ergo
|
#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 "densfromf_general.h"
#include "density_description_file.h"
#include "matrix_utilities.h"
#include "matrix_utilities_gao.h"
#include "machine_epsilon.h"
#include "units.h"
#include "atom_labels.h"
#include "integral_matrix_wrappers.h"
Classes | |
struct | RandomNumber |
Functions | |
static void | output_diff_norm_values (symmMatrix const &F1, symmMatrix const &F2, ergo_real acc, const char *name) |
static int | write_matrix_to_file (symmMatrix &M, const std::vector< int > &inversePermutationHML, const BasisInfoStruct &basisInfo, const char *fileName) |
static ergo_real | rand_minus1_to_1 (int rand_param) |
static ergo_real | get_random_vector_with_norm_leq_one_recursive (std::vector< ergo_real > &v, int n, int rand_param) |
static void | get_normalized_random_vector_2 (std::vector< ergo_real > &v, int n, int rand_param) |
static void | get_normalized_random_vector_recursive (std::vector< ergo_real > &v, int n, int rand_param) |
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) |
|
static |
References get_random_vector_with_norm_leq_one_recursive().
Referenced by SCF_restricted::prepare_stochastic_orbitals().
|
static |
References rand_minus1_to_1().
|
static |
References get_electron_nuclear_attraction_energy(), and Molecule::getNuclearRepulsionEnergy().
Referenced by SCF_restricted::compute_gradient_fixeddens().
|
static |
References rand_minus1_to_1().
Referenced by get_normalized_random_vector_2().
|
static |
References do_output(), mat::MatrixSymmetric< Treal, Tmatrix >::eucl_diff(), mat::MatrixSymmetric< Treal, Tmatrix >::frob_diff(), LOG_AREA_DENSFROMF, LOG_AREA_SCF, LOG_CAT_INFO, mat::MatrixSymmetric< Treal, Tmatrix >::mixed_diff(), and Util::TimeMeter::print().
Referenced by SCF_restricted::get_2e_part_and_energy().
|
static |
|
static |
|
static |
References matrix_description_struct::colind, ddf_writeShellListAndDensityMatricesToFile_sparse(), do_output(), mat::MatrixSymmetric< Treal, Tmatrix >::get_all_values(), LOG_AREA_SCF, LOG_CAT_ERROR, matrix_description_struct::nvalues, mat::MatrixSymmetric< Treal, Tmatrix >::nvalues(), mat::FileWritable::readFromFile(), matrix_description_struct::rowind, matrix_description_struct::values, and mat::FileWritable::writeToFile().
Referenced by SCF_restricted::write_density_to_file().