ergo
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)   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)
 

Detailed Description

The sparse XC matrix evaluator.

Author
: Pawel Salek responsible

Macro Definition Documentation

◆ BEGIN_NAMESPACE

#define BEGIN_NAMESPACE (   x)    namespace x {

◆ END_NAMESPACE

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

Typedef Documentation

◆ real

typedef ergo_real real

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 
)