28 #ifndef SCF_RESTRICTED_HEADER
29 #define SCF_RESTRICTED_HEADER
44 const char* guessDmatFileNamePtr,
void update_subspace_diff()
Definition: SCF_restricted.cc:1266
void create_gabedit_file() const
Definition: SCF_restricted.cc:1163
double ergo_real
Definition: realtype.h:53
symmMatrix FockMatrix
Definition: SCF_restricted.h:111
void clear_error_matrices()
Definition: SCF_restricted.cc:699
void report_density_difference()
Definition: SCF_restricted.cc:1008
symmMatrix Fxc_matrix
Definition: SCF_restricted.h:121
A structure describing the grid settings.
Definition: grid_params.h:49
void calculate_energy()
Definition: SCF_restricted.cc:596
symmMatrix bestFockMatrixSoFar
Definition: SCF_restricted.h:115
void use_diis_to_get_new_fock_matrix()
Definition: SCF_restricted.cc:679
void disturb_dens_matrix_exact_try(const symmMatrix &randomMatrix, const symmMatrix &orgDensMatrix, ergo_real disturbanceFactor, ergo_real &resultSinTheta, symmMatrix &resultDensMatrix)
Definition: SCF_restricted.cc:1388
symmMatrix bestFockMatrixSoFar2
Definition: SCF_restricted.h:116
void do_mulliken_pop_stuff()
Definition: SCF_restricted.cc:1036
void compute_gradient_fixeddens()
Definition: SCF_restricted.cc:1621
void save_density_as_prevdens()
Definition: SCF_restricted.cc:998
Definition: integrals_2el.h:36
void add_to_DIIS_list()
Definition: SCF_restricted.cc:638
intervalType lumoInterval_Fprev
Definition: SCF_restricted.h:130
const SCF::MatOptions & matOpts
Definition: SCF_general.h:79
Definition: SCF_statistics.h:47
void transform_with_S(symmMatrix &A)
Transform matrix A to S*A*S.
Definition: SCF_restricted.cc:1302
const SCF::Options & scfopts
Definition: SCF_general.h:78
void output_csr_matrices_for_gao()
Definition: SCF_restricted.cc:954
void check_params()
Definition: SCF_restricted.cc:115
symmMatrix Dprev
Definition: SCF_restricted.h:113
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
Definition: SCF_general.h:41
void get_new_density_matrix()
Definition: SCF_restricted.cc:716
void initialize_homo_lumo_limits()
Definition: SCF_restricted.cc:258
void get_density_matrix(symmMatrix &densityMatrix_)
Definition: SCF_restricted.cc:85
void get_2e_part_and_energy()
Definition: SCF_restricted.cc:297
void disturb_dens_matrix(ergo_real subspaceError)
Definition: SCF_restricted.cc:1366
symmMatrix J_matrix
Definition: SCF_restricted.h:119
void output_density_images()
Definition: SCF_restricted.cc:916
symmMatrix densityMatrix
Definition: SCF_restricted.h:110
intervalType homoInterval_Fprev
Definition: SCF_restricted.h:129
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
void transform_with_invChol(symmMatrix &A)
Transform matrix A to invCholT*A*invChol.
Definition: SCF_restricted.cc:1321
void create_mtx_files_D(int const scfIter)
Definition: SCF_restricted.cc:1064
void save_final_potential()
Definition: SCF_restricted.cc:884
void create_homo_eigvec_file() const
Definition: SCF_restricted.cc:1077
void create_lumo_eigvec_file() const
Definition: SCF_restricted.cc:1099
void add_random_disturbance_to_starting_guess()
Definition: SCF_restricted.cc:242
generalVector eigVecHOMO
Definition: SCF_restricted.h:124
void do_spin_flip(int atomCount)
Definition: SCF_restricted.cc:992
~SCF_restricted()
Definition: SCF_restricted.cc:71
Definition: SCF_restricted.h:34
void write_density_to_file()
Definition: SCF_restricted.cc:852
void save_full_matrices_for_matlab()
Definition: SCF_restricted.cc:895
Definition: basisinfo.h:111
void combine_old_fock_matrices(ergo_real stepLength)
Definition: SCF_restricted.cc:665
void disturb_fock_matrix(ergo_real subspaceError)
Definition: SCF_restricted.cc:1519
void save_current_fock_as_fprev()
Definition: SCF_restricted.cc:705
void initialize_matrices()
Definition: SCF_restricted.cc:93
void write_diag_dens_to_file()
Definition: SCF_restricted.cc:976
void get_Fock_matrix(symmMatrix &FockMatrix_)
Definition: SCF_restricted.cc:77
void clear_diis_list()
Definition: SCF_restricted.cc:693
void output_sparsity_S_F_D(SCF_statistics &stats)
Definition: SCF_restricted.cc:578
void disturb_dens_matrix_exact(ergo_real subspaceError)
Definition: SCF_restricted.cc:1473
void write_matrices_to_file()
Definition: SCF_restricted.cc:268
void compute_dipole_moment()
Definition: SCF_restricted.cc:1028
void get_error_measure()
Definition: SCF_restricted.cc:628
generalVector eigVecLUMO
Definition: SCF_restricted.h:123
void create_mtx_files_F(int const scfIter)
Definition: SCF_restricted.cc:1052
normalMatrix ErrorMatrix
Definition: SCF_restricted.h:117
void update_best_fock_so_far()
Definition: SCF_restricted.cc:650
SCF_restricted(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const BasisInfoStruct &basisInfoDensFit_, 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:44
void report_final_results()
Definition: SCF_restricted.cc:986
symmMatrix F_ort_prev
Definition: SCF_restricted.h:114
symmMatrix K_matrix
Definition: SCF_restricted.h:120
symmMatrix Fprev
Definition: SCF_restricted.h:112
void get_starting_guess_density()
Definition: SCF_restricted.cc:125
An object respresenting the configuration of the matrix library.
Definition: scf.h:225
void get_non_ort_err_mat_normalized_in_ort_basis(symmMatrix &randomMatrix, int transform_with_S_also)
Definition: SCF_restricted.cc:1329
intervalType homoInterval_F_ort_prev
Definition: SCF_restricted.h:127
void get_FDSminusSDF()
Definition: SCF_restricted.cc:608
intervalType lumoInterval_F_ort_prev
Definition: SCF_restricted.h:128