QMCPACK
MultiDiracDeterminant Member List

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

acceptMove(ParticleSet &P, int iat, bool safe_to_delay=false) overrideMultiDiracDeterminantvirtual
acquireResource(ResourceCollection &collection, const RefVectorWithLeader< MultiDiracDeterminant > &wfc_list) constMultiDiracDeterminant
qmcplusplus::WaveFunctionComponent::acquireResource(ResourceCollection &collection, const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) constWaveFunctionComponentinlinevirtual
BufferType typedefWaveFunctionComponent
build_occ_vec(const OffloadVector< int > &data, const size_t nel, const size_t nmo, std::vector< int > &occ_vec)MultiDiracDeterminant
buildOptVariables(std::vector< size_t > &C2node)MultiDiracDeterminant
buildTable_timerMultiDiracDeterminant
buildTableMatrix_calculateGradRatios(int ref, const OffloadMatrix< ValueType > &psiinv, const OffloadMatrix< ValueType > &psi, const OffloadVector< int > &data, const VectorSoaContainer< int, 2, OffloadPinnedAllocator< int >> &pairs, const OffloadVector< RealType > &sign, const ValueType &det0_grad, OffloadMatrix< ValueType > &table_matrix, int dx, int iat, Matrix< GradType > &grads)MultiDiracDeterminantprivate
buildTableMatrix_calculateRatios(int ref, const OffloadMatrix< ValueType > &psiinv, const OffloadMatrix< ValueType > &psi, const OffloadVector< int > &data, const VectorSoaContainer< int, 2, OffloadPinnedAllocator< int >> &pairs, const OffloadVector< RealType > &sign, OffloadMatrix< ValueType > &table_matrix, OffloadVector< ValueType > &ratios)MultiDiracDeterminantprivate
buildTableMatrix_calculateRatios_impl(int ref, ValueType det0, ValueType *restrict ratios, const OffloadMatrix< ValueType > &psiinv, const OffloadMatrix< ValueType > &psi, OffloadMatrix< ValueType > &table_matrix, const OffloadVector< int > &data, const VectorSoaContainer< int, 2, OffloadPinnedAllocator< int >> &pairs, const OffloadVector< RealType > &sign)MultiDiracDeterminantprivate
buildTableMatrix_calculateRatiosValueMatrixOneParticle(int ref, const OffloadMatrix< ValueType > &psiinv, const OffloadMatrix< ValueType > &psi, const OffloadVector< int > &data, const VectorSoaContainer< int, 2, OffloadPinnedAllocator< int >> &pairs, const OffloadVector< RealType > &sign, OffloadMatrix< ValueType > &table_matrix, int iat, Matrix< ValueType > &ratios)MultiDiracDeterminantprivate
Bytes_in_WFBufferWaveFunctionComponent
calculateGradRatios_timerMultiDiracDeterminant
calculateRatios_timerMultiDiracDeterminant
checkOutVariables(const opt_variables_type &active) overrideMultiDiracDeterminantinlinevirtual
checkSanity() constWaveFunctionComponentinlinevirtual
ciConfigListMultiDiracDeterminantprivate
clonePhi() constMultiDiracDeterminant
completeUpdates()WaveFunctionComponentinlinevirtual
ComplexType typedefQMCTraits
copyFromBuffer(ParticleSet &P, WFBufferType &buf) overrideMultiDiracDeterminantvirtual
createDetData(const int ref_det_id, const std::vector< ci_configuration2 > &configlist_unsorted, const std::vector< size_t > &C2nodes_unsorted, std::vector< size_t > &C2nodes_sorted)MultiDiracDeterminant
createResource(ResourceCollection &collection) const overrideMultiDiracDeterminantvirtual
curRatioMultiDiracDeterminantprivate
d2psiMMultiDiracDeterminantprivate
d2psiVMultiDiracDeterminantprivate
det_calculator_MultiDiracDeterminantprivate
detDataMultiDiracDeterminantprivate
DetSignsMultiDiracDeterminantprivate
DIM enum valueQMCTraits
DIM_VGL enum valueQMCTraits
dpsiMMultiDiracDeterminantprivate
dpsiMinvMultiDiracDeterminantprivate
dpsiVMultiDiracDeterminantprivate
dspin_psiMMultiDiracDeterminantprivate
dspin_psiVMultiDiracDeterminantprivate
