ergo
SCF_restricted.cc File Reference

Class for self-consistent field (SCF) procedure; spin-restricted case. More...

#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 "density_description_file.h"
#include "matrix_utilities.h"
#include "machine_epsilon.h"
#include "units.h"
#include "atom_labels.h"
#include "integral_matrix_wrappers.h"
#include "dipole_moment.h"

Classes

struct  RandomNumber
 

Functions

static void output_diff_norm_values (symmMatrix const &F1, symmMatrix const &F2, ergo_real acc, const char *name)
 
static ergo_real get_eucl_diff_with_adapted_accuracy (int n, const symmMatrix &F_w, const symmMatrix &F_ort_prev_w, ergo_real acc)
 
static int write_matrix_to_file (symmMatrix &M, const std::vector< int > &inversePermutationHML, const BasisInfoStruct &basisInfo, const char *fileName)
 
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 ergo_real get_nucl_energy_for_given_mol_and_dens (const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML)
 

Detailed Description

Class for self-consistent field (SCF) procedure; spin-restricted case.

Author
: Elias Rudberg responsible.

Function Documentation

◆ get_eucl_diff_with_adapted_accuracy()

static ergo_real get_eucl_diff_with_adapted_accuracy ( int  n,
const symmMatrix F_w,
const symmMatrix F_ort_prev_w,
ergo_real  acc 
)
static

◆ get_nucl_energy_for_given_mol_and_dens()

static ergo_real get_nucl_energy_for_given_mol_and_dens ( const IntegralInfo integralInfo,
const Molecule molecule,
const BasisInfoStruct basisInfo,
const symmMatrix D,
ergo_real  threshold_integrals_1el,
mat::SizesAndBlocks const &  matrix_size_block_info,
std::vector< int > const &  permutationHML 
)
static

◆ output_diff_norm_values()

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

◆ output_orbital_coeffs_in_gabedit_order()

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

◆ write_matrix_to_file()

static int write_matrix_to_file ( symmMatrix M,
const std::vector< int > &  inversePermutationHML,
const BasisInfoStruct basisInfo,
const char *  fileName 
)
static