SCF_restricted.cc File Reference

#include <sstream>
#include "SCF_restricted.h"
#include "output.h"
#include "scf_utils.h"
#include "utilities.h"
#include "diis_restricted.h"
#include "density_projection.h"
#include "densfromf_general.h"
#include "density_description_file_2.h"
#include "matrix_utilities.h"
#include "matrix_utilities_gao.h"
#include "machine_epsilon.h"
#include "tdhf_dynamics.h"
#include "units.h"
#include "atom_labels.h"

Classes
struct	RandomNumber

Functions
static void	output_diff_norm_values (symmMatrix const &F1, symmMatrix const &F2, ergo_real acc, const char *name)
static void	output_orbital_coeffs_in_gabedit_order (const BasisInfoStruct &basisInfo, std::vector< int > const &shellIdxList, std::ofstream &ff, std::vector< ergo_real > const &orbital_vec)

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Function Documentation

static void output_diff_norm_values ( symmMatrix const &  F1, symmMatrix const &  F2, ergo_real  acc, const char *  name  )

static

References do_output(), mat::MatrixSymmetric< Treal, Tmatrix >::eucl_diff(), mat::MatrixSymmetric< Treal, Tmatrix >::frob_diff(), LOG_AREA_DENSFROMF, LOG_AREA_SCF, LOG_CAT_INFO, and mat::MatrixSymmetric< Treal, Tmatrix >::mixed_diff().

Referenced by SCF_restricted::get_2e_part_and_energy().

static void output_orbital_coeffs_in_gabedit_order ( const BasisInfoStruct &  basisInfo, std::vector< int > const &  shellIdxList, std::ofstream &  ff, std::vector< ergo_real > const &  orbital_vec  )

static

References BasisInfoStruct::noOfBasisFuncs, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, ShellSpecStruct_::shellType, and ShellSpecStruct_::startIndexInMatrix.

Referenced by SCF_restricted::create_gabedit_file().