evalGrad(ParticleSet &P, int iat) overrideMultiDiracDeterminantinlinevirtual
evalGradSource(ParticleSet &P, ParticleSet &source, int iat)WaveFunctionComponentinlinevirtual
evalGradSource(ParticleSet &P, ParticleSet &source, int iat, TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &grad_grad, TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &lapl_grad)WaveFunctionComponentinlinevirtual
evalGradWithSpin(ParticleSet &P, int iat, ComplexType &spingrad)WaveFunctionComponentinlinevirtual
evalOrbValue_timerMultiDiracDeterminant
evalOrbVGL_timerMultiDiracDeterminant
evaluate(const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L)MultiDiracDeterminantinline
evaluateDerivatives(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi) overrideMultiDiracDeterminantinline
evaluateDerivatives(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const MultiDiracDeterminant &pseudo_dn, const ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn)MultiDiracDeterminant
qmcplusplus::WaveFunctionComponent::evaluateDerivatives(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)=0WaveFunctionComponentpure virtual
evaluateDerivativesWF(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, const MultiDiracDeterminant &pseudo_dn, const PsiValue &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn)MultiDiracDeterminant
qmcplusplus::WaveFunctionComponent::evaluateDerivativesWF(ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi)WaveFunctionComponentvirtual
evaluateDerivRatios(const VirtualParticleSet &VP, const opt_variables_type &optvars, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios)WaveFunctionComponentvirtual
evaluateDetsAndGradsForPtclMove(const ParticleSet &P, int iat)MultiDiracDeterminant
evaluateDetsAndGradsForPtclMove_timerMultiDiracDeterminant
evaluateDetsAndGradsForPtclMoveWithSpin(const ParticleSet &P, int iat)MultiDiracDeterminant
evaluateDetsForPtclMove(const ParticleSet &P, int iat, int refPtcl=-1)MultiDiracDeterminant
evaluateDetsForPtclMove_timerMultiDiracDeterminant
evaluateForWalkerMove(const ParticleSet &P, bool fromScratch=true)MultiDiracDeterminant
evaluateForWalkerMoveWithSpin(const ParticleSet &P, bool fromScratch=true)MultiDiracDeterminant
evaluateGL(const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L, bool fromscratch)WaveFunctionComponentvirtual
evaluateGradDerivatives(const ParticleSet::ParticleGradient &G_in, std::vector< ValueType > &dgradlogpsi)WaveFunctionComponentinlinevirtual
evaluateGrads(ParticleSet &P, int iat)MultiDiracDeterminant
evaluateGrads_timerMultiDiracDeterminant
evaluateGradsWithSpin(ParticleSet &P, int iat)MultiDiracDeterminant
evaluateHessian(ParticleSet &P, HessVector &grad_grad_psi_all)WaveFunctionComponentinlinevirtual
evaluateLog(const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) overrideMultiDiracDeterminantinlinevirtual
evaluateRatios(const VirtualParticleSet &VP, std::vector< ValueType > &ratios)WaveFunctionComponentvirtual
evaluateRatiosAlltoOne(ParticleSet &P, std::vector< ValueType > &ratios)WaveFunctionComponentvirtual
evaluateSpinorRatios(const VirtualParticleSet &VP, const std::pair< ValueVector, ValueVector > &spinor_multiplier, std::vector< ValueType > &ratios)WaveFunctionComponentvirtual
evalWalker_timerMultiDiracDeterminant
extractOptimizableObjectRefs(UniqueOptObjRefs &opt_obj_refs) finalMultiDiracDeterminantinlinevirtual
finalizeOptimization()WaveFunctionComponentinlinevirtual
FirstAddressOfdpsiMMultiDiracDeterminantprivate
FirstAddressOfGradsMultiDiracDeterminantprivate
FirstIndexMultiDiracDeterminantprivate
FullPrecRealType typedefQMCTraits
FullPrecValueType typedefQMCTraits
get_log_value() constWaveFunctionComponentinline
