ergo
xc_matrix.h File Reference

contains the interface of xc_matrix.cc More...

#include "grid_reader.h"

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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

Function Documentation

◆ dft_get_uxc_mt()

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 )

◆ dft_get_xc_mt()

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 )