SCF_unrestricted Class Reference

#include <SCF_unrestricted.h>

Inheritance diagram for SCF_unrestricted:

SCF_general List of all members.

Public Member Functions

 SCF_unrestricted (const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const BasisInfoStruct &basisInfoDensFit_, 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, int alpha_beta_diff_input)
 ~SCF_unrestricted ()
void get_Fock_matrices (symmMatrix &FockMatrix_a, symmMatrix &FockMatrix_b)
void get_no_of_electrons (int &noOfElectrons_a, int &noOfElectrons_b)

Private Member Functions

void initialize_matrices ()
void check_params ()
void get_starting_guess_density ()
void initialize_homo_lumo_limits ()
void write_matrices_to_file ()
void get_2e_part_and_energy ()
void output_sparsity_S_F_D (SCF_statistics &stats)
void calculate_energy ()
void get_FDSminusSDF ()
void get_error_measure ()
void add_to_DIIS_list ()
void update_best_fock_so_far ()
void combine_old_fock_matrices (ergo_real stepLength)
void use_diis_to_get_new_fock_matrix ()
void clear_diis_list ()
void clear_error_matrices ()
void save_current_fock_as_fprev ()
void get_new_density_matrix ()
void write_density_to_file ()
void save_final_potential ()
void add_random_disturbance_to_starting_guess ()
void output_density_images ()
void output_csr_matrices_for_gao ()
void do_electron_dynamics ()
void write_diag_dens_to_file ()
void report_final_results ()
void save_density_as_prevdens ()
void update_subspace_diff ()
void disturb_fock_matrix (ergo_real subspaceError)
void disturb_dens_matrix (ergo_real subspaceError)
void do_spin_flip (int atomCount)
void disturb_dens_matrix_exact (ergo_real subspaceError)
void save_full_matrices_for_matlab ()
void report_density_difference ()
void create_mtx_files_F (int const scfIter)
void create_mtx_files_D (int const scfIter)
void create_homo_eigvec_file () const
void create_lumo_eigvec_file () const
void create_gabedit_file () const
void compute_dipole_moment ()
void do_mulliken_pop_stuff ()
void get_S2 (ergo_real &S2_exact, ergo_real &S2)

Private Attributes

symmMatrix densityMatrix_alpha
symmMatrix densityMatrix_beta
symmMatrix FockMatrix_alpha
symmMatrix FockMatrix_beta
symmMatrix Fprev_alpha
symmMatrix Fprev_beta
symmMatrix Dprev_alpha
symmMatrix Dprev_beta
symmMatrix F_ort_prev_alpha
symmMatrix F_ort_prev_beta
symmMatrix bestFockMatrixSoFar_alpha
symmMatrix bestFockMatrixSoFar_beta
symmMatrix bestFockMatrixSoFar2_alpha
symmMatrix bestFockMatrixSoFar2_beta
normalMatrix ErrorMatrix_alpha
normalMatrix ErrorMatrix_beta
symmMatrix G_alpha
symmMatrix G_beta
intervalType homoInterval_F_ort_prev_alpha
intervalType lumoInterval_F_ort_prev_alpha
intervalType homoInterval_F_ort_prev_beta
intervalType lumoInterval_F_ort_prev_beta
intervalType homoInterval_Fprev_alpha
intervalType lumoInterval_Fprev_alpha
intervalType homoInterval_Fprev_beta
intervalType lumoInterval_Fprev_beta
int alpha_beta_diff
int noOfElectrons_alpha
int noOfElectrons_beta

Constructor & Destructor Documentation

SCF_unrestricted::SCF_unrestricted ( const Molecule molecule_,
const Molecule extraCharges_,
const BasisInfoStruct basisInfo_,
const BasisInfoStruct basisInfoDensFit_,
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,
int  alpha_beta_diff_input 
)

SCF_unrestricted::~SCF_unrestricted (  ) 


Member Function Documentation

void SCF_unrestricted::add_random_disturbance_to_starting_guess (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::add_to_DIIS_list (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::calculate_energy (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::check_params (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::clear_diis_list (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::clear_error_matrices (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::combine_old_fock_matrices ( ergo_real  stepLength  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::compute_dipole_moment (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::create_gabedit_file (  )  const [private, virtual]

