ergo
densfromf_full.h File Reference

Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization. More...

#include <vector>
#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 &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)
 

Detailed Description

Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization.

Author
: Elias Rudberg responsible

Function Documentation

◆ get_dens_from_fock_full()

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 )

◆ get_F_orbs()

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.

References do_output(), ergo_free(), ergo_malloc(), LOG_AREA_DENSFROMF, LOG_CAT_ERROR, LOG_CAT_INFO, Util::TimeMeter::print(), and mat::sygv().

Referenced by do_CI(), get_dens_from_fock_full(), and main().