38 #ifndef SCF_RESTRICTED_HEADER 39 #define SCF_RESTRICTED_HEADER 55 const char* guessDmatFileNamePtr,
110 const char *vector_name,
111 const char *filename_id)
const;
void update_subspace_diff()
Definition: SCF_restricted.cc:1518
double ergo_real
Definition: realtype.h:69
symmMatrix FockMatrix
Definition: SCF_restricted.h:131
void clear_error_matrices()
Definition: SCF_restricted.cc:723
void report_density_difference()
Definition: SCF_restricted.cc:1132
symmMatrix Fxc_matrix
Definition: SCF_restricted.h:142
Normal matrix.
Definition: MatrixBase.h:49
A structure describing the grid settings.
Definition: grid_params.h:59
void calculate_energy()
Definition: SCF_restricted.cc:608
symmMatrix bestFockMatrixSoFar
Definition: SCF_restricted.h:136
SCF_restricted(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const IntegralInfo &integralInfo_, const char *guessDmatFileNamePtr, const JK::Params &J_K_paramsPtr, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input)
Definition: SCF_restricted.cc:54
symmMatrix twoel_matrix_core
Definition: SCF_restricted.h:130
void use_diis_to_get_new_fock_matrix()
Definition: SCF_restricted.cc:702
void disturb_dens_matrix_exact_try(const symmMatrix &randomMatrix, const symmMatrix &orgDensMatrix, ergo_real disturbanceFactor, ergo_real &resultSinTheta, symmMatrix &resultDensMatrix)
Definition: SCF_restricted.cc:1642
symmMatrix bestFockMatrixSoFar2
Definition: SCF_restricted.h:137
void do_mulliken_pop_stuff()
Definition: SCF_restricted.cc:1163
void compute_gradient_fixeddens()
Definition: SCF_restricted.cc:1854
void save_density_as_prevdens()
Definition: SCF_restricted.cc:1122
Definition: integrals_2el.h:44
void add_to_DIIS_list()
Definition: SCF_restricted.cc:661
intervalType lumoInterval_Fprev
Definition: SCF_restricted.h:150
const SCF::MatOptions & matOpts
Definition: SCF_general.h:87
Definition: SCF_statistics.h:57
void transform_with_S(symmMatrix &A)
Transform matrix A to S*A*S.
Definition: SCF_restricted.cc:1554
const SCF::Options & scfopts
Definition: SCF_general.h:86
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
void check_params()
Definition: SCF_restricted.cc:133
void get_expected_values_pos_operator(generalVector &eigVec, const char *vector_name)
Definition: SCF_restricted.cc:932
symmMatrix Dprev
Definition: SCF_restricted.h:133
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Definition: SCF_general.h:51
void get_new_density_matrix()
Definition: SCF_restricted.cc:740
void initialize_homo_lumo_limits()
Definition: SCF_restricted.cc:255
void get_density_matrix(symmMatrix &densityMatrix_)
Definition: SCF_restricted.cc:97
void get_2e_part_and_energy()
Definition: SCF_restricted.cc:321
void disturb_dens_matrix(ergo_real subspaceError)
Definition: SCF_restricted.cc:1620
symmMatrix J_matrix
Definition: SCF_restricted.h:140
void output_density_images()
Definition: SCF_restricted.cc:1007
symmMatrix densityMatrix
Definition: SCF_restricted.h:128
Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and ...
intervalType homoInterval_Fprev
Definition: SCF_restricted.h:149
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
void transform_with_invChol(symmMatrix &A)
Transform matrix A to invCholT*A*invChol.
Definition: SCF_restricted.cc:1573
void create_mtx_files_D(int const scfIter)
Definition: SCF_restricted.cc:1194
void create_eigenvectors_files() const
Definition: SCF_restricted.cc:1253
symmMatrix densityMatrix_core
Definition: SCF_restricted.h:129
void save_final_potential()
Definition: SCF_restricted.cc:891
void add_random_disturbance_to_starting_guess()
Definition: SCF_restricted.cc:237
generalVector eigVecHOMO
Definition: SCF_restricted.h:145
void do_spin_flip(int atomCount)
Definition: SCF_restricted.cc:1116
~SCF_restricted()
Definition: SCF_restricted.cc:83
Definition: SCF_restricted.h:46
void write_density_to_file()
Definition: SCF_restricted.cc:875
void save_full_matrices_for_matlab()
Definition: SCF_restricted.cc:903
symmMatrix D_ort_prev
Definition: SCF_restricted.h:135
void create_homo_eigvec_file() const
Definition: basisinfo.h:112
void combine_old_fock_matrices(ergo_real stepLength)
Definition: SCF_restricted.cc:688
void disturb_fock_matrix(ergo_real subspaceError)
Definition: SCF_restricted.cc:1763
void create_gabedit_file_2() const
void save_current_fock_as_fprev()
Definition: SCF_restricted.cc:729
void initialize_matrices()
Definition: SCF_restricted.cc:105
void write_diag_dens_to_file()
Definition: SCF_restricted.cc:1100
void get_Fock_matrix(symmMatrix &FockMatrix_)
Definition: SCF_restricted.cc:89
void clear_diis_list()
Definition: SCF_restricted.cc:717
void output_sparsity_S_F_D(SCF_statistics &stats)
Definition: SCF_restricted.cc:589
void disturb_dens_matrix_exact(ergo_real subspaceError)
Definition: SCF_restricted.cc:1710
void create_lumo_eigvec_file() const
void write_matrices_to_file()
Definition: SCF_restricted.cc:266
void compute_dipole_moment()
Definition: SCF_restricted.cc:1154
void get_error_measure()
Definition: SCF_restricted.cc:650
generalVector eigVecLUMO
Definition: SCF_restricted.h:144
void create_mtx_files_F(int const scfIter)
Definition: SCF_restricted.cc:1180
normalMatrix ErrorMatrix
Definition: SCF_restricted.h:138
void update_best_fock_so_far()
Definition: SCF_restricted.cc:673
void create_eigvec_file(const generalVector &eigVec, const char *vector_name, const char *filename_id) const
Definition: SCF_restricted.cc:1264
void report_final_results()
Definition: SCF_restricted.cc:1111
symmMatrix F_ort_prev
Definition: SCF_restricted.h:134
symmMatrix K_matrix
Definition: SCF_restricted.h:141
symmMatrix Fprev
Definition: SCF_restricted.h:132
void output_density_images_orbital(generalVector &eigVec, const std::string &filename_id)
Definition: SCF_restricted.cc:1044
void get_starting_guess_density()
Definition: SCF_restricted.cc:143
An object respresenting the configuration of the matrix library.
Definition: scf.h:268
void output_expected_values_pos_operator()
Definition: SCF_restricted.cc:924
void get_non_ort_err_mat_normalized_in_ort_basis(symmMatrix &randomMatrix, int transform_with_S_also)
Definition: SCF_restricted.cc:1581
intervalType homoInterval_F_ort_prev
Definition: SCF_restricted.h:147
void get_FDSminusSDF()
Definition: SCF_restricted.cc:629
void create_gabedit_file() const
Definition: SCF_restricted.cc:1384
Routines for getting density matrix from a given Fock matrix.
intervalType lumoInterval_F_ort_prev
Definition: SCF_restricted.h:148