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

#include <wpbec_functional.h>

Inheritance diagram for psi::wPBECFunctional:
psi::Functional

Public Types

enum  wPBEC_Type {
  null_wPBEC_type, pw92c_type, pw92c_sr_type, pbec_type,
  pbec_sr_type
}
 

Public Member Functions

 wPBECFunctional ()
 
virtual ~wPBECFunctional ()
 
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 set_wPBEC_type (wPBEC_Type type)
 
- Public Member Functions inherited from psi::Functional
 Functional ()
 
virtual ~Functional ()
 
const std::map< std::string,
double > & 
parameters ()
 
virtual void set_parameter (const std::string &key, double val)
 
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 pw92c_eps (double rho, double z, double *eps, double *eps_rho, double *eps_z)
 
void pw92c_sr_eps (double omega, double rho, double z, double *eps, double *eps_rho, double *eps_z, double *eps_sr, double *eps_sr_rho, double *eps_sr_z)
 
void pw92c_f (double rho, double z, double *f, double *f_rho, double *f_z)
 
void pbec_f (double rho, double z, double s, double *f, double *f_rho, double *f_z, double *f_s)
 
void pw92c_sr_f (double omega, double rho, double z, double *f, double *f_rho, double *f_z)
 
void pbec_sr_f (double omega, double rho, double z, double s, double *f, double *f_rho, double *f_z, double *f_s)
 
void common_init ()
 
- Protected Member Functions inherited from psi::Functional
void common_init ()
 

Protected Attributes

wPBEC_Type type_
 
- 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 correlation functional

Member Enumeration Documentation

Enumerator
null_wPBEC_type 
pw92c_type 
pw92c_sr_type 
pbec_type 
pbec_sr_type 

Constructor & Destructor Documentation

psi::wPBECFunctional::wPBECFunctional ( )
psi::wPBECFunctional::~wPBECFunctional ( )
virtual

Member Function Documentation

void psi::wPBECFunctional::common_init ( void  )
protected
void psi::wPBECFunctional::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::wPBECFunctional::pbec_f ( double  rho,
double  z,
double  s,
double *  f,
double *  f_rho,
double *  f_z,
double *  f_s 
)
protected
void psi::wPBECFunctional::pbec_sr_f ( double  omega,
double  rho,
double  z,
double  s,
double *  f,
double *  f_rho,
double *  f_z,
double *  f_s 
)
protected
void psi::wPBECFunctional::pw92c_eps ( double  rho,
double  z,
double *  eps,
double *  eps_rho,
double *  eps_z 
)
protected
void psi::wPBECFunctional::pw92c_f ( double  rho,
double  z,
double *  f,
double *  f_rho,
double *  f_z 
)
protected
void psi::wPBECFunctional::pw92c_sr_eps ( double  omega,
double  rho,
double  z,
double *  eps,
double *  eps_rho,
double *  eps_z,
double *  eps_sr,
double *  eps_sr_rho,
double *  eps_sr_z 
)
protected
void psi::wPBECFunctional::pw92c_sr_f ( double  omega,
double  rho,
double  z,
double *  f,
double *  f_rho,
double *  f_z 
)
protected
void psi::wPBECFunctional::set_wPBEC_type ( wPBEC_Type  type)
inline

Member Data Documentation

wPBEC_Type psi::wPBECFunctional::type_
protected

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