libint2::OriginDerivative< NDIM > Class Template Reference

Represents cartesian derivatives of atom-centered basis functions. More...

#include <bfset.h>

Inheritance diagram for libint2::OriginDerivative< NDIM >:

Collaboration diagram for libint2::OriginDerivative< NDIM >:

Public Member Functions
	OriginDerivative (const OriginDerivative &other)
OriginDerivative &	operator= (const OriginDerivative &other)
OriginDerivative &	operator+= (const OriginDerivative &other)
OriginDerivative &	operator-= (const OriginDerivative &other)
unsigned int	d (unsigned int xyz) const
	returns the number of quanta along xyz
unsigned int	operator[] (unsigned int xyz) const
	returns the number of quanta along xyz
void	inc (unsigned int xyz, unsigned int c=1u)
	Add c quanta along xyz.
void	dec (unsigned int xyz, unsigned int c=1u)
	Subtract c quanta along xyz.
unsigned int	norm () const
	Returns the norm of the quantum numbers.
bool	zero () const
	norm() == 0
bool	valid () const
	Return false if this object is invalid.
LIBINT2_UINT_LEAST64	key () const override
	Implements Hashable<unsigned>::key()
std::string	label () const
	Return a compact label.
void	print (std::ostream &os=std::cout) const
	Print out the content.

Static Public Attributes
static const unsigned	max_deriv = 4
static const unsigned	max_key
	The range of keys is [0,max_key).

Protected Member Functions
void	invalidate ()
	make this object invalid

Additional Inherited Members
Public Types inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >
typedef KeyTraits< LIBINT2_UINT_LEAST64 >::ReturnType	KeyReturnType
Protected Attributes inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >
KeyStore< LIBINT2_UINT_LEAST64, OwnKey< KeyMP >::result >	key_

Detailed Description

template<unsigned NDIM = 3>
class libint2::OriginDerivative< NDIM >

Represents cartesian derivatives of atom-centered basis functions.

Member Function Documentation

dec()

template<unsigned NDIM = 3>

void libint2::OriginDerivative< NDIM >::dec ( unsigned int xyz, unsigned int c = 1u )

inline

Subtract c quanta along xyz.

If impossible, invalidate the object, but do not change its quanta!

key()

template<unsigned NDIM = 3>

LIBINT2_UINT_LEAST64 libint2::OriginDerivative< NDIM >::key ( ) const

inlineoverridevirtual

Implements Hashable<unsigned>::key()

Implements libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >.

References libint2::OriginDerivative< NDIM >::key(), and libint2::OriginDerivative< NDIM >::max_key.

Referenced by libint2::SHGF::key(), libint2::OriginDerivative< NDIM >::key(), libint2::CGShell::key(), libint2::CGF::key(), libint2::CGF1d< Axis >::key(), and libint2::CGShell1d< Axis >::key().

Member Data Documentation

max_key

template<unsigned NDIM = 3>

const unsigned libint2::OriginDerivative< NDIM >::max_key

static

Initial value:

=
      NDIM == 3 ? (1 + max_deriv) * (2 + max_deriv) * (3 + max_deriv) / 6
                : (1 + max_deriv)

The range of keys is [0,max_key).

Note

for NDIM=3 the formula is easily derived by summing (L+1)(L+2)/2 up to max_deriv

Referenced by libint2::OriginDerivative< NDIM >::key().

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

• bfset.h