38#ifndef DENSFROMFFULLHEADER
39#define DENSFROMFFULLHEADER
59 int store_all_eigenvalues_to_file,
60 int number_of_occ_eigenvectors,
61 int number_of_unocc_eigenvectors,
62 std::vector<std::vector<ergo_real> > &eigVecOCC,
63 std::vector<std::vector<ergo_real> > &eigVecUNOCC,
64 std::vector<ergo_real> &eigValOCC,
65 std::vector<ergo_real> &eigValUNOCC );
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.
Definition densfromf_full.cc:63
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 &resultEntropyTerm, ergo_real &resultHomoLumoGap, int store_all_eigenvalues_to_file, int number_of_occ_eigenvectors, int number_of_unocc_eigenvectors, std::vector< std::vector< ergo_real > > &eigVecOCC, std::vector< std::vector< ergo_real > > &eigVecUNOCC, std::vector< ergo_real > &eigValOCC, std::vector< ergo_real > &eigValUNOCC)
Definition densfromf_full.cc:209
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69