32 #if !defined(_XC_MATRIX_H_) 33 #define _XC_MATRIX_H_ 1 const real * dmatb
Definition: xc_matrix.cc:520
const Dft::GridParams * gss
Definition: xc_matrix.cc:523
A structure describing the grid settings.
Definition: grid_params.h:59
Grid Generator interface.
const real * dmata
Definition: xc_matrix.cc:520
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)
int nElectrons
Definition: xc_matrix.cc:526
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
real edfty
Definition: xc_matrix.cc:525
const BasisInfoStruct * bis
Definition: xc_matrix.cc:521
ergo_real real
Definition: test.cc:46
const Molecule * mol
Definition: xc_matrix.cc:522
Definition: basisinfo.h:112
real * xca
Definition: xc_matrix.cc:524
real * xcb
Definition: xc_matrix.cc:524
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)
#define EXTERN_C
Definition: dft.h:45