#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) |
#define _XC_MATRIX_SPARSE_H_ 1 |
#define BEGIN_NAMESPACE | ( | x | ) | namespace x { |
#define END_NAMESPACE | ( | 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 | |||
) |
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 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 | |||
) |