densfromf_full.cc File Reference

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

#include "densfromf_full.h"
#include "output.h"
#include <memory.h>
#include <cstdio>
#include <cmath>
#include <cstdlib>
#include <vector>
#include "memorymanag.h"
#include "machine_epsilon.h"
#include "utilities.h"
#include "matrix_algebra.h"
#include "units.h"
#include "gblas.h"

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.
static void	get_dens_from_cmo_zeroT (int n, const ergo_real *cmo, const ergo_real *eigv, int noOfOccupiedOrbs, ergo_real *dens)
static void	get_dens_from_cmo_FermiDiracDistr (int n, const ergo_real *cmo, const ergo_real *eigv, int noOfOccupiedOrbs, ergo_real *dens, ergo_real electronicTemperature)
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, ergo_real *const homoVec)

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Detailed Description

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

Author:

: Elias Rudberg responsible.

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Function Documentation

static void get_dens_from_cmo_FermiDiracDistr	(	int	n,
		const ergo_real *	cmo,
		const ergo_real *	eigv,
		int	noOfOccupiedOrbs,
		ergo_real *	dens,
		ergo_real	electronicTemperature
	)		[static]

References do_output(), LOG_CAT_INFO, LOG_AREA_DENSFROMF, and mat::trace().

Referenced by get_dens_from_fock_full().

static void get_dens_from_cmo_zeroT	(	int	n,
		const ergo_real *	cmo,
		const ergo_real *	eigv,
		int	noOfOccupiedOrbs,
		ergo_real *	dens
	)		[static]

References do_output(), LOG_CAT_INFO, LOG_AREA_DENSFROMF, multiply_matrices_general_T_1(), and UNIT_one_eV.

Referenced by 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 *const	lumoVec,
		ergo_real *const	homoVec
	)

References ergo_malloc(), get_F_orbs(), get_dens_from_cmo_zeroT(), get_dens_from_cmo_FermiDiracDistr(), ergo_free(), and LOG_AREA_DENSFROMF.

Referenced by get_dens_from_fock_general(), and load_density_and_project_full().

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 ergo_malloc(), do_output(), LOG_CAT_INFO, LOG_AREA_DENSFROMF, mat::sygv(), LOG_CAT_ERROR, and ergo_free().

Referenced by do_CI(), and get_dens_from_fock_full().