QMCPACK
PWRealOrbitalSet Member List

This is the complete list of members for PWRealOrbitalSet, including all inherited members.

acquireResource(ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) constSPOSetinlinevirtual
addVector(const std::vector< RealType > &coefs, int jorb)PWRealOrbitalSet
addVector(const std::vector< ComplexType > &coefs, int jorb)PWRealOrbitalSet
applyRotation(const ValueMatrix &rot_mat, bool use_stored_copy=false)SPOSetvirtual
basic_report(const std::string &pad="") constSPOSet
BasisSet_t typedefPWRealOrbitalSet
BasisSetSizePWRealOrbitalSet
CCPWRealOrbitalSet
checkObject() constSPOSetinlinevirtual
checkOutVariables(const opt_variables_type &active)SPOSetvirtual
ComplexType typedefQMCTraits
createResource(ResourceCollection &collection) constSPOSetinlinevirtual
DIM enum valueQMCTraits
DIM_VGL enum valueQMCTraits
evaluate(int ib, const PosType &pos)PWRealOrbitalSetinline
evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) overridePWRealOrbitalSetvirtual
evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet) overridePWRealOrbitalSetinlinevirtual
qmcplusplus::SPOSet::evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet, GGGMatrix &grad_grad_grad_logdet)SPOSetvirtual
evaluate_notranspose_spin(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet, ValueMatrix &dspinlogdet)SPOSetvirtual
evaluate_spin(const ParticleSet &P, int iat, ValueVector &psi, ValueVector &dpsi)SPOSetvirtual
evaluateDerivatives(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const int &FirstIndex, const int &LastIndex)SPOSetvirtual
evaluateDerivatives(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const GradMatrix &grads_up, const GradMatrix &grads_dn, const ValueMatrix &lapls_up, const ValueMatrix &lapls_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const GradMatrix &B_grad, const ValueMatrix &B_lapl, const std::vector< int > &detData_up, const size_t N1, const size_t N2, const size_t NP1, const size_t NP2, const std::vector< std::vector< int >> &lookup_tbl)SPOSetvirtual
evaluateDerivativesWF(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, int FirstIndex, int LastIndex)SPOSetvirtual
evaluateDerivativesWF(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, const QTFull::ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const std::vector< int > &detData_up, const std::vector< std::vector< int >> &lookup_tbl)SPOSetvirtual
evaluateDerivRatios(const VirtualParticleSet &VP, const opt_variables_type &optvars, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios, int FirstIndex, int LastIndex)SPOSetvirtual
evaluateDetRatios(const VirtualParticleSet &VP, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios)SPOSetvirtual
evaluateDetSpinorRatios(const VirtualParticleSet &VP, ValueVector &psi, const std::pair< ValueVector, ValueVector > &spinor_multiplier, const ValueVector &invrow, std::vector< ValueType > &ratios)SPOSetvirtual
evaluateGradSource(const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &gradphi)SPOSetvirtual
evaluateGradSource(const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &grad_phi, HessMatrix &grad_grad_phi, GradMatrix &grad_lapl_phi)SPOSetvirtual
evaluateGradSourceRow(const ParticleSet &P, int iel, const ParticleSet &source, int iat_src, GradVector &gradphi)SPOSetvirtual
evaluateThirdDeriv(const ParticleSet &P, int first, int last, GGGMatrix &grad_grad_grad_logdet)SPOSetvirtual
evaluateValue(const ParticleSet &P, int iat, ValueVector &psi) overridePWRealOrbitalSetvirtual
evaluateVGH(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi)SPOSetvirtual
