source/dft/xc_matrix_sparse.h File Reference
The sparse XC matrix evaluator.
More...
#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "realtype.h"
Go to the source code of this file.
Defines |
#define | _XC_MATRIX_SPARSE_H_ 1 |
#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) |
Detailed Description
The sparse XC matrix evaluator.
- Author:
- : Pawel Salek responsible
Define Documentation
#define _XC_MATRIX_SPARSE_H_ 1 |
#define BEGIN_NAMESPACE |
( |
x |
|
) |
namespace x { |
#define END_NAMESPACE |
( |
x |
|
) |
} |
Typedef Documentation
Function Documentation
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 | |
|
) |
| | |
References dft_get_num_threads(), do_output(), XCEvaluatorRestricted::getXC(), LOG_AREA_DFT, LOG_CAT_ERROR, LOG_CAT_INFO, XcData::nThreads, Util::TimeMeter::print(), XcData::xcEvaluator, and xcWorker().
Referenced by calculation_shared(), Vxc_worker::ComputeMatrix(), and get_2e_matrix_and_energy_simple_sparse().