Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | Private Member Functions | List of all members
psi::OEProp Class Reference

#include <oeprop.h>

Inheritance diagram for psi::OEProp:
psi::TaskListComputer

Public Member Functions

 OEProp (std::shared_ptr< Wavefunction > wfn)
 Constructor, uses globals. More...
 
virtual ~OEProp ()
 Destructor. More...
 
void oepy_add (const std::string &task)
 Python issue. More...
 
void oepy_compute ()
 
void oepy_set_title (const std::string &title)
 
void compute ()
 Compute and print/save the properties. More...
 
std::vector< double > const & Vvals () const
 
std::vector< double > const & Exvals () const
 
std::vector< double > const & Eyvals () const
 
std::vector< double > const & Ezvals () const
 
void set_wavefunction (std::shared_ptr< Wavefunction > wfn)
 
void set_restricted (bool restricted)
 
void set_epsilon_a (SharedVector epsilon_a)
 
void set_epsilon_b (SharedVector epsilon_a)
 
void set_Ca (SharedMatrix Ca)
 
void set_Cb (SharedMatrix Cb)
 
void set_Da_ao (SharedMatrix Da, int symmetry=0)
 
void set_Db_ao (SharedMatrix Db, int symmetry=0)
 
void set_Da_so (SharedMatrix Da)
 
void set_Db_so (SharedMatrix Db)
 
void set_Da_mo (SharedMatrix Da)
 
void set_Db_mo (SharedMatrix Db)
 
- Public Member Functions inherited from psi::TaskListComputer
void add (const std::string &task)
 Add a single task to the queue. More...
 
void add (std::vector< std::string > tasks)
 Add a set of tasks to the queue. More...
 
void clear ()
 Clear task queue. More...
 
void set_title (const std::string &title)
 Set title for use in saving information. More...
 
void set_print (int print)
 
void set_debug (int debug)
 
 TaskListComputer ()
 
virtual ~TaskListComputer ()
 

Protected Member Functions

void common_init ()
 Common initialization. More...
 
void print_header ()
 Print header and information. More...
 
void compute_dipole (bool transition=false)
 Compute dipole. More...
 
void compute_quadrupole (bool transition=false)
 Compute quadrupole. More...
 
void compute_multipoles (int order, bool transition=false)
 Compute arbitrary-order multipoles up to (and including) l=order. More...
 
void compute_mo_extents ()
 Compute mo extents. More...
 
void compute_mulliken_charges ()
 Compute Mulliken Charges. More...
 
void compute_lowdin_charges ()
 Compute Lowdin Charges. More...
 
void compute_mayer_indices ()
 Compute Mayer Bond Indices (non-orthogoal basis) More...
 
void compute_wiberg_lowdin_indices ()
 Compute Wiberg Bond Indices using Lowdin Orbitals (symmetrically orthogonal basis) More...
 
void compute_no_occupations ()
 Compute/display natural orbital occupations around the bandgap. Displays max_num above and below the bandgap. More...
 
void compute_electric_field_and_gradients ()
 
void compute_esp_at_nuclei ()
 Compute electrostatic potentials at the nuclei. More...
 
void compute_esp_over_grid ()
 Compute electrostatic potential at specified grid points. More...
 
void compute_field_over_grid ()
 Compute field at specified grid points. More...
 
Vector3 get_origin_from_environment () const
 
Vector3 compute_center (const double *property) const
 Computes the center for a given property, for the current molecule. Weighted center of geometry function. More...
 

Protected Attributes

std::shared_ptr< Wavefunctionwfn_
 The wavefunction object this Prop is built around. More...
 
MultipolePropCalc mpc_
 
PopulationAnalysisCalc pac_
 
ESPPropCalc epc_
 
int max_noon_ = 3
 
- Protected Attributes inherited from psi::TaskListComputer
int print_
 Print flag. More...
 
int debug_
 Debug flag. More...
 
std::string title_
 The title of this Prop object, for use in saving info. More...
 
std::set< std::string > tasks_
 The set of tasks to complete. More...
 

Private Member Functions

 OEProp ()
 Constructor, uses globals and Process::environment::reference wavefunction, Implementation does not exist. More...
 

