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QMCPACK
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QMCPACK
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This is the complete list of members for RotatedSPOs, including all inherited members.
| acquireResource(ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const override | RotatedSPOs | virtual |
| apply_rotation(const std::vector< ValueType > ¶m, bool use_stored_copy) | RotatedSPOs | |
| apply_rotation_timer_ | RotatedSPOs | private |
| applyDeltaRotation(const std::vector< ValueType > &delta_param, const std::vector< ValueType > &old_param, std::vector< ValueType > &new_param) | RotatedSPOs | |
| applyFullRotation(const std::vector< ValueType > &full_param, bool use_stored_copy) | RotatedSPOs | |
| applyRotation(const ValueMatrix &rot_mat, bool use_stored_copy=false) | SPOSet | virtual |
| applyRotationHistory() | RotatedSPOs | |
| basic_report(const std::string &pad="") const | SPOSet | |
| Bbar | RotatedSPOs | |
| buildOptVariables(size_t nel) | RotatedSPOs | |
| buildOptVariables(const RotationIndices &rotations, const RotationIndices &full_rotations) | RotatedSPOs | |
| checkInVariablesExclusive(opt_variables_type &active) override | RotatedSPOs | inlinevirtual |
| checkObject() const override | RotatedSPOs | inlinevirtual |
| checkOutVariables(const opt_variables_type &active) override | RotatedSPOs | inlinevirtual |
| ComplexType typedef | QMCTraits | |
| constructAntiSymmetricMatrix(const RotationIndices &rot_indices, const std::vector< ValueType > ¶m, ValueMatrix &rot_mat) | RotatedSPOs | static |
| constructDeltaRotation(const std::vector< ValueType > &delta_param, const std::vector< ValueType > &old_param, const RotationIndices &act_rot_inds, const RotationIndices &full_rot_inds, std::vector< ValueType > &new_param, ValueMatrix &new_rot_mat) | RotatedSPOs | static |
| createResource(ResourceCollection &collection) const override | RotatedSPOs | virtual |
| createRotationIndices(int nel, int nmo, RotationIndices &rot_indices) | RotatedSPOs | static |
| createRotationIndicesFull(int nel, int nmo, RotationIndices &rot_indices) | RotatedSPOs | static |
| d2psiM_all | RotatedSPOs | |
| DIM enum value | QMCTraits | |
| DIM_VGL enum value | QMCTraits | |
| dpsiM_all | RotatedSPOs | |
| evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) override | RotatedSPOs | inlinevirtual |
| evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet) override | RotatedSPOs | inlinevirtual |
| evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet, GGGMatrix &grad_grad_grad_logdet) override | RotatedSPOs | inlinevirtual |
| 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 &dspin_psi) override | RotatedSPOs | inlinevirtual |
| evaluateDerivatives(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const int &FirstIndex, const int &LastIndex) override | RotatedSPOs | 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) override | RotatedSPOs | virtual |
| evaluateDerivativesWF(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, int FirstIndex, int LastIndex) override | RotatedSPOs | 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) override | RotatedSPOs | 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) override | RotatedSPOs | virtual |
| evaluateDetRatios(const VirtualParticleSet &VP, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios) override | RotatedSPOs | inlinevirtual |
| 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 &grad_phi) override | RotatedSPOs | inlinevirtual |
| 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) override | RotatedSPOs | inlinevirtual |
| 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 | RotatedSPOs | inlinevirtual |
| evaluateVGH(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi) override | RotatedSPOs | inlinevirtual |
| evaluateVGHGH(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi, GGGVector &grad_grad_grad_psi) override | RotatedSPOs | inlinevirtual |
| evaluateVGL(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) override | RotatedSPOs | inlinevirtual |
| evaluateVGL_spin(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi, ValueVector &dspin_psi) override | RotatedSPOs | inlinevirtual |
| exponentiate_antisym_matrix(ValueMatrix &mat) | RotatedSPOs | static |
| extractOptimizableObjectRefs(UniqueOptObjRefs &opt_obj_refs) override | RotatedSPOs | inlinevirtual |
| extractParamsFromAntiSymmetricMatrix(const RotationIndices &rot_indices, const ValueMatrix &rot_mat, std::vector< ValueType > ¶m) | RotatedSPOs | static |
| extractPhiRefList(const RefVectorWithLeader< SPOSet > &spo_list) | RotatedSPOs | privatestatic |
| finalizeConstruction() | SPOSet | inlinevirtual |
| FullPrecRealType typedef | QMCTraits | |
