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Defines | |
#define | _LIN_TRANS_H_ 1 |
#define | EXTERN_C |
Functions | |
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 | |
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) |
#define _LIN_TRANS_H_ 1 |
#define EXTERN_C |
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 | |||
) |
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
vec | and the result is stored in | |
trans_vec | - both of which are square matrix A ground state density | |
dens | is required. | |
bis | is the basis set description structure. | |
mol | contains the molecule data (is this strictly needed?) | |
gss | a structure describing the grid settings. | |
nThreads | tells how many threads execute this section (needed for grid). |