Public Member Functions | List of all members
psi::PW91_CFunctional Class Reference

#include <PW91_Cfunctional.h>

Inheritance diagram for psi::PW91_CFunctional:

Public Member Functions

 PW91_CFunctional ()
virtual ~PW91_CFunctional ()
virtual void compute_functional (const std::map< std::string, SharedVector > &in, const std::map< std::string, SharedVector > &out, int npoints, int deriv, double alpha)
- 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

Additional Inherited Members

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

Detailed Description

PW91_C MATLAB Autogenerated functional

Constructor & Destructor Documentation

psi::PW91_CFunctional::PW91_CFunctional ( )
psi::PW91_CFunctional::~PW91_CFunctional ( )

Member Function Documentation

void psi::PW91_CFunctional::compute_functional ( const std::map< std::string, SharedVector > &  in,
const std::map< std::string, SharedVector > &  out,
int  npoints,
int  deriv,
double  alpha 

Implements psi::Functional.

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