38#ifndef SCF_RESTRICTED_HEADER
39#define SCF_RESTRICTED_HEADER
55 const char* guessDmatFileNamePtr,
111 const char *vector_name,
112 const char *filename_id)
const;
Routines for getting density matrix from a given Fock matrix.
Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and ...
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
const SCF::Options & scfopts
Definition SCF_general.h:86
SCF_general(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const IntegralInfo &integralInfo_, const char *guessDmatFileName_, const JK::Params &J_K_params_, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input)
Definition SCF_general.cc:81
const SCF::MatOptions & matOpts
Definition SCF_general.h:87
void save_density_as_prevdens()
Definition SCF_restricted.cc:1142
void output_sparsity_S_F_D(SCF_statistics &stats)
Definition SCF_restricted.cc:589
void get_density_matrix(symmMatrix &densityMatrix_)
Definition SCF_restricted.cc:97
void create_lumo_eigvec_file() const
symmMatrix K_matrix
Definition SCF_restricted.h:142
symmMatrix FockMatrix
Definition SCF_restricted.h:132
symmMatrix densityMatrix_core
Definition SCF_restricted.h:130
symmMatrix F_ort_prev
Definition SCF_restricted.h:135
void get_new_density_matrix()
Definition SCF_restricted.cc:740
symmMatrix J_matrix
Definition SCF_restricted.h:141
void update_best_fock_so_far()
Definition SCF_restricted.cc:673
symmMatrix bestFockMatrixSoFar
Definition SCF_restricted.h:137
void output_density_images()
Definition SCF_restricted.cc:1027
symmMatrix twoel_matrix_core
Definition SCF_restricted.h:131
std::vector< ergo_real > eigValUNOCC
Definition SCF_restricted.h:148
intervalType homoInterval_F_ort_prev
Definition SCF_restricted.h:150
void save_current_fock_as_fprev()
Definition SCF_restricted.cc:729
void clear_error_matrices()
Definition SCF_restricted.cc:723
void initialize_matrices()
Definition SCF_restricted.cc:105
symmMatrix D_ort_prev
Definition SCF_restricted.h:136
void get_non_ort_err_mat_normalized_in_ort_basis(symmMatrix &randomMatrix, int transform_with_S_also)
Definition SCF_restricted.cc:1634
symmMatrix bestFockMatrixSoFar2
Definition SCF_restricted.h:138
void add_to_DIIS_list()
Definition SCF_restricted.cc:661
void transform_with_S(symmMatrix &A)
Transform matrix A to S*A*S.
Definition SCF_restricted.cc:1607
std::vector< generalVector > eigVecOCC
Definition SCF_restricted.h:145
symmMatrix Dprev
Definition SCF_restricted.h:134
void create_mtx_files_D(int const scfIter)
Definition SCF_restricted.cc:1214
void report_final_results()
Definition SCF_restricted.cc:1131
void create_eigvec_file(const generalVector &eigVec, const char *vector_name, const char *filename_id) const
Definition SCF_restricted.cc:1291
void write_diag_dens_to_file()
Definition SCF_restricted.cc:1120
void compute_gradient_fixeddens()
Definition SCF_restricted.cc:1907
intervalType lumoInterval_Fprev
Definition SCF_restricted.h:153
void create_eigenvectors_files() const
Definition SCF_restricted.cc:1252
void write_matrices_to_file()
Definition SCF_restricted.cc:266
std::vector< generalVector > eigVecUNOCC
Definition SCF_restricted.h:146
void do_spin_flip(int atomCount)
Definition SCF_restricted.cc:1136
std::vector< ergo_real > eigValOCC
Definition SCF_restricted.h:147
void disturb_dens_matrix(ergo_real subspaceError)
Definition SCF_restricted.cc:1673
void use_diis_to_get_new_fock_matrix()
Definition SCF_restricted.cc:702
void report_density_difference()
Definition SCF_restricted.cc:1152
void get_starting_guess_density()
Definition SCF_restricted.cc:143
void create_mtx_files_F(int const scfIter)
Definition SCF_restricted.cc:1200
void get_Fock_matrix(symmMatrix &FockMatrix_)
Definition SCF_restricted.cc:89
void write_density_to_file()
Definition SCF_restricted.cc:880
void output_density_images_orbital(generalVector &eigVec, const std::string &filename_id)
Definition SCF_restricted.cc:1064
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
void add_random_disturbance_to_starting_guess()
Definition SCF_restricted.cc:237
void create_gabedit_file_2() const
normalMatrix ErrorMatrix
Definition SCF_restricted.h:139
intervalType lumoInterval_F_ort_prev
Definition SCF_restricted.h:151
symmMatrix densityMatrix
Definition SCF_restricted.h:129
intervalType homoInterval_Fprev
Definition SCF_restricted.h:152
void disturb_fock_matrix(ergo_real subspaceError)
Definition SCF_restricted.cc:1816
symmMatrix Fxc_matrix
Definition SCF_restricted.h:143
void create_homo_eigvec_file() const
void initialize_homo_lumo_limits()
Definition SCF_restricted.cc:255
void disturb_dens_matrix_exact(ergo_real subspaceError)
Definition SCF_restricted.cc:1763
void check_params()
Definition SCF_restricted.cc:133
void clear_diis_list()
Definition SCF_restricted.cc:717
symmMatrix Fprev
Definition SCF_restricted.h:133
~SCF_restricted()
Definition SCF_restricted.cc:83
void combine_old_fock_matrices(ergo_real stepLength)
Definition SCF_restricted.cc:688
void get_FDSminusSDF()
Definition SCF_restricted.cc:629
void output_expected_values_pos_operator()
Definition SCF_restricted.cc:929
void compute_dipole_moment()
Definition SCF_restricted.cc:1174
void calculate_energy()
Definition SCF_restricted.cc:608
void save_final_potential()
Definition SCF_restricted.cc:896
void transform_with_invChol(symmMatrix &A)
Transform matrix A to invCholT*A*invChol.
Definition SCF_restricted.cc:1626
void disturb_dens_matrix_exact_try(const symmMatrix &randomMatrix, const symmMatrix &orgDensMatrix, ergo_real disturbanceFactor, ergo_real &resultSinTheta, symmMatrix &resultDensMatrix)
Definition SCF_restricted.cc:1695
void update_subspace_diff()
Definition SCF_restricted.cc:1571
void save_full_matrices_for_matlab()
Definition SCF_restricted.cc:908
void do_mulliken_pop_stuff()
Definition SCF_restricted.cc:1183
void create_eigenvalues_files() const
Definition SCF_restricted.cc:1228
void get_2e_part_and_energy()
Definition SCF_restricted.cc:321
void create_gabedit_file() const
Definition SCF_restricted.cc:1411
void get_expected_values_pos_operator(generalVector &eigVec, const char *vector_name)
Definition SCF_restricted.cc:952
void get_error_measure()
Definition SCF_restricted.cc:650
Definition SCF_statistics.h:57
mat::Interval< ergo_real > intervalType
Definition matrix_typedefs.h:78
mat::VectorGeneral< ergo_real, Vectorrr > generalVector
Definition matrix_typedefs.h:76
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
A structure describing the grid settings.
Definition grid_params.h:59
Definition integrals_2el.h:45
An object respresenting the configuration of the matrix library.
Definition scf.h:276
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69
MatrixGeneral< real, matri > normalMatrix
Definition test_LanczosSeveralLargestEig.cc:71