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