myVGL[2], myVGL[3], myVGL[4]); in evaluateVGL()
220 if (LOBasisSet[c]) in evaluate_vgl()
222 … LOBasisSet[c]->evaluate_vgl(dist[c], displ[c], myVGL[0], myVGL[1], myVGL[2], myVGL[3], myVGL[4]); in evaluate_vgl()
255 if (LOBasisSet[c]) in evaluate_vgl()
257 … LOBasisSet[c]->evaluate_vgl(dist[c], displ[c], myVGL[0], myVGL[1], myVGL[2], myVGL[3], myVGL[4]); in evaluate_vgl()
292 if (LOBasisSet[c]) in evaluateV()
294 LOBasisSet[c]->evaluate(dist[c], tmp_vals); in evaluateV()
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