 |
QMCPACK
|
|
QMCPACK
|
This is the complete list of members for PWOrbitalSet, including all inherited members.
| acquireResource(ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const | SPOSet | inlinevirtual |
| addVector(const std::vector< ComplexType > &coefs, int jorb) | PWOrbitalSet | |
| addVector(const std::vector< RealType > &coefs, int jorb) | PWOrbitalSet | |
| applyRotation(const ValueMatrix &rot_mat, bool use_stored_copy=false) | SPOSet | virtual |
| basic_report(const std::string &pad="") const | SPOSet | |
| BasisSet_t typedef | PWOrbitalSet | |
| BasisSetSize | PWOrbitalSet | |
| C | PWOrbitalSet | |
| checkObject() const | SPOSet | inlinevirtual |
| checkOutVariables(const opt_variables_type &active) | SPOSet | virtual |
| ComplexType typedef | QMCTraits | |
| createResource(ResourceCollection &collection) const | SPOSet | inlinevirtual |
| DIM enum value | QMCTraits | |
| DIM_VGL enum value | QMCTraits | |
| evaluate(int ib, const PosType &pos) | PWOrbitalSet | inline |
| evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) override | PWOrbitalSet | virtual |
| qmcplusplus::SPOSet::evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet) | SPOSet | virtual |
| qmcplusplus::SPOSet::evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet, GGGMatrix &grad_grad_grad_logdet) | SPOSet | virtual |
| evaluate_notranspose_spin(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet, ValueMatrix &dspinlogdet) | SPOSet | virtual |
| evaluate_spin(const ParticleSet &P, int iat, ValueVector &psi, ValueVector &dpsi) | SPOSet | virtual |
| evaluateDerivatives(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const int &FirstIndex, const int &LastIndex) | SPOSet | virtual |
| 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) | SPOSet | virtual |
| evaluateDerivativesWF(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, int FirstIndex, int LastIndex) | SPOSet | virtual |
| 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) | SPOSet | virtual |
| 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) | SPOSet | virtual |
| evaluateDetRatios(const VirtualParticleSet &VP, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios) | SPOSet | virtual |
| evaluateDetSpinorRatios(const VirtualParticleSet &VP, ValueVector &psi, const std::pair< ValueVector, ValueVector > &spinor_multiplier, const ValueVector &invrow, std::vector< ValueType > &ratios) | SPOSet | virtual |
| evaluateGradSource(const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &gradphi) | SPOSet | virtual |
| 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) | SPOSet | virtual |
| evaluateGradSourceRow(const ParticleSet &P, int iel, const ParticleSet &source, int iat_src, GradVector &gradphi) | SPOSet | virtual |
| evaluateThirdDeriv(const ParticleSet &P, int first, int last, GGGMatrix &grad_grad_grad_logdet) | SPOSet | virtual |
| evaluateValue(const ParticleSet &P, int iat, ValueVector &psi) override | PWOrbitalSet | virtual |
| evaluateVGH(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi) | SPOSet | virtual |
| evaluateVGHGH(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi, GGGVector &grad_grad_grad_psi) | SPOSet | virtual |
| evaluateVGL(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) override | PWOrbitalSet | virtual |
| evaluateVGL_spin(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi, ValueVector &dspin) | SPOSet | virtual |
| extractOptimizableObjectRefs(UniqueOptObjRefs &opt_obj_refs) | SPOSet | virtual |
| finalizeConstruction() | SPOSet | inlinevirtual |
| FullPrecRealType typedef | QMCTraits | |
| FullPrecValueType typedef | QMCTraits | |
| get_k(int orb) | SPOSet | inlinevirtual |
| getClassName() const override | PWOrbitalSet | inlinevirtual |
| getName() const | SPOSet | inline |
| getOrbitalSetSize() const | SPOSet | inline |
| GGGMatrix typedef | SPOSet | |
| GGGVector typedef | SPOSet | |
| GradMatrix typedef | SPOSet | |
| GradType typedef | QMCTraits | |
| GradVector typedef | SPOSet | |
| hasIonDerivs() const | SPOSet | inlinevirtual |
| HessMatrix typedef | SPOSet | |
| HessVector typedef | SPOSet | |
| IndexType typedef | QMCTraits | |
| IsCloned | PWOrbitalSet | |
| isOMPoffload() const | SPOSet | inlinevirtual |
| isOptimizable() const | SPOSet | inlinevirtual |
| isRotationSupported() const | SPOSet | inlinevirtual |
| makeClone() const override | PWOrbitalSet | virtual |
| 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) const | SPOSet | virtual |
| 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) const | SPOSet | virtual |
| mw_evaluateValue(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list) const | SPOSet | virtual |
| 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) const | SPOSet | virtual |
| 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) const | SPOSet | virtual |
| 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) const | SPOSet | virtual |
| 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) const | SPOSet | virtual |
| my_name_ | SPOSet | protected |
| myBasisSet | PWOrbitalSet | |
| myVars | SPOSet | protected |
| OffloadMatrix typedef | SPOSet | |
| OffloadMWVArray typedef | SPOSet | |
| OffloadMWVGLArray typedef | SPOSet | |
| OrbitalSetSize | SPOSet | protected |
| OwnBasisSet | PWOrbitalSet | |
| PosType typedef | QMCTraits | |
| PropertySetType typedef | QMCTraits | |
| PtclGrpIndexes typedef | QMCTraits | |
| PW_GRADX enum value | PWOrbitalSet | |
| PW_GRADY enum value | PWOrbitalSet | |
| PW_GRADZ enum value | PWOrbitalSet | |
| PW_LAP enum value | PWOrbitalSet | |
| PW_MAXINDEX enum value | PWOrbitalSet | |
| PW_VALUE enum value | PWOrbitalSet | |
| PWBasisPtr typedef | PWOrbitalSet | |
| PWOrbitalSet(const std::string &my_name) | PWOrbitalSet | inline |
| QTBase typedef | QMCTraits | |
| QTFull typedef | QMCTraits | |
| RealType typedef | QMCTraits | |
| releaseResource(ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const | SPOSet | inlinevirtual |
| report(const std::string &pad="") const | SPOSet | inlinevirtual |
| resize(PWBasisPtr bset, int nbands, bool cleanup=false) | PWOrbitalSet | |
| setOrbitalSetSize(int norbs) override | PWOrbitalSet | virtual |
| size() const | SPOSet | inline |
| SPOMap typedef | SPOSet | |
| SPOSet(const std::string &my_name) | SPOSet | |
| storeParamsBeforeRotation() | SPOSet | inlinevirtual |
| Temp | PWOrbitalSet | |
| TensorType typedef | QMCTraits | |
| transformSPOSet() | SPOSet | inlinevirtual |
| TwistAngle | PWOrbitalSet | |
| ValueMatrix typedef | SPOSet | |
| ValueType typedef | QMCTraits | |
| ValueVector typedef | SPOSet | |
| ~PWOrbitalSet() override | PWOrbitalSet | |
| ~SPOSet()=default | SPOSet | virtual |
1.8.14