ergo
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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"
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struct | RandomNumber |
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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) |
Class for self-consistent field (SCF) procedure; spin-restricted case.
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References do_output(), LOG_AREA_SCF, LOG_CAT_INFO, max, Util::TimeMeter::print(), and template_blas_sqrt().
Referenced by SCF_restricted::get_2e_part_and_energy().
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References get_electron_nuclear_attraction_energy(), and Molecule::getNuclearRepulsionEnergyQuadratic().
Referenced by SCF_restricted::compute_gradient_fixeddens().
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References do_output(), LOG_AREA_DENSFROMF, LOG_AREA_SCF, LOG_CAT_INFO, and Util::TimeMeter::print().
Referenced by SCF_restricted::get_2e_part_and_energy().
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References matrix_description_struct::colind, ddf_writeShellListAndDensityMatricesToFile_sparse(), do_output(), LOG_AREA_SCF, LOG_CAT_ERROR, matrix_description_struct::nvalues, matrix_description_struct::rowind, and matrix_description_struct::values.
Referenced by SCF_restricted::write_density_to_file().