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 |
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 |
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symmMatrix & |
D_, |
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const IntegralInfo & |
integralInfo_, |
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const BasisInfoStruct & |
basisInfo_, |
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const Molecule & |
molecule_, |
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const Dft::GridParams & |
gridParams_, |
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int |
noOfElectrons_, |
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const triangMatrix & |
invCholFactor_, |
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bool |
doInvCholFactorTransformation_, |
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mat::SizesAndBlocks const & |
matrix_size_block_info_, |
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std::vector< int > const & |
permutationHML_, |
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std::vector< int > const & |
inversePermutationHML_ |
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Member Function Documentation
References gridParams, Dft::GridParams::hicuParams, mat::MatrixBase::resetSizesAndBlocks(), matrix_size_block_info, grid_free_files(), getXC_mt(), basisInfo, integralInfo, molecule, noOfElectrons, D, permutationHML, do_output(), LOG_CAT_INFO, LOG_AREA_SCF, doInvCholFactorTransformation, mat::transpose(), and invCholFactor.
Member Data Documentation
The documentation for this class was generated from the following file: