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

#include <oeprop.h>

Inheritance diagram for psi::OEProp:
psi::Prop

Public Member Functions

 OEProp (std::shared_ptr< Wavefunction > wfn)
 Constructor, uses globals. More...
 
 OEProp ()
 Constructor, uses globals and Process::environment::reference wavefunction. 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 > Vvals () const
 
std::vector< double > Exvals () const
 
std::vector< double > Eyvals () const
 
std::vector< double > Ezvals () const
 
- Public Member Functions inherited from psi::Prop
 Prop (std::shared_ptr< Wavefunction > wfn)
 Build a Prop object with C, epsilon, and restricted buit from wfn. More...
 
virtual ~Prop ()
 Virtual destructor. More...
 
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)
 
SharedVector epsilon_a ()
 The alpha eigenvalues in the MO basis (used to form Pitzer ordering) More...
 
SharedVector epsilon_b ()
 The alpha eigenvalues in the MO basis (used to form Pitzer ordering) More...
 
SharedMatrix Ca_so ()
 The alpha C matrix in the SO basis. More...
 
SharedMatrix Cb_so ()
 The beta C matrix in the SO basis. More...
 
SharedMatrix Ca_ao ()
 The alpha C matrix in the AO (Spherical Harmonics, C1) basis. Ordered by eigenvalue. More...
 
SharedMatrix Cb_ao ()
 The beta C matrix in the AO (Spherical Harmonics, C1) basis. Ordered by eigenvalue. More...
 
SharedMatrix Da_ao ()
 The alpha density matrix in the AO (Spherical Harmonics, C1) basis. More...
 
SharedMatrix Db_ao ()
 The beta density matrix in the AO (Spherical Harmonics, C1) basis. More...
 
SharedMatrix Da_so ()
 The alpha density matrix in the SO basis. More...
 
SharedMatrix Db_so ()
 The beta density matrix in the SO basis. More...
 
SharedMatrix Da_mo ()
 The alpha density matrix in the MO basis. More...
 
SharedMatrix Db_mo ()
 The beta density matrix in the MO basis. More...
 
SharedMatrix Dt_so (bool total=true)
 The total/spin density matrix in the ao basis, depending on if true or false. More...
 
SharedMatrix Dt_mo (bool total=true)
 The total/spin density matrix in the ao basis, depending on if true or false. More...
 
std::pair< SharedMatrix,
SharedVector
Na_mo ()
 The alpha natural orbital occupations and orbitals in the MO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Nb_mo ()
 The beta natural orbital occupations and orbitals in the MO basis. Throws if restricted. More...
 
std::pair< SharedMatrix,
SharedVector
Nt_mo ()
 The total natural orbital occupations and orbitals in the MO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Na_so ()
 The alpha natural orbital occupations and orbitals in the SO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Nb_so ()
 The beta natural orbital occupations and orbitals in the SO basis. Throws if restricted. More...
 
std::pair< SharedMatrix,
SharedVector
Nt_so ()
 The total natural orbital occupations and orbitals in the SO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Na_ao ()
 The alpha natural orbital occupations and orbitals in the AO basis. More...
 
std::pair< SharedMatrix,
SharedVector
Nb_ao ()
 The beta natural orbital occupations and orbitals in the AO basis. Throws if restricted. More...
 
std::pair< SharedMatrix,
SharedVector
Nt_ao ()
 The total natural orbital occupations and orbitals in the AO basis. More...
 
SharedMatrix overlap_so ()
 
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)
 

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 ()
 Compute electric field and electric field gradients. More...
 
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 compute_center (const double *property) const
 Computes the center for a given property, for the current molecule. More...
 
- Protected Member Functions inherited from psi::Prop
void common_init ()
 Common initialization. More...
 

Protected Attributes

Vector3 origin_
 The center about which properties are computed. More...
 
bool origin_preserves_symmetry_
 Whether the origin is on a symmetry axis or not. More...
 
std::vector< double > Vvals_
 The ESP in a.u., computed at each grid point. More...
 
std::vector< double > Exvals_
 The field components in a.u. computed at each grid point. More...
 
std::vector< double > Eyvals_
 
std::vector< double > Ezvals_
 
- Protected Attributes inherited from psi::Prop
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...
 
std::shared_ptr< Wavefunctionwfn_
 The wavefunction object this Prop is built around. More...
 
std::shared_ptr< BasisSetbasisset_
 The basisset for this wavefunction. More...
 
bool same_orbs_
 Is this wavefunction object spin-restricted? (Actually closed-shell, but this is wavefunction's convention) More...
 
bool same_dens_
 
std::shared_ptr< IntegralFactoryintegral_
 The integral factory for this wavefunction's basisset. More...
 
std::shared_ptr< MatrixFactoryfactory_
 The matrix factory for this wavefunction's basisset (SO) More...
 
SharedMatrix AO2USO_
 The AO to USO matrix. More...
 
SharedVector epsilon_a_
 The alpha eigenvalues in the MO basis (used to form Pitzer ordering) More...
 
SharedVector epsilon_b_
 The alpha eigenvalues in the MO basis (used to form Pitzer ordering) More...
 
SharedMatrix Da_so_
 The alpha density matrix in the SO basis. More...
 
SharedMatrix Db_so_
 The beta density matrix in the SO basis. More...
 
SharedMatrix Ca_so_
 The alpha C matrix in the SO basis. More...
 
SharedMatrix Cb_so_
 The beta C matrix in the SO basis. More...
 
int max_noon_ = 3
 

Detailed Description

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

Constructor & Destructor Documentation

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

Constructor, uses globals.

psi::OEProp::OEProp ( )

Constructor, uses globals and Process::environment::reference wavefunction.

psi::OEProp::~OEProp ( )
virtual

Destructor.

Member Function Documentation

void psi::OEProp::common_init ( void  )
protected

Common initialization.

void psi::OEProp::compute ( )
virtual

Compute and print/save the properties.

Implements psi::Prop.

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

Computes the center for a given property, for the current molecule.

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.

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> psi::OEProp::Exvals ( ) const
inline
std::vector<double> psi::OEProp::Eyvals ( ) const
inline
std::vector<double> psi::OEProp::Ezvals ( ) const
inline
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::Prop.

std::vector<double> psi::OEProp::Vvals ( ) const
inline

Member Data Documentation

std::vector<double> psi::OEProp::Exvals_
protected

The field components in a.u. computed at each grid point.

std::vector<double> psi::OEProp::Eyvals_
protected
std::vector<double> psi::OEProp::Ezvals_
protected
Vector3 psi::OEProp::origin_
protected

The center about which properties are computed.

bool psi::OEProp::origin_preserves_symmetry_
protected

Whether the origin is on a symmetry axis or not.

std::vector<double> psi::OEProp::Vvals_
protected

The ESP in a.u., computed at each grid point.


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