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()

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.

prep_matrix_description_struct()

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

Referenced by SCF_unrestricted::write_density_to_file().

printMat()

template<typename T>

void printMat ( const T & m, const char * msg, int nbast )

static

Referenced by SCF_unrestricted::get_2e_part_and_energy().