getClassName() const overrideMultiDiracDeterminantinlinevirtual
getFirstIndex() constMultiDiracDeterminantinline
getGrads() constMultiDiracDeterminantinline
getLapls() constMultiDiracDeterminantinline
getLogValueRefDet() constMultiDiracDeterminantinline
getName() constWaveFunctionComponentinline
getNewGrads() constMultiDiracDeterminantinline
getNewLapls() constMultiDiracDeterminantinline
getNewRatiosToRefDet() constMultiDiracDeterminantinline
getNewSpinGrads() constMultiDiracDeterminantinline
getNumDets() constMultiDiracDeterminantinline
getNumPtcls() constMultiDiracDeterminantinline
getPhi()MultiDiracDeterminantinline
getRatiosToRefDet() constMultiDiracDeterminantinline
getRefDetRatio() constMultiDiracDeterminantinline
getSpinGrads() constMultiDiracDeterminantinline
getValue() constWaveFunctionComponentinline
GradMatrix typedefWaveFunctionComponent
gradsMultiDiracDeterminantprivate
GradType typedefQMCTraits
HessType typedefWaveFunctionComponent
HessVector typedefWaveFunctionComponent
IndexType typedefQMCTraits
inverse_timerMultiDiracDeterminant
is_spinor_MultiDiracDeterminantprivate
isFermionic() const finalMultiDiracDeterminantinlinevirtual
isMultiDet() constWaveFunctionComponentinlinevirtual
isOptimizable() const finalMultiDiracDeterminantinlinevirtual
KECorrection()WaveFunctionComponentvirtual
laplsMultiDiracDeterminantprivate
LastAddressOfdpsiMMultiDiracDeterminantprivate
LastAddressOfGradsMultiDiracDeterminantprivate
LastIndexMultiDiracDeterminantprivate
log_value_WaveFunctionComponentprotected
log_value_ref_det_MultiDiracDeterminantprivate
LogValue typedefWaveFunctionComponent
lookup_tblMultiDiracDeterminant
makeClone(ParticleSet &tqp) const overrideMultiDiracDeterminantvirtual
MaxSmallDetMultiDiracDeterminantprivatestatic
MultiDiracDeterminant(std::unique_ptr< SPOSet > &&spos, bool spinor, int first, int nel)MultiDiracDeterminant
MultiDiracDeterminant(const MultiDiracDeterminant &s)MultiDiracDeterminant
mw_accept_rejectMove(const RefVectorWithLeader< MultiDiracDeterminant > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted)MultiDiracDeterminantstatic
qmcplusplus::WaveFunctionComponent::mw_accept_rejectMove(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool safe_to_delay=false) constWaveFunctionComponentvirtual
mw_buildTableMatrix_calculateGradRatios(MultiDiracDetMultiWalkerResource &mw_res, int ref, int iat, int dx, int getNumDets, const OffloadVector< ValueType > &det0_grad_list, const RefVector< OffloadMatrix< ValueType >> &psiinv_list, const RefVector< OffloadMatrix< ValueType >> &psi_list, const OffloadVector< int > &data, const VectorSoaContainer< int, 2, OffloadPinnedAllocator< int >> &pairs, const OffloadVector< RealType > &sign, const RefVector< OffloadVector< ValueType >> &WorkSpace_list, const RefVector< OffloadMatrix< ValueType >> &table_matrix_list, UnpinnedOffloadMatrix< ValueType > &mw_grads)MultiDiracDeterminantprivate
mw_buildTableMatrix_calculateRatios(MultiDiracDetMultiWalkerResource &mw_res, int ref, const OffloadVector< ValueType > &det0_list, const RefVector< OffloadMatrix< ValueType >> &psiinv_list, const RefVector< OffloadMatrix< ValueType >> &psi_list, const OffloadVector< int > &data, const VectorSoaContainer< int, 2, OffloadPinnedAllocator< int >> &pairs, const OffloadVector< RealType > &sign, const RefVector< OffloadMatrix< ValueType >> &table_matrix_list, const RefVector< OffloadVector< ValueType >> &ratios_list)MultiDiracDeterminantprivate
