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);
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
ergo_real real
Definition test.cc:46
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
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
#define EXTERN_C
Definition lin_trans.h:43
Definition basisinfo.h:112
A structure describing the grid settings.
Definition grid_params.h:59