ergo
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The sparse XC matrix evaluator. More...
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Macros | |
#define | BEGIN_NAMESPACE(x) namespace x { |
#define | END_NAMESPACE(x) } /* x */ |
Typedefs | |
typedef ergo_real | real |
Functions | |
real | getXC_seq (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nelectrons, const symmMatrix &dmat, symmMatrix &ksm, real *edfty, std::vector< int > const &permutationHML) |
real | getXC_mt (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &dens, symmMatrix &xcm, real *xcEnergy, std::vector< int > const &permutationHML) |
real | getUXC_seq (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML) |
real | getUXC_mt (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML) |
The sparse XC matrix evaluator.
#define BEGIN_NAMESPACE | ( | x | ) | namespace x { |
#define END_NAMESPACE | ( | x | ) | } /* x */ |
real getUXC_mt | ( | const BasisInfoStruct & | bis, |
const IntegralInfo & | integralInfo, | ||
const Molecule & | mol, | ||
const Dft::GridParams & | gss, | ||
int | nElectrons, | ||
const symmMatrix & | densA, | ||
const symmMatrix & | densB, | ||
symmMatrix & | xcA, | ||
symmMatrix & | xcB, | ||
real * | xcEnergy, | ||
std::vector< int > const & | permutationHML | ||
) |
real getUXC_seq | ( | const BasisInfoStruct & | bis, |
const IntegralInfo & | integralInfo, | ||
const Molecule & | mol, | ||
const Dft::GridParams & | gss, | ||
int | nElectrons, | ||
const symmMatrix & | densA, | ||
const symmMatrix & | densB, | ||
symmMatrix & | xcA, | ||
symmMatrix & | xcB, | ||
real * | xcEnergy, | ||
std::vector< int > const & | permutationHML | ||
) |
Referenced by get_2e_matrices_and_energy_simple_sparse_unrestricted().
real getXC_mt | ( | const BasisInfoStruct & | bis, |
const IntegralInfo & | integralInfo, | ||
const Molecule & | mol, | ||
const Dft::GridParams & | gss, | ||
int | nElectrons, | ||
const symmMatrix & | dens, | ||
symmMatrix & | xcm, | ||
real * | xcEnergy, | ||
std::vector< int > const & | permutationHML | ||
) |
References dft_get_num_threads(), do_output(), XCEvaluatorRestricted::getXC(), LOG_AREA_DFT, LOG_CAT_ERROR, LOG_CAT_INFO, XcData::nElectrons, XcData::nThreads, Util::TimeMeter::print(), XcData::xcEnergy, XcData::xcEvaluator, XcData::xcm, and xcWorker().
Referenced by calculation_shared(), Vxc_worker::ComputeMatrix(), and get_2e_matrix_and_energy_simple_sparse().
real getXC_seq | ( | const BasisInfoStruct & | bis, |
const IntegralInfo & | integralInfo, | ||
const Molecule & | mol, | ||
const Dft::GridParams & | gss, | ||
int | nelectrons, | ||
const symmMatrix & | dmat, | ||
symmMatrix & | ksm, | ||
real * | edfty, | ||
std::vector< int > const & | permutationHML | ||
) |
References XCEvaluatorRestricted::getXC(), XcData::nElectrons, XcData::xcEnergy, and XcData::xcm.