LIBINT  2.6.0
Public Types | Public Member Functions | Static Public Member Functions | Static Public Attributes | Friends | List of all members
libint2::CGShell Class Reference

3D Cartesian Gaussian Shell More...

#include <bfset.h>

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Public Types

typedef CGF iter_type
 As far as SetIterator is concerned, CGShell is a set of CGFs.
 
typedef IncableBFSet parent_type
 
- Public Types inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >
typedef KeyTraits< LIBINT2_UINT_LEAST64 >::ReturnType KeyReturnType
 

Public Member Functions

 CGShell ()
 Default constructor creates an s-type shell.
 
 CGShell (unsigned int qn, bool pure_sh=false)
 
 CGShell (const CGShell &)
 
CGShelloperator= (const CGShell &)
 
const OriginDerivative< 3u > & deriv () const
 
OriginDerivative< 3u > & deriv ()
 
std::string label () const
 Return a compact label.
 
unsigned int num_bf () const
 Returns the number of basis functions in the set.
 
unsigned int qn (unsigned int xyz=0) const
 Returns the angular momentum.
 
unsigned int operator[] (unsigned int xyz) const
 returns the angular momentum
 
bool operator== (const CGShell &) const
 Comparison operator.
 
bool pure_sh () const
 contains only solid harmonics with the same quantum number as this shell? (this may permit simplified RR to be used – obviously must transform to solid harmonics later)
 
void pure_sh (bool p)
 
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()
 
LIBINT2_UINT_LEAST64 key () const
 Implements Hashable<LIBINT2_UINT_LEAST64>::key()
 
void print (std::ostream &os=std::cout) const
 Print out the content.
 
bool is_unit () const
 
- 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< CGShell >
 Contractable (const Contractable &source)
 
Contractableoperator= (const Contractable &source)
 
bool contracted () const
 
void uncontract ()
 
void contract ()
 

Static Public Member Functions

static CGShell unit ()
 returns the unit shell (exponent=0, am=0, indicated by pure_sh=true)
 
- Static Public Member Functions inherited from libint2::Contractable< CGShell >
static void set_contracted_default_value (bool dv)
 

Static Public Attributes

static const LIBINT2_UINT_LEAST64 max_qn = LIBINT_CARTGAUSS_MAX_AM
 
static const LIBINT2_UINT_LEAST64 max_key = OriginDerivative<3u>::max_key * 2 * (max_qn + 1) * 2 + 1
 The range of keys is [0,max_key] deriv_key_range = OriginDerivative<3u>::max_key contracted = 2 (yes or no) qn_range = max_qn + 1 puresh_key_range = 2 +1 to account for the unit shell.
 

Friends

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

Additional Inherited Members

- Protected Member Functions inherited from libint2::IncableBFSet
void invalidate ()
 make this object invalid
 
- Protected Attributes inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >
KeyStore< LIBINT2_UINT_LEAST64, OwnKey< KeyMP >::result > key_
 

Detailed Description

3D Cartesian Gaussian Shell

Member Function Documentation

◆ pure_sh()

void libint2::CGShell::pure_sh ( bool  p)
inline
Parameters
pif true, will assume to contain only solid harmonics of the same quantum number as this shell

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