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)

Detailed Description

Routines for getting density matrix from a given Fock matrix.

Author

Anastasia Kruchinina responsible

Elias Rudberg

Typedef Documentation

VectorType

typedef generalVector VectorType

Function Documentation

file_exist()

bool file_exist ( const std::string & name )

inline

Referenced by GetDensFromFock::restore_from_checkpoint().

get_eucl_diff_with_adapted_accuracy()

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, Util::TimeMeter::print(), and template_blas_sqrt().

Referenced by SCF_restricted::get_2e_part_and_energy(), and GetDensFromFock::get_dens_from_fock_sparse().