Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::scf::UStab Class Reference

#include <stability.h>

Public Member Functions

 UStab (SharedWavefunction ref_wfn, Options &options)
 
virtual ~UStab ()
 
std::shared_ptr< JKjk () const
 Gets a handle to the JK object, if built by preiterations. More...
 
void set_jk (std::shared_ptr< JK > jk)
 Set the JK object, say from SCF. More...
 
std::shared_ptr< VBasev () const
 Gets a handle to the VBase object, if built by preiterations. More...
 
void set_jk (std::shared_ptr< VBase > v)
 Set the VBase object, say from SCF (except that wouldn't work, right?) More...
 
bool is_unstable () const
 Is the wavefunction stable ? More...
 
double get_eigval () const
 Get the eigenvalue for storage and comparison. More...
 
void set_convergence (double convergence)
 => Setters <= /// More...
 
void set_reference (std::shared_ptr< Wavefunction > reference)
 Update reference info. More...
 
virtual double compute_energy ()
 
SharedMatrix analyze ()
 
void rotate_orbs (double scale)
 

Protected Member Functions

void common_init ()
 
void print_header ()
 
void preiterations ()
 

Protected Attributes

std::vector< std::pair
< SharedMatrix, SharedMatrix > > 
vecs_
 
std::vector< double > vals_
 
bool unstable = false
 
double unstable_val = 0.0
 
std::pair< SharedMatrix,
SharedMatrix
unstable_vec
 
int print_
 
int bench_
 
int debug_
 
long int memory_
 
SharedMatrix Cocca_
 
SharedMatrix Coccb_
 
SharedMatrix Cvira_
 
SharedMatrix Cvirb_
 
SharedMatrix Ca_
 
SharedMatrix Cb_
 
std::shared_ptr< Vectoreps_occa_
 
std::shared_ptr< Vectoreps_vira_
 
std::shared_ptr< Vectoreps_occb_
 
std::shared_ptr< Vectoreps_virb_
 
std::shared_ptr< Wavefunctionreference_wavefunction_
 
std::shared_ptr< Moleculemolecule_
 
std::shared_ptr< BasisSetbasis_
 
SharedMatrix AO2USO_
 
Optionsoptions_
 
double convergence_
 How far to converge the two-norm of the residual. More...
 
std::shared_ptr< JKjk_
 Global JK object, built in preiterations, destroyed in postiterations. More...
 
std::shared_ptr< VBasev_
 
double Eref_
 

Constructor & Destructor Documentation

psi::scf::UStab::UStab ( SharedWavefunction  ref_wfn,
Options options 
)
psi::scf::UStab::~UStab ( )
virtual

Member Function Documentation

SharedMatrix psi::scf::UStab::analyze ( void  )
void psi::scf::UStab::common_init ( void  )
protected
double psi::scf::UStab::compute_energy ( )
virtual
double psi::scf::UStab::get_eigval ( ) const
inline

Get the eigenvalue for storage and comparison.

bool psi::scf::UStab::is_unstable ( ) const
inline

Is the wavefunction stable ?

std::shared_ptr<JK> psi::scf::UStab::jk ( ) const
inline

Gets a handle to the JK object, if built by preiterations.

void psi::scf::UStab::preiterations ( )
protected
void psi::scf::UStab::print_header ( )
protected
void psi::scf::UStab::rotate_orbs ( double  scale)
void psi::scf::UStab::set_convergence ( double  convergence)
inline

=> Setters <= ///

Set convergence behavior

void psi::scf::UStab::set_jk ( std::shared_ptr< JK jk)
inline

Set the JK object, say from SCF.

void psi::scf::UStab::set_jk ( std::shared_ptr< VBase v)
inline

Set the VBase object, say from SCF (except that wouldn't work, right?)

void psi::scf::UStab::set_reference ( std::shared_ptr< Wavefunction reference)

Update reference info.

std::shared_ptr<VBase> psi::scf::UStab::v ( ) const
inline

Gets a handle to the VBase object, if built by preiterations.

Member Data Documentation

SharedMatrix psi::scf::UStab::AO2USO_
protected
std::shared_ptr<BasisSet> psi::scf::UStab::basis_
protected
int psi::scf::UStab::bench_
protected
SharedMatrix psi::scf::UStab::Ca_
protected
SharedMatrix psi::scf::UStab::Cb_
protected
SharedMatrix psi::scf::UStab::Cocca_
protected
SharedMatrix psi::scf::UStab::Coccb_
protected
double psi::scf::UStab::convergence_
protected

How far to converge the two-norm of the residual.

SharedMatrix psi::scf::UStab::Cvira_
protected
SharedMatrix psi::scf::UStab::Cvirb_
protected
int psi::scf::UStab::debug_
protected
std::shared_ptr<Vector> psi::scf::UStab::eps_occa_
protected
std::shared_ptr<Vector> psi::scf::UStab::eps_occb_
protected
std::shared_ptr<Vector> psi::scf::UStab::eps_vira_
protected
std::shared_ptr<Vector> psi::scf::UStab::eps_virb_
protected
double psi::scf::UStab::Eref_
protected
std::shared_ptr<JK> psi::scf::UStab::jk_
protected

Global JK object, built in preiterations, destroyed in postiterations.

long int psi::scf::UStab::memory_
protected
std::shared_ptr<Molecule> psi::scf::UStab::molecule_
protected
Options& psi::scf::UStab::options_
protected
int psi::scf::UStab::print_
protected
std::shared_ptr<Wavefunction> psi::scf::UStab::reference_wavefunction_
protected
bool psi::scf::UStab::unstable = false
protected
double psi::scf::UStab::unstable_val = 0.0
protected
std::pair<SharedMatrix,SharedMatrix> psi::scf::UStab::unstable_vec
protected
std::shared_ptr<VBase> psi::scf::UStab::v_
protected
std::vector<double> psi::scf::UStab::vals_
protected
std::vector<std::pair<SharedMatrix,SharedMatrix> > psi::scf::UStab::vecs_
protected

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