Psi4
Public Member Functions | Protected Member Functions | Static Protected Member Functions | Protected Attributes | List of all members
psi::fisapt::FISAPT Class Reference

#include <fisapt.h>

Public Member Functions

 FISAPT (std::shared_ptr< Wavefunction > scf)
 Initialize an FISAPT object with an SCF reference. More...
 
 FISAPT (std::shared_ptr< Wavefunction > scf, Options &options)
 
virtual ~FISAPT ()
 
std::shared_ptr< Moleculemolecule ()
 Gogo! More...
 
void common_init ()
 Common initialization (bases, orbitals, eigenvalues, etc) More...
 
void print_header ()
 Print header, bases, sizes, etc. More...
 
void localize ()
 Localize the active occupied orbitals via IBO2. More...
 
void partition ()
 Partition the nuclei and electrons. More...
 
void overlap ()
 Build the overlap integrals S. More...
 
void kinetic ()
 Build the kinetic integrals T. More...
 
void nuclear ()
 Build the nuclear potentials V and interaction energies. More...
 
void coulomb ()
 Build the J/K potentials for C, D, and E. More...
 
void scf ()
 Solve the relaxed SCF equations for A0 and B0. More...
 
void freeze_core ()
 Freeze the core orbitals. More...
 
void unify ()
 Produce unified matrices for A', B', and C'. More...
 
void raw_plot (const std::string &filepath)
 Plot some analysis files. More...
 
void flocalize ()
 Localize. More...
 
void felst ()
 Electrostatics. More...
 
void fexch ()
 Exchange. More...
 
void find ()
 Induction. More...
 
void fdisp ()
 Dispersion. More...
 
void dHF ()
 Output. More...
 
void elst ()
 Electrostatics. More...
 
void exch ()
 Exchange. More...
 
void ind ()
 Induction. More...
 
void print_trailer ()
 Print SAPT results. More...
 
void disp (std::map< std::string, SharedMatrix > matrix_cache, std::map< std::string, SharedVector > vector_cache, bool do_print)
 Dispersion. More...
 
std::map< std::string, double > & scalars ()
 Return arrays. More...
 
std::map< std::string,
std::shared_ptr< Vector > > & 
vectors ()
 
std::map< std::string,
std::shared_ptr< Matrix > > & 
matrices ()
 

Protected Member Functions

std::shared_ptr< Matrixbuild_exch_ind_pot (std::map< std::string, std::shared_ptr< Matrix > > &vars)
 
std::shared_ptr< Matrixbuild_ind_pot (std::map< std::string, std::shared_ptr< Matrix > > &vars)
 

Static Protected Member Functions

static std::shared_ptr< Matrixextract_columns (const std::vector< int > &cols, std::shared_ptr< Matrix > A)
 Helper to extract columns from a matrix. More...
 

Protected Attributes

double sSAPT0_scale_
 
Optionsoptions_
 Global options object. More...
 
size_t doubles_
 Memory in doubles. More...
 
std::shared_ptr< Wavefunctionreference_
 Reference wavefunction. More...
 
std::shared_ptr< BasisSetprimary_
 Orbital Basis Set (full molecule) More...
 
std::shared_ptr< BasisSetdf_basis_scf_
 
std::shared_ptr< JKjk_
 Global JK object. More...
 
std::map< std::string, double > scalars_
 Map of scalars. More...
 
std::map< std::string,
std::shared_ptr< Vector > > 
vectors_
 Map of vectors. More...
 
std::map< std::string,
std::shared_ptr< Matrix > > 
matrices_
 Map of matrices. More...
 
std::shared_ptr< DFHelperdfh_
 

Constructor & Destructor Documentation

psi::fisapt::FISAPT::FISAPT ( std::shared_ptr< Wavefunction scf)

Initialize an FISAPT object with an SCF reference.

psi::fisapt::FISAPT::FISAPT ( std::shared_ptr< Wavefunction scf,
Options options 
)
psi::fisapt::FISAPT::~FISAPT ( )
virtual

Member Function Documentation

std::shared_ptr< Matrix > psi::fisapt::FISAPT::build_exch_ind_pot ( std::map< std::string, std::shared_ptr< Matrix > > &  vars)
protected
std::shared_ptr< Matrix > psi::fisapt::FISAPT::build_ind_pot ( std::map< std::string, std::shared_ptr< Matrix > > &  vars)
protected
void psi::fisapt::FISAPT::common_init ( )

Common initialization (bases, orbitals, eigenvalues, etc)

void psi::fisapt::FISAPT::coulomb ( )

Build the J/K potentials for C, D, and E.

void psi::fisapt::FISAPT::dHF ( )

Output.

