ergo
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

symmMatrixD
 
const IntegralInfointegralInfo
 
const BasisInfoStructbasisInfo
 
const Moleculemolecule
 
const Dft::GridParamsgridParams
 
int noOfElectrons
 
const triangMatrixinvCholFactor
 
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::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

Member Function Documentation

◆ ComputeMatrix()

Member Data Documentation

◆ basisInfo

const BasisInfoStruct& Vxc_worker::basisInfo
private

Referenced by ComputeMatrix().

◆ D

symmMatrix& Vxc_worker::D
private

Referenced by ComputeMatrix().

◆ doInvCholFactorTransformation

bool Vxc_worker::doInvCholFactorTransformation
private

Referenced by ComputeMatrix().

◆ gridParams

const Dft::GridParams& Vxc_worker::gridParams
private

Referenced by ComputeMatrix().

◆ integralInfo

const IntegralInfo& Vxc_worker::integralInfo
private

Referenced by ComputeMatrix().

◆ invCholFactor

const triangMatrix& Vxc_worker::invCholFactor
private

Referenced by ComputeMatrix().

◆ inversePermutationHML

std::vector<int> const& Vxc_worker::inversePermutationHML
private

◆ matrix_size_block_info

mat::SizesAndBlocks const& Vxc_worker::matrix_size_block_info
private

Referenced by ComputeMatrix().

◆ molecule

const Molecule& Vxc_worker::molecule
private

Referenced by ComputeMatrix().

◆ noOfElectrons

int Vxc_worker::noOfElectrons
private

Referenced by ComputeMatrix().

◆ permutationHML

std::vector<int> const& Vxc_worker::permutationHML
private

Referenced by ComputeMatrix().


The documentation for this class was generated from the following file: