ergo
Vxc_worker Class Reference

List of all members.

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 ( 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


Member Data Documentation

const BasisInfoStruct& Vxc_worker::basisInfo
private

Referenced by ComputeMatrix().

symmMatrix& Vxc_worker::D
private

Referenced by ComputeMatrix().

bool Vxc_worker::doInvCholFactorTransformation
private

Referenced by ComputeMatrix().

const Dft::GridParams& Vxc_worker::gridParams
private

Referenced by ComputeMatrix().

const IntegralInfo& Vxc_worker::integralInfo
private

Referenced by ComputeMatrix().

const triangMatrix& Vxc_worker::invCholFactor
private

Referenced by ComputeMatrix().

std::vector<int> const& Vxc_worker::inversePermutationHML
private
mat::SizesAndBlocks const& Vxc_worker::matrix_size_block_info
private

Referenced by ComputeMatrix().

const Molecule& Vxc_worker::molecule
private

Referenced by ComputeMatrix().

int Vxc_worker::noOfElectrons
private

Referenced by ComputeMatrix().

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

Referenced by ComputeMatrix().


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