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

#include <fdds_disp.h>

Public Member Functions

 FDDS_Dispersion (std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary, std::map< std::string, SharedMatrix > matrix_cache, std::map< std::string, SharedVector > vector_cache)
 
 ~FDDS_Dispersion ()
 
std::vector< SharedMatrixproject_densities (std::vector< SharedMatrix > dens)
 
SharedMatrix form_unc_amplitude (std::string monomer, double omega)
 
SharedMatrix metric ()
 
SharedMatrix metric_inv ()
 
SharedMatrix aux_overlap ()
 

Protected Attributes

std::shared_ptr< BasisSetprimary_
 
std::shared_ptr< BasisSetauxiliary_
 
SharedMatrix metric_inv_
 
SharedMatrix metric_
 
SharedMatrix aux_overlap_
 
std::shared_ptr< DF_Helperdfh_
 
std::map< std::string,
SharedMatrix
matrix_cache_
 
std::map< std::string,
SharedVector
vector_cache_
 

Constructor & Destructor Documentation

psi::sapt::FDDS_Dispersion::FDDS_Dispersion ( std::shared_ptr< BasisSet primary,
std::shared_ptr< BasisSet auxiliary,
std::map< std::string, SharedMatrix matrix_cache,
std::map< std::string, SharedVector vector_cache 
)

Constructs the FDDS_Dispersion object.

Parameters
primaryThe primary basis
auxiliaryThe auxiliary basis
cacheA data cache containing "Cocc_A", "Cvir_A", "eps_occ_A", "eps_vir_A", "Cocc_B", "Cvir_B", "eps_occ_B", "eps_vir_B" quantities
psi::sapt::FDDS_Dispersion::~FDDS_Dispersion ( )

Member Function Documentation

SharedMatrix psi::sapt::FDDS_Dispersion::aux_overlap ( )
inline

Returns the auxiliary overlap matrix

Returns
Overlap
SharedMatrix psi::sapt::FDDS_Dispersion::form_unc_amplitude ( std::string  monomer,
double  omega 
)

Forms the uncoupled amplitude Qia,Eia,Pia->PQ

Parameters
monomerMonomer "A" or "B"
omegaTime dependent value
Returns
"PQ" amplitude tensor
SharedMatrix psi::sapt::FDDS_Dispersion::metric ( )
inline

Returns the metric matrix

Returns
Metric
SharedMatrix psi::sapt::FDDS_Dispersion::metric_inv ( )
inline

Returns the metric_inv matrix

Returns
Metric
std::vector< SharedMatrix > psi::sapt::FDDS_Dispersion::project_densities ( std::vector< SharedMatrix dens)

Projects the densities from primary AO space to auxiliary AO space

Parameters
densVector of densities to transform
Returns
axu_dens Vector of transformed densities

Member Data Documentation

SharedMatrix psi::sapt::FDDS_Dispersion::aux_overlap_
protected
std::shared_ptr<BasisSet> psi::sapt::FDDS_Dispersion::auxiliary_
protected
std::shared_ptr<DF_Helper> psi::sapt::FDDS_Dispersion::dfh_
protected
std::map<std::string, SharedMatrix> psi::sapt::FDDS_Dispersion::matrix_cache_
protected
SharedMatrix psi::sapt::FDDS_Dispersion::metric_
protected
SharedMatrix psi::sapt::FDDS_Dispersion::metric_inv_
protected
std::shared_ptr<BasisSet> psi::sapt::FDDS_Dispersion::primary_
protected
std::map<std::string, SharedVector> psi::sapt::FDDS_Dispersion::vector_cache_
protected

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