densfromf_full.h File Reference

#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)

---

Function Documentation

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.

---