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

#include <wpbex_functional.h>

Inheritance diagram for psi::wPBEXFunctional:
psi::Functional

Public Member Functions

 wPBEXFunctional ()
 
virtual ~wPBEXFunctional ()
 
virtual void set_parameter (const std::string &key, double val)
 
virtual void compute_functional (const std::map< std::string, SharedVector > &in, const std::map< std::string, SharedVector > &out, int npoints, int deriv, double alpha)
 
void compute_sigma_functional (const std::map< std::string, SharedVector > &in, const std::map< std::string, SharedVector > &out, int npoints, int deriv, double alpha, bool spin)
 
void set_B88 (bool B88)
 
bool B88 () const
 
- Public Member Functions inherited from psi::Functional
 Functional ()
 
virtual ~Functional ()
 
const std::map< std::string,
double > & 
parameters ()
 
void set_gga (bool gga)
 
void set_meta (bool meta)
 
void set_alpha (double alpha)
 
void set_omega (double omega)
 
void set_name (const std::string &name)
 
void set_description (const std::string &description)
 
void set_citation (const std::string &citation)
 
void set_lsda_cutoff (double cut)
 
void set_meta_cutoff (double cut)
 
std::string name () const
 
std::string description () const
 
std::string citation () const
 
bool is_meta () const
 
bool is_gga () const
 
bool is_lrc () const
 
double alpha () const
 
double omega () const
 
double lsda_cutoff () const
 
double meta_cutoff () const
 
virtual void print (std::string OutFileRMR="outfile", int print=1) const
 
void py_print () const
 
void py_print_detail (int level) const
 

Protected Member Functions

void hjs_F (double s, double nu, double *F, double *F_s, double *F_nu)
 
void common_init ()
 
- Protected Member Functions inherited from psi::Functional
void common_init ()
 

Protected Attributes

double _K0_
 
double _k0_
 
double _s0_
 
double _pi12_
 
double _s_min_tol_
 
double _nu_min_tol_
 
double _A_
 
double _B_
 
double _C_
 
double _D_
 
double _E_
 
std::vector< double > _Ha_
 
std::vector< double > _Hb_
 
bool B88_
 
- Protected Attributes inherited from psi::Functional
double alpha_
 
double omega_
 
std::string name_
 
std::string description_
 
std::string citation_
 
bool gga_
 
bool meta_
 
bool lrc_
 
std::map< std::string, double > parameters_
 
double lsda_cutoff_
 
double meta_cutoff_
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::Functional
static std::shared_ptr
< Functional
build_base (const std::string &alias)
 

Detailed Description

Short-range PBE functional Following HJS notation of J. Chem. Phys., 128, 194105

Constructor & Destructor Documentation

psi::wPBEXFunctional::wPBEXFunctional ( )
psi::wPBEXFunctional::~wPBEXFunctional ( )
virtual

Member Function Documentation

bool psi::wPBEXFunctional::B88 ( ) const
inline
void psi::wPBEXFunctional::common_init ( void  )
protected
void psi::wPBEXFunctional::compute_functional ( const std::map< std::string, SharedVector > &  in,
const std::map< std::string, SharedVector > &  out,
int  npoints,
int  deriv,
double  alpha 
)
virtual

Implements psi::Functional.

void psi::wPBEXFunctional::compute_sigma_functional ( const std::map< std::string, SharedVector > &  in,
const std::map< std::string, SharedVector > &  out,
int  npoints,
int  deriv,
double  alpha,
bool  spin 
)
void psi::wPBEXFunctional::hjs_F ( double  s,
double  nu,
double *  F,
double *  F_s,
double *  F_nu 
)
protected
void psi::wPBEXFunctional::set_B88 ( bool  B88)
inline
void psi::wPBEXFunctional::set_parameter ( const std::string &  key,
double  val 
)
virtual

Reimplemented from psi::Functional.

Member Data Documentation

double psi::wPBEXFunctional::_A_
protected
double psi::wPBEXFunctional::_B_
protected
double psi::wPBEXFunctional::_C_
protected
double psi::wPBEXFunctional::_D_
protected
double psi::wPBEXFunctional::_E_
protected
std::vector<double> psi::wPBEXFunctional::_Ha_
protected
std::vector<double> psi::wPBEXFunctional::_Hb_
protected
double psi::wPBEXFunctional::_K0_
protected
double psi::wPBEXFunctional::_k0_
protected
double psi::wPBEXFunctional::_nu_min_tol_
protected
double psi::wPBEXFunctional::_pi12_
protected
double psi::wPBEXFunctional::_s0_
protected
double psi::wPBEXFunctional::_s_min_tol_
protected
bool psi::wPBEXFunctional::B88_
protected

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