37 #if !defined(_LIN_TRANS_H_) 38 #define _LIN_TRANS_H_ 1 41 #define EXTERN_C extern "C" 50 const real *vec,
real* trans_vec,
int nThreads);
A structure describing the grid settings.
Definition: grid_params.h:59
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
ergo_real real
Definition: test.cc:46
#define EXTERN_C
Definition: lin_trans.h:43
Definition: basisinfo.h:112
EXTERN_C real dft_lin_respao(const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec, int nThreads)
dft_lin_respao performs the transformation of given transition density
Definition: lin_trans.cc:252
EXTERN_C real dft_lin_resp_mt(const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec)
Definition: lin_trans.cc:344