ergo
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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"
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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) |
Class for self-consistent field (SCF) procedure; spin-unrestricted case.
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Referenced by SCF_unrestricted::write_density_to_file().
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Referenced by SCF_unrestricted::get_2e_part_and_energy().