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

#include <deriv.h>

Public Member Functions

 Deriv (const std::shared_ptr< Wavefunction > &wave, char needed_irreps=0x1, bool project_out_translations=false, bool project_out_rotations=false)
 
void set_tpdm_presorted (bool val)
 
void set_ignore_reference (bool val)
 
void set_deriv_density_backtransformed (bool val)
 
SharedMatrix compute ()
 
const SharedMatrixone_electron ()
 
const SharedMatrixlagrangian ()
 
const SharedMatrixtwo_body ()
 
const SharedMatrixgradient ()
 

Private Attributes

const std::shared_ptr
< Wavefunction
wfn_
 
std::shared_ptr< IntegralFactoryintegral_
 
std::shared_ptr< BasisSetbasis_
 
std::shared_ptr< SOBasisSetsobasis_
 
std::shared_ptr< MatrixFactoryfactory_
 
std::shared_ptr< Moleculemolecule_
 
CdSalcList cdsalcs_
 
SharedMatrix P_2_
 
SharedMatrix W_2_
 
SharedMatrix SCF_D_
 
int natom_
 
bool tpdm_presorted_
 
bool deriv_density_backtransformed_
 
bool ignore_reference_
 
std::vector< SharedMatrixdH_
 
std::vector< SharedMatrixdS_
 
SharedMatrix opdm_contr_
 One-electron contribution to the gradient. More...
 
SharedMatrix opdm_ref_contr_
 Reference one-electron contribution to the gradient. More...
 
SharedMatrix x_contr_
 Overlap contribution to the gradient. More...
 
SharedMatrix x_ref_contr_
 Reference overlap contribution to the gradient. More...
 
SharedMatrix tpdm_contr_
 Two-electron contribution to the gradient. More...
 
SharedMatrix tpdm_ref_contr_
 Reference two-electron contribution to the gradient. More...
 
SharedMatrix gradient_
 Final gradient. More...
 

Constructor & Destructor Documentation

psi::Deriv::Deriv ( const std::shared_ptr< Wavefunction > &  wave,
char  needed_irreps = 0x1,
bool  project_out_translations = false,
bool  project_out_rotations = false 
)

Constructor for derivative object.

Parameters
waveWavefunction object to compute derivative for
needed_irrepsby default do A1 derivatives
project_out_translationsremove translations from the CdSalcs
project_out_rotationsremove rotations from the CdSalcs

Member Function Documentation

SharedMatrix psi::Deriv::compute ( )
const SharedMatrix& psi::Deriv::gradient ( )
inline
const SharedMatrix& psi::Deriv::lagrangian ( )
inline
const SharedMatrix& psi::Deriv::one_electron ( )
inline
void psi::Deriv::set_deriv_density_backtransformed ( bool  val)
inline
void psi::Deriv::set_ignore_reference ( bool  val)
inline
void psi::Deriv::set_tpdm_presorted ( bool  val)
inline
const SharedMatrix& psi::Deriv::two_body ( )
inline

Member Data Documentation

std::shared_ptr<BasisSet> psi::Deriv::basis_
private
CdSalcList psi::Deriv::cdsalcs_
private
bool psi::Deriv::deriv_density_backtransformed_
private
std::vector<SharedMatrix> psi::Deriv::dH_
private
std::vector<SharedMatrix> psi::Deriv::dS_
private
std::shared_ptr<MatrixFactory> psi::Deriv::factory_
private
SharedMatrix psi::Deriv::gradient_
private

Final gradient.

bool psi::Deriv::ignore_reference_
private
std::shared_ptr<IntegralFactory> psi::Deriv::integral_
private
std::shared_ptr<Molecule> psi::Deriv::molecule_
private
int psi::Deriv::natom_
private
SharedMatrix psi::Deriv::opdm_contr_
private

One-electron contribution to the gradient.

SharedMatrix psi::Deriv::opdm_ref_contr_
private

Reference one-electron contribution to the gradient.

SharedMatrix psi::Deriv::P_2_
private
SharedMatrix psi::Deriv::SCF_D_
private
std::shared_ptr<SOBasisSet> psi::Deriv::sobasis_
private
SharedMatrix psi::Deriv::tpdm_contr_
private

Two-electron contribution to the gradient.

bool psi::Deriv::tpdm_presorted_
private
SharedMatrix psi::Deriv::tpdm_ref_contr_
private

Reference two-electron contribution to the gradient.

SharedMatrix psi::Deriv::W_2_
private
const std::shared_ptr<Wavefunction> psi::Deriv::wfn_
private
SharedMatrix psi::Deriv::x_contr_
private

Overlap contribution to the gradient.

SharedMatrix psi::Deriv::x_ref_contr_
private

Reference overlap contribution to the gradient.


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