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Defines |
#define | BEGIN_NAMESPACE(x) namespace x { |
#define | END_NAMESPACE(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) |
Define Documentation
#define BEGIN_NAMESPACE |
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namespace x { |
#define END_NAMESPACE |
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Typedef Documentation
Function Documentation
real getUXC_mt |
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const BasisInfoStruct & |
bis, |
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const IntegralInfo & |
integralInfo, |
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const Molecule & |
mol, |
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const Dft::GridParams & |
gss, |
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int |
nElectrons, |
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const symmMatrix & |
densA, |
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const symmMatrix & |
densB, |
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symmMatrix & |
xcA, |
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symmMatrix & |
xcB, |
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real * |
xcEnergy, |
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std::vector< int > const & |
permutationHML |
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real getUXC_seq |
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const BasisInfoStruct & |
bis, |
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const IntegralInfo & |
integralInfo, |
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const Molecule & |
mol, |
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const Dft::GridParams & |
gss, |
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int |
nElectrons, |
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const symmMatrix & |
densA, |
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const symmMatrix & |
densB, |
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symmMatrix & |
xcA, |
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symmMatrix & |
xcB, |
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real * |
xcEnergy, |
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std::vector< int > const & |
permutationHML |
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References XcData::nThreads, dft_get_num_threads(), XcData::xcEvaluator, XCEvaluatorRestricted::getXC(), XcData::nElectrons, XcData::xcm, xcWorker(), do_output(), LOG_CAT_ERROR, LOG_AREA_DFT, and LOG_CAT_INFO.
Referenced by Vxc_worker::ComputeMatrix(), get_2e_matrix_and_energy_simple_sparse(), and calculation_shared().