xc_matrix.h File Reference

contains the interface of xc_matrix.cc More...

#include "grid_reader.h"

Go to the source code of this file.

Defines

#define _XC_MATRIX_H_   1

Functions

EXTERN_C real dft_get_xc_mt (int nElectrons, const real *dmat, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *ksm, real *edfty)
EXTERN_C real dft_get_uxc_mt (int nElectrons, const real *dmata, const real *dmatb, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *xca, real *xcb, real *edfty)


Detailed Description

contains the interface of xc_matrix.cc


Define Documentation

#define _XC_MATRIX_H_   1


Function Documentation

EXTERN_C real dft_get_uxc_mt ( int  nElectrons,
const real dmata,
const real dmatb,
const BasisInfoStruct bis,
const Molecule mol,
const Dft::GridParams gss,
real xca,
real xcb,
real edfty 
)

EXTERN_C real dft_get_xc_mt ( int  nElectrons,
const real dmat,
const BasisInfoStruct bis,
const Molecule mol,
const Dft::GridParams gss,
real ksm,
real edfty 
)


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