Delta HF

void psi::fisapt::FISAPT::disp ( std::map< std::string, SharedMatrix matrix_cache,
std::map< std::string, SharedVector vector_cache,
bool  do_print 
)
void psi::fisapt::FISAPT::elst ( )

Electrostatics.

void psi::fisapt::FISAPT::exch ( )

Exchange.

std::shared_ptr< Matrix > psi::fisapt::FISAPT::extract_columns ( const std::vector< int > &  cols,
std::shared_ptr< Matrix A 
)
staticprotected

Helper to extract columns from a matrix.

Helper to drop a matrix to filepath/A->name().dat Helper to drop a vector to filepath/A->name().dat

void psi::fisapt::FISAPT::fdisp ( )
void psi::fisapt::FISAPT::felst ( )

Electrostatics.

void psi::fisapt::FISAPT::fexch ( )

Exchange.

void psi::fisapt::FISAPT::find ( )

Induction.

void psi::fisapt::FISAPT::flocalize ( )

Localize.

void psi::fisapt::FISAPT::freeze_core ( )

Freeze the core orbitals.

void psi::fisapt::FISAPT::ind ( )

Induction.

void psi::fisapt::FISAPT::kinetic ( )

Build the kinetic integrals T.

void psi::fisapt::FISAPT::localize ( )

Localize the active occupied orbitals via IBO2.

std::map<std::string, std::shared_ptr<Matrix> >& psi::fisapt::FISAPT::matrices ( )
inline
std::shared_ptr<Molecule> psi::fisapt::FISAPT::molecule ( )
inline

Gogo!

Get Molecule associated with FISAPT

void psi::fisapt::FISAPT::nuclear ( )

Build the nuclear potentials V and interaction energies.

Nuclear repulsion for A, B, C,

void psi::fisapt::FISAPT::overlap ( )

Build the overlap integrals S.

void psi::fisapt::FISAPT::partition ( )

Partition the nuclei and electrons.

void psi::fisapt::FISAPT::print_header ( )

Print header, bases, sizes, etc.

void psi::fisapt::FISAPT::print_trailer ( )

Print SAPT results.

void psi::fisapt::FISAPT::raw_plot ( const std::string &  filepath)

Plot some analysis files.

Zeroth-order wavefunctions

Fully interacting wavefunctions

std::map<std::string, double>& psi::fisapt::FISAPT::scalars ( )
inline

Return arrays.

void psi::fisapt::FISAPT::scf ( )

Solve the relaxed SCF equations for A0 and B0.

void psi::fisapt::FISAPT::unify ( )

Produce unified matrices for A', B', and C'.

std::map<std::string, std::shared_ptr<Vector> >& psi::fisapt::FISAPT::vectors ( )
inline

Member Data Documentation

std::shared_ptr<BasisSet> psi::fisapt::FISAPT::df_basis_scf_
protected
std::shared_ptr<DFHelper> psi::fisapt::FISAPT::dfh_
protected
size_t psi::fisapt::FISAPT::doubles_
protected

Memory in doubles.

std::shared_ptr<JK> psi::fisapt::FISAPT::jk_
protected

Global JK object.

std::map<std::string, std::shared_ptr<Matrix> > psi::fisapt::FISAPT::matrices_
protected

Map of matrices.

Options& psi::fisapt::FISAPT::options_
protected

Global options object.

std::shared_ptr<BasisSet> psi::fisapt::FISAPT::primary_
protected

Orbital Basis Set (full molecule)

std::shared_ptr<Wavefunction> psi::fisapt::FISAPT::reference_
protected

Reference wavefunction.

std::map<std::string, double> psi::fisapt::FISAPT::scalars_
protected

Map of scalars.

double psi::fisapt::FISAPT::sSAPT0_scale_
protected
std::map<std::string, std::shared_ptr<Vector> > psi::fisapt::FISAPT::vectors_
protected

Map of vectors.


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