Detailed Description

The OEProp object, computes arbitrary expectation values (scalars) analyses (typically vectors)

Constructor & Destructor Documentation

psi::OEProp::OEProp ( )
private

Constructor, uses globals and Process::environment::reference wavefunction, Implementation does not exist.

psi::OEProp::OEProp ( std::shared_ptr< Wavefunction wfn)

Constructor, uses globals.

psi::OEProp::~OEProp ( )
virtual

Destructor.

Member Function Documentation

void psi::OEProp::common_init ( )
protected

Common initialization.

void psi::OEProp::compute ( )
virtual

Compute and print/save the properties.

Implements psi::TaskListComputer.

Vector3 psi::OEProp::compute_center ( const double *  property) const
protected

Computes the center for a given property, for the current molecule. Weighted center of geometry function.

void psi::OEProp::compute_dipole ( bool  transition = false)
protected

Compute dipole.

void psi::OEProp::compute_electric_field_and_gradients ( )
protected

Compute electric field and electric field gradients, this function is missing, the declaration should be removed.

void psi::OEProp::compute_esp_at_nuclei ( )
protected

Compute electrostatic potentials at the nuclei.

void psi::OEProp::compute_esp_over_grid ( )
protected

Compute electrostatic potential at specified grid points.

void psi::OEProp::compute_field_over_grid ( )
protected

Compute field at specified grid points.

void psi::OEProp::compute_lowdin_charges ( )
protected

Compute Lowdin Charges.

void psi::OEProp::compute_mayer_indices ( )
protected

Compute Mayer Bond Indices (non-orthogoal basis)

void psi::OEProp::compute_mo_extents ( )
protected

Compute mo extents.

void psi::OEProp::compute_mulliken_charges ( )
protected

Compute Mulliken Charges.

void psi::OEProp::compute_multipoles ( int  order,
bool  transition = false 
)
protected

Compute arbitrary-order multipoles up to (and including) l=order.

void psi::OEProp::compute_no_occupations ( )
protected

Compute/display natural orbital occupations around the bandgap. Displays max_num above and below the bandgap.

void psi::OEProp::compute_quadrupole ( bool  transition = false)
protected

Compute quadrupole.

void psi::OEProp::compute_wiberg_lowdin_indices ( )
protected

Compute Wiberg Bond Indices using Lowdin Orbitals (symmetrically orthogonal basis)

std::vector<double> const& psi::OEProp::Exvals ( ) const
inline
std::vector<double> const& psi::OEProp::Eyvals ( ) const
inline
std::vector<double> const& psi::OEProp::Ezvals ( ) const
inline
Vector3 psi::OEProp::get_origin_from_environment ( ) const
protected
void psi::OEProp::oepy_add ( const std::string &  task)
inline

Python issue.

void psi::OEProp::oepy_compute ( )
inline
void psi::OEProp::oepy_set_title ( const std::string &  title)
inline
void psi::OEProp::print_header ( )
protectedvirtual

Print header and information.

Implements psi::TaskListComputer.

void psi::OEProp::set_Ca ( SharedMatrix  Ca)
void psi::OEProp::set_Cb ( SharedMatrix  Cb)
void psi::OEProp::set_Da_ao ( SharedMatrix  Da,
int  symmetry = 0 
)
void psi::OEProp::set_Da_mo ( SharedMatrix  Da)
void psi::OEProp::set_Da_so ( SharedMatrix  Da)
void psi::OEProp::set_Db_ao ( SharedMatrix  Db,
int  symmetry = 0 
)
void psi::OEProp::set_Db_mo ( SharedMatrix  Db)
void psi::OEProp::set_Db_so ( SharedMatrix  Db)
void psi::OEProp::set_epsilon_a ( SharedVector  epsilon_a)
void psi::OEProp::set_epsilon_b ( SharedVector  epsilon_a)
void psi::OEProp::set_restricted ( bool  restricted)
void psi::OEProp::set_wavefunction ( std::shared_ptr< Wavefunction wfn)
std::vector<double> const& psi::OEProp::Vvals ( ) const
inline

Member Data Documentation

ESPPropCalc psi::OEProp::epc_
protected
int psi::OEProp::max_noon_ = 3
protected
MultipolePropCalc psi::OEProp::mpc_
protected
PopulationAnalysisCalc psi::OEProp::pac_
protected
std::shared_ptr<Wavefunction> psi::OEProp::wfn_
protected

The wavefunction object this Prop is built around.


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