source/densfromf/GetDensFromFock.cc File Reference

Routines for getting density matrix from a given Fock matrix. More...

#include "output.h"
#include <memory.h>
#include <stdio.h>
#include <math.h>
#include <fstream>
#include <sstream>
#include "utilities.h"
#include "matrix_utilities.h"
#include "TC2.h"
#include "units.h"
#include "machine_epsilon.h"
#include "AllocatorManager.h"
#include "densfromf_full.h"
#include "purification_general.h"
#include "purification_sp2.h"
#include "purification_sp2acc.h"
#include "GetDensFromFock.h"

Typedefs
typedef generalVector	VectorType
Functions
static ergo_real	get_eucl_diff_with_adapted_accuracy (int n, const symmMatrixWrap &F_w, const symmMatrixWrap &F_ort_prev_w, ergo_real acc)
bool	file_exist (const std::string &name)

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Detailed Description

Routines for getting density matrix from a given Fock matrix.

Author:

Anastasia Kruchinina responsible

Elias Rudberg

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Typedef Documentation

typedef generalVector VectorType

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Function Documentation

bool file_exist

(

const std::string &

name

)

[inline]

Referenced by GetDensFromFock::restore_from_checkpoint().

static ergo_real get_eucl_diff_with_adapted_accuracy	(	int	n,
		const symmMatrixWrap &	F_w,
		const symmMatrixWrap &	F_ort_prev_w,
		ergo_real	acc
	)			[static]

References do_output(), LOG_AREA_DENSFROMF, LOG_AREA_SCF, LOG_CAT_INFO, max, Util::TimeMeter::print(), and template_blas_sqrt().

Referenced by GetDensFromFock::get_dens_from_fock_sparse().