Psi4
Public Member Functions | Public Attributes | Private Attributes | List of all members
psi::Process::Environment Class Reference

#include <process.h>

Public Member Functions

void initialize ()
 
std::shared_ptr< PointGroupparent_symmetry ()
 The symmetry of the molecule, before any displacements have been made. More...
 
void set_parent_symmetry (std::shared_ptr< PointGroup > pg)
 Set the "parent" symmetry. More...
 
void set_molecule (const std::shared_ptr< Molecule > &molecule)
 Set active molecule. More...
 
std::shared_ptr< Moleculemolecule () const
 Return active molecule. More...
 
void set_legacy_molecule (const std::shared_ptr< Molecule > &molecule)
 
std::shared_ptr< Moleculelegacy_molecule () const
 Return active molecule. More...
 
void set_legacy_wavefunction (const std::shared_ptr< Wavefunction > &wavefunction)
 Set wavefunction. More...
 
std::shared_ptr< Wavefunctionlegacy_wavefunction () const
 Get wavefunction. More...
 
void set_gradient (const SharedMatrix g)
 Set gradient manually. More...
 
SharedMatrix gradient () const
 Get gradient manually. More...
 
void set_frequencies (const std::shared_ptr< Vector > f)
 Set frequencies manually. More...
 
std::shared_ptr< Vectorfrequencies () const
 Get frequencies manually. More...
 
void set_efp (const std::shared_ptr< psi::efp::EFP > &efp)
 Set EFP. More...
 
std::shared_ptr< psi::efp::EFPget_efp () const
 Get EFP. More...
 
void set_efp_torque (const SharedMatrix g)
 Set EFP gradient manually. More...
 
SharedMatrix efp_torque () const
 Get EFP gradient manually. More...
 
int get_n_threads () const
 Number of threads per process. More...
 
void set_n_threads (int nthread)
 
size_t get_memory () const
 Memory in bytes. More...
 
void set_memory (size_t m)
 
std::string get_datadir () const
 PSIDATADIR. More...
 
void set_datadir (const std::string pdd)
 

Public Attributes

std::map< std::string, double > globals
 Map containing current energies. More...
 
std::map< std::string,
std::shared_ptr< Matrix > > 
arrays
 Map containing current arrays. More...
 
Options options
 "Global" liboptions object. More...
 

Private Attributes

std::map< std::string,
std::string > 
environment_
 
size_t memory_
 
int nthread_
 
std::string datadir_
 
std::shared_ptr< Moleculemolecule_
 
SharedMatrix gradient_
 
std::shared_ptr< efp::EFPefp_
 
SharedMatrix efp_torque_
 
std::shared_ptr< Vectorfrequencies_
 
std::shared_ptr< PointGroupparent_symmetry_
 
std::shared_ptr< Moleculelegacy_molecule_
 
std::shared_ptr< Wavefunctionlegacy_wavefunction_
 

Member Function Documentation

SharedMatrix psi::Process::Environment::efp_torque ( ) const
inline

Get EFP gradient manually.

std::shared_ptr<Vector> psi::Process::Environment::frequencies ( ) const
inline

Get frequencies manually.

std::string psi::Process::Environment::get_datadir ( ) const
inline

PSIDATADIR.

std::shared_ptr<psi::efp::EFP> psi::Process::Environment::get_efp ( ) const
inline

Get EFP.

size_t psi::Process::Environment::get_memory ( ) const

Memory in bytes.

int psi::Process::Environment::get_n_threads ( ) const

Number of threads per process.

SharedMatrix psi::Process::Environment::gradient ( ) const
inline

Get gradient manually.

void psi::Process::Environment::initialize ( )
std::shared_ptr< Molecule > psi::Process::Environment::legacy_molecule ( ) const

Return active molecule.

std::shared_ptr< Wavefunction > psi::Process::Environment::legacy_wavefunction ( ) const

Get wavefunction.

std::shared_ptr< Molecule > psi::Process::Environment::molecule ( ) const

Return active molecule.

std::shared_ptr<PointGroup> psi::Process::Environment::parent_symmetry ( )
inline

The symmetry of the molecule, before any displacements have been made.

void psi::Process::Environment::set_datadir ( const std::string  pdd)
inline
void psi::Process::Environment::set_efp ( const std::shared_ptr< psi::efp::EFP > &  efp)
inline

Set EFP.

void psi::Process::Environment::set_efp_torque ( const SharedMatrix  g)
inline

Set EFP gradient manually.

void psi::Process::Environment::set_frequencies ( const std::shared_ptr< Vector f)
inline

Set frequencies manually.

void psi::Process::Environment::set_gradient ( const SharedMatrix  g)
inline

Set gradient manually.

void psi::Process::Environment::set_legacy_molecule ( const std::shared_ptr< Molecule > &  molecule)

Temporary slots for legacy as a stop-gap Set active molecule

void psi::Process::Environment::set_legacy_wavefunction ( const std::shared_ptr< Wavefunction > &  wavefunction)

Set wavefunction.

void psi::Process::Environment::set_memory ( size_t  m)
void psi::Process::Environment::set_molecule ( const std::shared_ptr< Molecule > &  molecule)

Set active molecule.

void psi::Process::Environment::set_n_threads ( int  nthread)
void psi::Process::Environment::set_parent_symmetry ( std::shared_ptr< PointGroup pg)
inline

Set the "parent" symmetry.

Member Data Documentation

std::map<std::string, std::shared_ptr<Matrix> > psi::Process::Environment::arrays

Map containing current arrays.

std::string psi::Process::Environment::datadir_
private
std::shared_ptr<efp::EFP> psi::Process::Environment::efp_
private
SharedMatrix psi::Process::Environment::efp_torque_
private
std::map<std::string, std::string> psi::Process::Environment::environment_
private
std::shared_ptr<Vector> psi::Process::Environment::frequencies_
private
std::map<std::string, double> psi::Process::Environment::globals

Map containing current energies.

SharedMatrix psi::Process::Environment::gradient_
private
std::shared_ptr<Molecule> psi::Process::Environment::legacy_molecule_
private
std::shared_ptr<Wavefunction> psi::Process::Environment::legacy_wavefunction_
private
size_t psi::Process::Environment::memory_
private
std::shared_ptr<Molecule> psi::Process::Environment::molecule_
private
int psi::Process::Environment::nthread_
private
Options psi::Process::Environment::options

"Global" liboptions object.

std::shared_ptr<PointGroup> psi::Process::Environment::parent_symmetry_
private

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