ergo
SCF_unrestricted.cc File Reference

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

#include <sstream>
#include "SCF_unrestricted.h"
#include "output.h"
#include "scf_utils.h"
#include "utilities.h"
#include "diis_unrestricted.h"
#include "density_projection.h"
#include "densfromf_full.h"
#include "density_description_file.h"
#include "densitymanager.h"
#include "matrix_utilities.h"
#include "units.h"
#include "atom_labels.h"
#include "dipole_moment.h"

Functions

template<typename T >
static void printMat (const T &m, const char *msg, int nbast)
 
static void prep_matrix_description_struct (matrix_description_struct &mat, int nvalues, std::vector< int > &rowind, std::vector< int > &colind, std::vector< ergo_real > &values)
 
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)
 

Detailed Description

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

Author
: Elias Rudberg responsible.

Function Documentation

◆ 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

◆ prep_matrix_description_struct()

static void prep_matrix_description_struct ( matrix_description_struct & mat,
int nvalues,
std::vector< int > & rowind,
std::vector< int > & colind,
std::vector< ergo_real > & values )
static

◆ printMat()

template<typename T >
static void printMat ( const T & m,
const char * msg,
int nbast )
static