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 <fstream>
#include <sstream>
#include <iomanip>
#include "memorymanag.h"
#include "machine_epsilon.h"
#include "utilities.h"
#include "matrix_algebra.h"
#include "units.h"
#include "mat_gblas.h"
#include "matInclude.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, ergo_real &resultHomoLumoGap)
static ergo_real	x_times_ln_x (ergo_real x)
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, ergo_real &resultEntropyTerm)
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_cmo_FermiDiracDistr()

void get_dens_from_cmo_FermiDiracDistr ( int n, const ergo_real * cmo, const ergo_real * eigv, int noOfOccupiedOrbs, ergo_real * dens, ergo_real electronicTemperature, ergo_real & resultEntropyTerm )

static

References do_output(), mat::getMachineEpsilon(), LOG_AREA_DENSFROMF, LOG_CAT_INFO, Util::TimeMeter::print(), template_blas_exp(), template_blas_fabs(), and x_times_ln_x().

Referenced by get_dens_from_fock_full().

get_dens_from_cmo_zeroT()

void get_dens_from_cmo_zeroT ( int n, const ergo_real * cmo, const ergo_real * eigv, int noOfOccupiedOrbs, ergo_real * dens, ergo_real & resultHomoLumoGap )

static

References do_output(), LOG_AREA_DENSFROMF, LOG_CAT_INFO, multiply_matrices_general_T_1(), Util::TimeMeter::print(), and UNIT_one_eV.

Referenced by get_dens_from_fock_full().

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 )

References do_output(), ergo_free(), ergo_malloc(), get_dens_from_cmo_FermiDiracDistr(), get_dens_from_cmo_zeroT(), get_F_orbs(), LOG_AREA_DENSFROMF, LOG_AREA_SCF, LOG_CAT_WARNING, and Util::TimeMeter::print().

Referenced by GetDensFromFock::get_dens_from_fock().

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().

x_times_ln_x()

ergo_real x_times_ln_x ( ergo_real x )

static

References mat::getMachineEpsilon(), template_blas_log(), and template_blas_sqrt().

Referenced by get_dens_from_cmo_FermiDiracDistr().