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

#include <oeprop.h>

Inheritance diagram for psi::ESPPropCalc:
psi::Prop

Public Member Functions

 ESPPropCalc (std::shared_ptr< Wavefunction > wfn)
 Constructor. More...
 
virtual ~ESPPropCalc ()
 Destructor. 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 compute_electric_field_and_gradients ()
 This function is missing, it should be removed until it is implemented. More...
 
std::shared_ptr< std::vector
< double > > 
compute_esp_at_nuclei (bool print_output=false, bool verbose=false)
 Compute electrostatic potentials at the nuclei. More...
 
void compute_esp_over_grid (bool print_output=false)
 Compute electrostatic potential at specified grid points. More...
 
void compute_field_over_grid (bool print_output=false)
 Compute field at specified grid points. More...
 
SharedVector compute_esp_over_grid_in_memory (SharedMatrix input_grid) const
 Compute electrostatic potential at grid points based on input grid, OpenMP version. input_grid is Nx3. More...
 
- 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...
 
std::string Da_name () const
 Density Matrix title, used for fallback naming of OEProp compute jobs. More...
 
SharedMatrix overlap_so ()
 

Protected Attributes

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
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...
 

Private Member Functions

 ESPPropCalc ()
 

Additional Inherited Members

- Protected Member Functions inherited from psi::Prop
void common_init ()
 Common initialization. More...
 

Detailed Description

ESPPropCalc

Class, which calculates multiple potentials based on a grid.

Historically this class was part of OEProp.

It is initialized with a wavefunction. environment variables. Most functions currently require a file "grid.dat" to be present. The functions generate their output on disk in files such as grid-esp.dat. No environment variables are populated.

If you are looking for previous OEProp functionality (i.e. output and environment exports) OEProp still contains all that.

Constructor & Destructor Documentation

psi::ESPPropCalc::ESPPropCalc ( )
private
psi::ESPPropCalc::ESPPropCalc ( std::shared_ptr< Wavefunction wfn)

Constructor.

psi::ESPPropCalc::~ESPPropCalc ( )
virtual

Destructor.

Member Function Documentation

void psi::ESPPropCalc::compute_electric_field_and_gradients ( )

This function is missing, it should be removed until it is implemented.

std::shared_ptr< std::vector< double > > psi::ESPPropCalc::compute_esp_at_nuclei ( bool  print_output = false,
bool  verbose = false 
)

Compute electrostatic potentials at the nuclei.

void psi::ESPPropCalc::compute_esp_over_grid ( bool  print_output = false)

Compute electrostatic potential at specified grid points.

SharedVector psi::ESPPropCalc::compute_esp_over_grid_in_memory ( SharedMatrix  input_grid) const

Compute electrostatic potential at grid points based on input grid, OpenMP version. input_grid is Nx3.

void psi::ESPPropCalc::compute_field_over_grid ( bool  print_output = false)

Compute field at specified grid points.

std::vector<double> const& psi::ESPPropCalc::Exvals ( ) const
inline
std::vector<double> const& psi::ESPPropCalc::Eyvals ( ) const
inline
std::vector<double> const& psi::ESPPropCalc::Ezvals ( ) const
inline
std::vector<double> const& psi::ESPPropCalc::Vvals ( ) const
inline

Member Data Documentation

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

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

std::vector<double> psi::ESPPropCalc::Eyvals_
protected
std::vector<double> psi::ESPPropCalc::Ezvals_
protected
std::vector<double> psi::ESPPropCalc::Vvals_
protected

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


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