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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.

Macros

#define BEGIN_NAMESPACE(x)
 
#define END_NAMESPACE(x)
 

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

Macro Definition Documentation

◆ BEGIN_NAMESPACE

#define BEGIN_NAMESPACE ( x)
Value:
namespace x {

◆ END_NAMESPACE

#define END_NAMESPACE ( x)
Value:
} /* x */

Function Documentation

◆ getUXC_mt()

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 )

◆ getUXC_seq()

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 )

◆ getXC_mt()

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 )

◆ getXC_seq()

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 )