evaluateVGHGH(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi, GGGVector &grad_grad_grad_psi)SPOSetvirtual
evaluateVGL(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) overridePWRealOrbitalSetvirtual
evaluateVGL_spin(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi, ValueVector &dspin)SPOSetvirtual
extractOptimizableObjectRefs(UniqueOptObjRefs &opt_obj_refs)SPOSetvirtual
finalizeConstruction()SPOSetinlinevirtual
FullPrecRealType typedefQMCTraits
FullPrecValueType typedefQMCTraits
get_k(int orb)SPOSetinlinevirtual
getClassName() const overridePWRealOrbitalSetinlinevirtual
getName() constSPOSetinline
getOrbitalSetSize() constSPOSetinline
GGGMatrix typedefSPOSet
GGGVector typedefSPOSet
GradMatrix typedefSPOSet
GradType typedefQMCTraits
GradVector typedefSPOSet
hasIonDerivs() constSPOSetinlinevirtual
HessMatrix typedefSPOSet
HessVector typedefSPOSet
IndexType typedefQMCTraits
isOMPoffload() constSPOSetinlinevirtual
isOptimizable() constSPOSetinlinevirtual
isRotationSupported() constSPOSetinlinevirtual
makeClone() const overridePWRealOrbitalSetvirtual
mw_evaluate_notranspose(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int first, int last, const RefVector< ValueMatrix > &logdet_list, const RefVector< GradMatrix > &dlogdet_list, const RefVector< ValueMatrix > &d2logdet_list) constSPOSetvirtual
mw_evaluateDetRatios(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, const RefVector< ValueVector > &psi_list, const std::vector< const ValueType *> &invRow_ptr_list, std::vector< std::vector< ValueType >> &ratios_list) constSPOSetvirtual
mw_evaluateValue(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list) constSPOSetvirtual
mw_evaluateVGL(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list) constSPOSetvirtual
mw_evaluateVGLandDetRatioGrads(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads) constSPOSetvirtual
mw_evaluateVGLandDetRatioGradsWithSpin(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads, std::vector< ValueType > &spingrads) constSPOSetvirtual
mw_evaluateVGLWithSpin(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list, OffloadMatrix< ComplexType > &mw_dspin) constSPOSetvirtual
my_name_SPOSetprotected
myBasisSetPWRealOrbitalSet
myVarsSPOSetprotected
OffloadMatrix typedefSPOSet
OffloadMWVArray typedefSPOSet
OffloadMWVGLArray typedefSPOSet
OrbitalSetSizeSPOSetprotected
OwnBasisSetPWRealOrbitalSet
PosType typedefQMCTraits
PropertySetType typedefQMCTraits
PtclGrpIndexes typedefQMCTraits
PW_GRADX enum valuePWRealOrbitalSet
PW_GRADY enum valuePWRealOrbitalSet
PW_GRADZ enum valuePWRealOrbitalSet
PW_LAP enum valuePWRealOrbitalSet
PW_MAXINDEX enum valuePWRealOrbitalSet
PW_VALUE enum valuePWRealOrbitalSet
PWBasisPtr typedefPWRealOrbitalSet
PWRealOrbitalSet(const std::string &my_name)PWRealOrbitalSetinline
QTBase typedefQMCTraits
QTFull typedefQMCTraits
RealType typedefQMCTraits
releaseResource(ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) constSPOSetinlinevirtual
report(const std::string &pad="") constSPOSetinlinevirtual
resize(PWBasisPtr bset, int nbands, bool cleanup=false)PWRealOrbitalSet
setOrbitalSetSize(int norbs) overridePWRealOrbitalSetvirtual
size() constSPOSetinline
SPOMap typedefSPOSet
SPOSet(const std::string &my_name)SPOSet
storeParamsBeforeRotation()SPOSetinlinevirtual
TempPWRealOrbitalSet
tempPsiPWRealOrbitalSet
TensorType typedefQMCTraits
transformSPOSet()SPOSetinlinevirtual
TwistAnglePWRealOrbitalSet
ValueMatrix typedefSPOSet
ValueType typedefQMCTraits
ValueVector typedefSPOSet
~PWRealOrbitalSet() overridePWRealOrbitalSet
~SPOSet()=defaultSPOSetvirtual