mw_buildTableMatrix_calculateRatios_impl(MultiDiracDetMultiWalkerResource &mw_res, int ref, const OffloadVector< ValueType > &det0_list, const RefVector< OffloadMatrix< ValueType >> &psiinv_list, const RefVector< OffloadMatrix< ValueType >> &psi_list, const OffloadVector< int > &data, const VectorSoaContainer< int, 2, OffloadPinnedAllocator< int >> &pairs, const OffloadVector< RealType > &sign, const RefVector< OffloadMatrix< ValueType >> &table_matrix_list, const RefVector< OffloadVector< ValueType >> &ratios_list)MultiDiracDeterminantprivate
mw_calcRatio(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios) constWaveFunctionComponentvirtual
mw_completeUpdates(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) constWaveFunctionComponentvirtual
mw_evalGrad(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const int iat, TWFGrads< CT > &grads_now) constWaveFunctionComponent
mw_evalGrad(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now) constWaveFunctionComponentvirtual
mw_evalGradWithSpin(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now, std::vector< ComplexType > &spingrad_now) constWaveFunctionComponentvirtual
mw_evaluateDetsAndGradsForPtclMove(const RefVectorWithLeader< MultiDiracDeterminant > &det_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, UnpinnedOffloadMatrix< ValueType > &mw_grads)MultiDiracDeterminantstatic
mw_evaluateDetsForPtclMove(const RefVectorWithLeader< MultiDiracDeterminant > &det_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat)MultiDiracDeterminantstatic
mw_evaluateGL(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list, bool fromscratch) constWaveFunctionComponentvirtual
mw_evaluateGrads(const RefVectorWithLeader< MultiDiracDeterminant > &det_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, UnpinnedOffloadMatrix< ValueType > &mw_grads)MultiDiracDeterminantstatic
mw_evaluateLog(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list) constWaveFunctionComponentvirtual
mw_evaluateRatios(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, std::vector< std::vector< ValueType >> &ratios) constWaveFunctionComponentvirtual
mw_InverseUpdateByColumn(MultiDiracDetMultiWalkerResource &mw_res, const int working_index, const OffloadVector< ValueType > &curRatio_list, const OffloadVector< ValueType *> &psiV_deviceptr_list, const OffloadVector< ValueType *> &psiMinv_deviceptr_list, const size_t psiMinv_rows) constMultiDiracDeterminantprivate
mw_prepareGroup(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int ig) constWaveFunctionComponentvirtual
mw_ratioGrad(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CT > &grad_new) constWaveFunctionComponent
mw_ratioGrad(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new) constWaveFunctionComponentvirtual
mw_ratioGradWithSpin(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new, std::vector< ComplexType > &spingrad_new) constWaveFunctionComponentvirtual
mw_recompute(const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< bool > &recompute) constWaveFunctionComponentvirtual
mw_res_handle_MultiDiracDeterminantprivate
mw_updateRatios(const size_t det_offset, const size_t data_offset, const OffloadVector< int > &data, const OffloadVector< RealType > &sign, const OffloadVector< ValueType *> &table_matrix_deviceptr_list, const size_t num_table_matrix_cols, const OffloadVector< ValueType *> &ratios_deviceptr_list) constMultiDiracDeterminantprivate
mw_updateRatios_det0(const OffloadVector< ValueType > &det0_list, const OffloadVector< ValueType *> &ratios_deviceptr_list) constMultiDiracDeterminantprivate
mw_updateRatios_generic(const int ext_level, const size_t det_offset, const size_t data_offset, SmallMatrixDetCalculator< ValueType > &det_calculator, const OffloadVector< int > &data, const OffloadVector< RealType > &sign, const RefVector< OffloadMatrix< ValueType >> &table_matrix_list, const RefVector< OffloadVector< ValueType >> &ratios_list) constMultiDiracDeterminantprivate
