LIBINT  2.1.0-stable
Public Types | Public Member Functions | Static Public Attributes | Friends | List of all members
libint2::SHGF Class Reference

Solid-Harmonic Gaussian Function. More...

#include <bfset.h>

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Public Types

typedef SHGF iter_type
 As far as SetIterator is concerned, SHGF is a set of one SHGF.
 
typedef IncableBFSet parent_type
 
- Public Types inherited from libint2::Hashable< unsigned, ComputeKey >
typedef KeyTraits< unsigned >::ReturnType KeyReturnType
 

Public Member Functions

 SHGF ()
 How to return key. More...
 
 SHGF (unsigned int qn[3])
 
 SHGF (const SHGF &)
 
 SHGF (const ConstructablePolymorphically &)
 
SHGFoperator= (const SHGF &)
 assignment
 
const OriginDerivativederiv () const
 
OriginDerivativederiv ()
 
const std::string label () const
 Return a compact label.
 
unsigned int num_bf () const
 Returns the number of basis functions in the set (always 1)
 
unsigned int qn (unsigned int xyz) const
 Returns the angular momentum.
 
bool operator== (const SHGF &) const
 Comparison operator.
 
void inc (unsigned int xyz, unsigned int c=1u)
 Implementation of IncableBFSet::inc().
 
void dec (unsigned int xyz, unsigned int c=1u)
 Implementation of IncableBFSet::dec().
 
unsigned int norm () const
 Implements IncableBFSet::norm()
 
unsigned key () const
 Implements Hashable<unsigned>::key()
 
void print (std::ostream &os=std::cout) const
 Print out the content.
 
- Public Member Functions inherited from libint2::IncableBFSet
bool zero () const
 norm() == 0
 
bool valid () const
 Return false if this object is invalid.
 
- Public Member Functions inherited from libint2::Contractable< SHGF >
 Contractable (const Contractable &source)
 
Contractableoperator= (const Contractable &source)
 
bool contracted () const
 
void uncontract ()
 
void contract ()
 

Static Public Attributes

static const unsigned max_num_qn = ((1 + (SHGShell::max_qn+1)) * (2 + (SHGShell::max_qn+1)) * (3 + (SHGShell::max_qn+1)) /6)
 The range of keys is [0,max_key). More...
 
static const unsigned max_key = 2 * OriginDerivative::max_key * max_num_qn
 

Friends

SHGF operator+ (const SHGF &A, const SHGF &B)
 
SHGF operator- (const SHGF &A, const SHGF &B)
 

Additional Inherited Members

- Static Public Member Functions inherited from libint2::Contractable< SHGF >
static void set_contracted_default_value (bool dv)
 
- Protected Member Functions inherited from libint2::IncableBFSet
void invalidate ()
 make this object invalid
 
- Protected Attributes inherited from libint2::Hashable< unsigned, ComputeKey >
KeyStore< unsigned, OwnKey< KeyMP >::result > key_
 

Detailed Description

Solid-Harmonic Gaussian Function.

Constructor & Destructor Documentation

libint2::SHGF::SHGF ( )

How to return key.

Default constructor makes an s-type Gaussian

Member Data Documentation

const unsigned libint2::SHGF::max_num_qn = ((1 + (SHGShell::max_qn+1)) * (2 + (SHGShell::max_qn+1)) * (3 + (SHGShell::max_qn+1)) /6)
static

The range of keys is [0,max_key).

The formula is easily derived by summing (L+1)(L+2)/2 up to SHGShell::max_key The factor of 2 to account for contracted vs. uncontracted basis functions The factor of OriginDerivative::max_key to account for derivatives


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