| FullPrecValueType typedef | QMCTraits | |
| get_k(int orb) | SPOSet | inlinevirtual |
| getClassName() const override | RotatedSPOs | inlinevirtual |
| qmcplusplus::getName() const | SPOSet | inline |
| qmcplusplus::OptimizableObject::getName() const | OptimizableObject | inline |
| getOrbitalSetSize() const | SPOSet | inline |
| GGGMatrix typedef | SPOSet | |
| GGGVector typedef | SPOSet | |
| GradMatrix typedef | SPOSet | |
| GradType typedef | QMCTraits | |
| GradVector typedef | SPOSet | |
| hasIonDerivs() const override | RotatedSPOs | inlinevirtual |
| HessMatrix typedef | SPOSet | |
| HessVector typedef | SPOSet | |
| history_params_ | RotatedSPOs | private |
| IndexType typedef | QMCTraits | |
| isOMPoffload() const override | RotatedSPOs | inlinevirtual |
| isOptimizable() const override | RotatedSPOs | inlinevirtual |
| isOptimized() const | OptimizableObject | inline |
| isRotationSupported() const | SPOSet | inlinevirtual |
| log_antisym_matrix(const ValueMatrix &mat, ValueMatrix &output) | RotatedSPOs | static |
| m_act_rot_inds_ | RotatedSPOs | |
| m_full_rot_inds_ | RotatedSPOs | |
| makeClone() const override | RotatedSPOs | 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 override | RotatedSPOs | 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 override | RotatedSPOs | virtual |
| mw_evaluateValue(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list) const override | RotatedSPOs | 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 override | RotatedSPOs | 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 override | RotatedSPOs | 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 override | RotatedSPOs | 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 override | RotatedSPOs | virtual |
| my_name_ | SPOSet | protected |
| myG_J | RotatedSPOs | |
| myG_temp | RotatedSPOs | |
| myL_J | RotatedSPOs | |
| myL_temp | RotatedSPOs | |
| myVars | SPOSet | protected |
| myVarsFull_ | RotatedSPOs | private |
| nel_major_ | RotatedSPOs | |
| OffloadMatrix typedef | SPOSet | |
| OffloadMWVArray typedef | SPOSet | |
| OffloadMWVGLArray typedef | SPOSet | |
| OptimizableObject(const std::string &name) | OptimizableObject | inline |
| OrbitalSetSize | SPOSet | protected |
| params_ | RotatedSPOs | private |
| params_supplied_ | RotatedSPOs | private |
| Phi_ | RotatedSPOs | |
| PosType typedef | QMCTraits | |
| PropertySetType typedef | QMCTraits | |
| psiM_all | RotatedSPOs | |
| psiM_inv | RotatedSPOs | |
| PtclGrpIndexes typedef | QMCTraits | |
| QTBase typedef | QMCTraits | |
| QTFull typedef | QMCTraits | |
| readVariationalParameters(hdf_archive &hin) override | RotatedSPOs | virtual |
| RealType typedef | QMCTraits | |
| releaseResource(ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const override | RotatedSPOs | virtual |
| report(const std::string &pad="") const | SPOSet | inlinevirtual |
| reportStatus(std::ostream &os) | OptimizableObject | inlinevirtual |
| resetParametersExclusive(const opt_variables_type &active) override | RotatedSPOs | virtual |
| RotatedSPOs(const std::string &my_name, std::unique_ptr< SPOSet > &&spos) | RotatedSPOs | |
| RotationIndices typedef | RotatedSPOs | |
| set_use_global_rotation(bool use_global_rotation) | RotatedSPOs | inline |
| setOptimization(bool state) | OptimizableObject | inline |
| setOrbitalSetSize(int norbs) override | RotatedSPOs | inlinevirtual |
| setRotationParameters(const std::vector< RealType > ¶m_list) | RotatedSPOs | |
| size() const | SPOSet | inline |
| SPOMap typedef | SPOSet | |
| SPOSet(const std::string &my_name) | SPOSet | |
| storeParamsBeforeRotation() | SPOSet | inlinevirtual |
| table_method_eval(Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const ParticleSet::ParticleLaplacian &myL_J, const ParticleSet::ParticleGradient &myG_J, const size_t nel, const size_t nmo, const ValueType &psiCurrent, const std::vector< RealType > &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) | RotatedSPOs | |
| table_method_evalWF(Vector< ValueType > &dlogpsi, const size_t nel, const size_t nmo, const ValueType &psiCurrent, const std::vector< RealType > &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) | RotatedSPOs | |
| TensorType typedef | QMCTraits | |
| testing::getHistoryParams(RotatedSPOs &rot) | RotatedSPOs | friend |
| testing::getMyVarsFull(RotatedSPOs &rot) | RotatedSPOs | friend |
| transformSPOSet() | SPOSet | inlinevirtual |
| use_global_rot_ | RotatedSPOs | private |
| ValueMatrix typedef | SPOSet | |
| ValueType typedef | QMCTraits | |
| ValueVector typedef | SPOSet | |
| writeVariationalParameters(hdf_archive &hout) override | RotatedSPOs | virtual |
| ~RotatedSPOs() override | RotatedSPOs | |
| ~SPOSet()=default | SPOSet | virtual |
1.8.14