my_name_WaveFunctionComponentprotected
myVarsMultiDiracDeterminant
ndets_per_excitation_level_MultiDiracDeterminantprivate
new_gradsMultiDiracDeterminantprivate
new_laplsMultiDiracDeterminantprivate
new_ratios_to_ref_MultiDiracDeterminantprivate
new_spingradsMultiDiracDeterminantprivate
NumOrbitalsMultiDiracDeterminantprivate
NumPtclsMultiDiracDeterminantprivate
offload_timerMultiDiracDeterminant
OffloadMatrix typedefMultiDiracDeterminant
OffloadVector typedefMultiDiracDeterminant
operator=(const MultiDiracDeterminant &s)=deleteMultiDiracDeterminant
ORB_ALLWALKER enum valueWaveFunctionComponent
ORB_PBYP_ALL enum valueWaveFunctionComponent
ORB_PBYP_PARTIAL enum valueWaveFunctionComponent
ORB_PBYP_RATIO enum valueWaveFunctionComponent
ORB_WALKER enum valueWaveFunctionComponent
PhiMultiDiracDeterminantprivate
PivotMultiDiracDeterminantprivate
PosType typedefQMCTraits
prepareGroup(ParticleSet &P, int ig)WaveFunctionComponentinlinevirtual
PropertySetType typedefQMCTraits
psiMMultiDiracDeterminantprivate
psiMinvMultiDiracDeterminantprivate
psiMinv_tempMultiDiracDeterminantprivate
psiVMultiDiracDeterminantprivate
psiV_tempMultiDiracDeterminantprivate
PsiValue typedefWaveFunctionComponent
PtclGrpIndexes typedefQMCTraits
QTBase typedefQMCTraits
QTFull typedefQMCTraits
ratio(ParticleSet &P, int iat) overrideMultiDiracDeterminantinlinevirtual
ratioGrad(ParticleSet &P, int iat, GradType &grad_iat) overrideMultiDiracDeterminantinlinevirtual
ratioGradWithSpin(ParticleSet &P, int iat, GradType &grad_iat, ComplexType &spingrad_iat)WaveFunctionComponentinlinevirtual
ratios_to_ref_MultiDiracDeterminantprivate
RealMatrix_t typedefWaveFunctionComponent
RealType typedefQMCTraits
recompute(const ParticleSet &P)WaveFunctionComponentvirtual
refdet_occupMultiDiracDeterminantprivate
ReferenceDeterminantMultiDiracDeterminantprivatestatic
registerData(ParticleSet &P, WFBufferType &buf) overrideMultiDiracDeterminantvirtual
registerTWFFastDerivWrapper(const ParticleSet &P, TWFFastDerivWrapper &twf) constWaveFunctionComponentvirtual
releaseResource(ResourceCollection &collection, const RefVectorWithLeader< MultiDiracDeterminant > &wfc_list) constMultiDiracDeterminant
qmcplusplus::WaveFunctionComponent::releaseResource(ResourceCollection &collection, const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) constWaveFunctionComponentinlinevirtual
resize()MultiDiracDeterminantprivate
restore(int iat) overrideMultiDiracDeterminantvirtual
spingradsMultiDiracDeterminantprivate
table2ratios_timerMultiDiracDeterminant
table_matrixMultiDiracDeterminantprivate
TensorType typedefQMCTraits
TpsiMMultiDiracDeterminantprivate
transferD2H_timerMultiDiracDeterminant
transferH2D_timerMultiDiracDeterminant
uniquePairsMultiDiracDeterminantprivate
UnpinnedOffloadMatrix typedefMultiDiracDeterminant
UnpinnedOffloadVector typedefMultiDiracDeterminant
updateBuffer(ParticleSet &P, WFBufferType &buf, bool fromscratch=false) overrideMultiDiracDeterminantvirtual
updateInverse_timerMultiDiracDeterminant
UpdateModeWaveFunctionComponent
updateRatios_timerMultiDiracDeterminant
ValueMatrix typedefMultiDiracDeterminant
ValueType typedefQMCTraits
ValueVector typedefMultiDiracDeterminant
Walker_t typedefWaveFunctionComponent
WaveFunctionComponent(const std::string &obj_name="")WaveFunctionComponent
WFBufferType typedefWaveFunctionComponent
WorkSpaceMultiDiracDeterminantprivate
workV1MultiDiracDeterminantprivate
workV2MultiDiracDeterminantprivate
~MultiDiracDeterminant() overrideMultiDiracDeterminant
~WaveFunctionComponent()WaveFunctionComponentvirtual