#include "realtype.h"
Go to the source code of this file.
Functions | |
int | get_F_orbs (int n, const ergo_real *F, const ergo_real *ovl, ergo_real *cmo, ergo_real *eigv) |
get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f. | |
int | get_dens_from_fock_full (int n, int noOfOccupiedOrbs, ergo_real *result_P, const ergo_real *F, const ergo_real *ovl, ergo_real factor, ergo_real electronicTemperature, ergo_real *const lumoVec=0, ergo_real *const homoVec=0) |
int get_dens_from_fock_full | ( | int | n, | |
int | noOfOccupiedOrbs, | |||
ergo_real * | result_P, | |||
const ergo_real * | F, | |||
const ergo_real * | ovl, | |||
ergo_real | factor, | |||
ergo_real | electronicTemperature, | |||
ergo_real *const | lumoVec = 0 , |
|||
ergo_real *const | homoVec = 0 | |||
) |
int get_F_orbs | ( | int | n, | |
const ergo_real * | F, | |||
const ergo_real * | ovl, | |||
ergo_real * | cmo, | |||
ergo_real * | eigv | |||
) |
get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f.