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Public Member Functions | Private Attributes | List of all members
Vxc_worker Class Reference

Public Member Functions

 Vxc_worker (symmMatrix &D_, const IntegralInfo &integralInfo_, const BasisInfoStruct &basisInfo_, const Molecule &molecule_, const Dft::GridParams &gridParams_, int noOfElectrons_, const triangMatrix &invCholFactor_, bool doInvCholFactorTransformation_, mat::SizesAndBlocks const &matrix_size_block_info_, std::vector< int > const &permutationHML_, std::vector< int > const &inversePermutationHML_)
 
void ComputeMatrix (ergo_real param, symmMatrix &result) const
 

Private Attributes

symmMatrix & D
 
const IntegralInfo & integralInfo
 
const BasisInfoStruct & basisInfo
 
const Molecule & molecule
 
const Dft::GridParams & gridParams
 
int noOfElectrons
 
const triangMatrix & invCholFactor
 
bool doInvCholFactorTransformation
 
mat::SizesAndBlocks const & matrix_size_block_info
 
std::vector< int > const & permutationHML
 
std::vector< int > const & inversePermutationHML
 

Constructor & Destructor Documentation

Vxc_worker::Vxc_worker ( symmMatrix &  D_,
const IntegralInfo &  integralInfo_,
const BasisInfoStruct &  basisInfo_,
const Molecule &  molecule_,
const Dft::GridParams &  gridParams_,
int  noOfElectrons_,
const triangMatrix &  invCholFactor_,
bool  doInvCholFactorTransformation_,
mat::SizesAndBlocks const &  matrix_size_block_info_,
std::vector< int > const &  permutationHML_,
std::vector< int > const &  inversePermutationHML_ 
)
inline

References Jworker::ComputeMatrix().

Member Function Documentation

void Vxc_worker::ComputeMatrix ( ergo_real  param,
symmMatrix &  result 
) const

References Jworker::basisInfo, Jworker::D, do_output(), Jworker::doInvCholFactorTransformation, getXC_mt(), grid_free_files(), Dft::GridParams::hicuParams, Jworker::integralInfo, Jworker::invCholFactor, LOG_AREA_SCF, LOG_CAT_INFO, Dft::HiCuGridParams::maxError, Jworker::permutationHML, mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), and mat::transpose().

Member Data Documentation

const BasisInfoStruct& Vxc_worker::basisInfo
private
symmMatrix& Vxc_worker::D
private
bool Vxc_worker::doInvCholFactorTransformation
private
const Dft::GridParams& Vxc_worker::gridParams
private
const IntegralInfo& Vxc_worker::integralInfo
private
const triangMatrix& Vxc_worker::invCholFactor
private
std::vector<int> const& Vxc_worker::inversePermutationHML
private
mat::SizesAndBlocks const& Vxc_worker::matrix_size_block_info
private
const Molecule& Vxc_worker::molecule
private
int Vxc_worker::noOfElectrons
private
std::vector<int> const& Vxc_worker::permutationHML
private
The documentation for this class was generated from the following file: