SCF_general Class Reference

#include <SCF_general.h>

Inheritance diagram for SCF_general:

SCF_restricted SCF_unrestricted List of all members.

Public Member Functions

void do_SCF_iterations ()
void get_overlap_matrix (symmMatrix &S)
void get_H_core_matrix (symmMatrix &H_core)
void get_energy (ergo_real &E, ergo_real &E_nuclear)

Protected Member Functions

 SCF_general (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)
virtual ~SCF_general ()
ergo_real GetEuclideanNormOfMatrix (const symmMatrix &A)
virtual void initialize_matrices ()=0
virtual void check_params ()=0
virtual void get_starting_guess_density ()=0
virtual void initialize_homo_lumo_limits ()=0
virtual void write_matrices_to_file ()=0
virtual void get_2e_part_and_energy ()=0
virtual void output_sparsity_S_F_D (SCF_statistics &stats)=0
virtual void calculate_energy ()=0
virtual void get_FDSminusSDF ()=0
virtual void get_error_measure ()=0
virtual void add_to_DIIS_list ()=0
virtual void update_best_fock_so_far ()=0
virtual void combine_old_fock_matrices (ergo_real stepLength)=0
virtual void use_diis_to_get_new_fock_matrix ()=0
virtual void clear_diis_list ()=0
virtual void clear_error_matrices ()=0
virtual void save_current_fock_as_fprev ()=0
virtual void get_new_density_matrix ()=0
virtual void write_density_to_file ()=0
virtual void save_final_potential ()=0
virtual void add_random_disturbance_to_starting_guess ()=0
virtual void output_density_images ()=0
virtual void output_csr_matrices_for_gao ()=0
virtual void do_electron_dynamics ()=0
virtual void write_diag_dens_to_file ()=0
virtual void report_final_results ()=0
virtual void save_density_as_prevdens ()=0
virtual void update_subspace_diff ()=0
virtual void disturb_fock_matrix (ergo_real subspaceError)=0
virtual void disturb_dens_matrix (ergo_real subspaceError)=0
virtual void do_spin_flip (int atomCount)=0
virtual void disturb_dens_matrix_exact (ergo_real subspaceError)=0
virtual void save_full_matrices_for_matlab ()=0
virtual void report_density_difference ()=0
virtual void create_mtx_files_F (int const scfIter)=0
virtual void create_mtx_files_D (int const scfIter)=0
virtual void create_homo_eigvec_file () const =0
virtual void create_lumo_eigvec_file () const =0
virtual void create_gabedit_file () const =0
virtual void compute_dipole_moment ()=0
virtual void do_mulliken_pop_stuff ()=0

Protected Attributes

const Moleculemolecule
const MoleculeextraCharges
const BasisInfoStructbasisInfo
const BasisInfoStructbasisInfoDensFit
const IntegralInfointegralInfo
const char * guessDmatFileName
const JK::ParamsJ_K_params
const Dft::GridParamsgridParams
const SCF::Optionsscfopts
const SCF::MatOptionsmatOpts
ergo_real threshold_integrals_1el
DensfitDatadensfit_data
JK::ExchWeights CAM_params
ergo_real nuclearEnergy
ergo_real energy_2el
ergo_real energy
ergo_real errorMeasure
ergo_real curr_subspace_diff
symmMatrix S_symm
triangMatrix invCholFactor
ergo_real invCholFactor_euclnorm
symmMatrix H_core_Matrix
DIISManagerDIIS
int noOfElectrons
SCF_statisticscurr_cycle_stats

Constructor & Destructor Documentation

SCF_general::SCF_general ( 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 
) [protected]

SCF_general::~SCF_general (  )  [protected, virtual]


Member Function Documentation

virtual void SCF_general::add_random_disturbance_to_starting_guess (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::add_to_DIIS_list (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::calculate_energy (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::check_params (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::clear_diis_list (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::clear_error_matrices (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::combine_old_fock_matrices ( ergo_real  stepLength  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::compute_dipole_moment (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::create_gabedit_file (  )  const [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::create_homo_eigvec_file (  )  const [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::create_lumo_eigvec_file (  )  const [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::create_mtx_files_D ( int const   scfIter  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::create_mtx_files_F ( int const   scfIter  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::disturb_dens_matrix ( ergo_real  subspaceError  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::disturb_dens_matrix_exact ( ergo_real  subspaceError  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::disturb_fock_matrix ( ergo_real  subspaceError  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::do_electron_dynamics (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::do_mulliken_pop_stuff (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

void SCF_general::do_SCF_iterations (  ) 

virtual void SCF_general::do_spin_flip ( int  atomCount  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::get_2e_part_and_energy (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

void SCF_general::get_energy ( ergo_real E,
ergo_real E_nuclear 
)

virtual void SCF_general::get_error_measure (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::get_FDSminusSDF (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

void SCF_general::get_H_core_matrix ( symmMatrix H_core  ) 

virtual void SCF_general::get_new_density_matrix (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

void SCF_general::get_overlap_matrix ( symmMatrix S  ) 

virtual void SCF_general::get_starting_guess_density (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

ergo_real SCF_general::GetEuclideanNormOfMatrix ( const symmMatrix A  )  [protected]

virtual void SCF_general::initialize_homo_lumo_limits (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::initialize_matrices (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::output_csr_matrices_for_gao (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::output_density_images (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::output_sparsity_S_F_D ( SCF_statistics stats  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::report_density_difference (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::report_final_results (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::save_current_fock_as_fprev (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::save_density_as_prevdens (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::save_final_potential (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::save_full_matrices_for_matlab (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::update_best_fock_so_far (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::update_subspace_diff (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::use_diis_to_get_new_fock_matrix (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::write_density_to_file (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::write_diag_dens_to_file (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.

virtual void SCF_general::write_matrices_to_file (  )  [protected, pure virtual]

Implemented in SCF_restricted, and SCF_unrestricted.


Member Data Documentation

const BasisInfoStruct& SCF_general::basisInfo [protected]

const BasisInfoStruct& SCF_general::basisInfoDensFit [protected]

JK::ExchWeights SCF_general::CAM_params [protected]

SCF_statistics* SCF_general::curr_cycle_stats [protected]

ergo_real SCF_general::curr_subspace_diff [protected]

DensfitData* SCF_general::densfit_data [protected]

DIISManager* SCF_general::DIIS [protected]

ergo_real SCF_general::energy [protected]

ergo_real SCF_general::energy_2el [protected]

ergo_real SCF_general::errorMeasure [protected]

const Molecule& SCF_general::extraCharges [protected]

const Dft::GridParams& SCF_general::gridParams [protected]

const char* SCF_general::guessDmatFileName [protected]

symmMatrix SCF_general::H_core_Matrix [protected]

const IntegralInfo& SCF_general::integralInfo [protected]

triangMatrix SCF_general::invCholFactor [protected]

ergo_real SCF_general::invCholFactor_euclnorm [protected]

const JK::Params& SCF_general::J_K_params [protected]

const SCF::MatOptions& SCF_general::matOpts [protected]

const Molecule& SCF_general::molecule [protected]

int SCF_general::noOfElectrons [protected]

ergo_real SCF_general::nuclearEnergy [protected]

symmMatrix SCF_general::S_symm [protected]

const SCF::Options& SCF_general::scfopts [protected]

ergo_real SCF_general::threshold_integrals_1el [protected]


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