Implements SCF_general.

void SCF_unrestricted::create_homo_eigvec_file (  )  const [private, virtual]

Implements SCF_general.

void SCF_unrestricted::create_lumo_eigvec_file (  )  const [private, virtual]

Implements SCF_general.

void SCF_unrestricted::create_mtx_files_D ( int const   scfIter  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::create_mtx_files_F ( int const   scfIter  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::disturb_dens_matrix ( ergo_real  subspaceError  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::disturb_dens_matrix_exact ( ergo_real  subspaceError  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::disturb_fock_matrix ( ergo_real  subspaceError  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::do_electron_dynamics (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::do_mulliken_pop_stuff (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::do_spin_flip ( int  atomCount  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::get_2e_part_and_energy (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::get_error_measure (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::get_FDSminusSDF (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::get_Fock_matrices ( symmMatrix FockMatrix_a,
symmMatrix FockMatrix_b 
)

void SCF_unrestricted::get_new_density_matrix (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::get_no_of_electrons ( int &  noOfElectrons_a,
int &  noOfElectrons_b 
)

void SCF_unrestricted::get_S2 ( ergo_real S2_exact,
ergo_real S2 
) [private]

void SCF_unrestricted::get_starting_guess_density (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::initialize_homo_lumo_limits (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::initialize_matrices (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::output_csr_matrices_for_gao (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::output_density_images (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::output_sparsity_S_F_D ( SCF_statistics stats  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::report_density_difference (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::report_final_results (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::save_current_fock_as_fprev (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::save_density_as_prevdens (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::save_final_potential (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::save_full_matrices_for_matlab (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::update_best_fock_so_far (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::update_subspace_diff (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::use_diis_to_get_new_fock_matrix (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::write_density_to_file (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::write_diag_dens_to_file (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::write_matrices_to_file (  )  [private, virtual]

Implements SCF_general.


Member Data Documentation

int SCF_unrestricted::alpha_beta_diff [private]

symmMatrix SCF_unrestricted::bestFockMatrixSoFar2_alpha [private]

symmMatrix SCF_unrestricted::bestFockMatrixSoFar2_beta [private]

symmMatrix SCF_unrestricted::bestFockMatrixSoFar_alpha [private]

symmMatrix SCF_unrestricted::bestFockMatrixSoFar_beta [private]

symmMatrix SCF_unrestricted::densityMatrix_alpha [private]

symmMatrix SCF_unrestricted::densityMatrix_beta [private]

symmMatrix SCF_unrestricted::Dprev_alpha [private]

symmMatrix SCF_unrestricted::Dprev_beta [private]

normalMatrix SCF_unrestricted::ErrorMatrix_alpha [private]

normalMatrix SCF_unrestricted::ErrorMatrix_beta [private]

symmMatrix SCF_unrestricted::F_ort_prev_alpha [private]

symmMatrix SCF_unrestricted::F_ort_prev_beta [private]

symmMatrix SCF_unrestricted::FockMatrix_alpha [private]

symmMatrix SCF_unrestricted::FockMatrix_beta [private]

symmMatrix SCF_unrestricted::Fprev_alpha [private]

symmMatrix SCF_unrestricted::Fprev_beta [private]

symmMatrix SCF_unrestricted::G_alpha [private]

symmMatrix SCF_unrestricted::G_beta [private]

intervalType SCF_unrestricted::homoInterval_F_ort_prev_alpha [private]

intervalType SCF_unrestricted::homoInterval_F_ort_prev_beta [private]

intervalType SCF_unrestricted::homoInterval_Fprev_alpha [private]

intervalType SCF_unrestricted::homoInterval_Fprev_beta [private]

intervalType SCF_unrestricted::lumoInterval_F_ort_prev_alpha [private]

intervalType SCF_unrestricted::lumoInterval_F_ort_prev_beta [private]

intervalType SCF_unrestricted::lumoInterval_Fprev_alpha [private]

intervalType SCF_unrestricted::lumoInterval_Fprev_beta [private]

int SCF_unrestricted::noOfElectrons_alpha [private]

int SCF_unrestricted::noOfElectrons_beta [private]


The documentation for this class was generated from the following files:
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