mpqc.Chemistry.Basis.Gaussian

Classes
class	sc::GaussianBasisSet
	The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals. More...
class	sc::GaussianBasisSetMap
	A heavy-duty map from one GaussianBasisSet to another GaussianBasisSet. More...
class	sc::WriteBasisGrid
class	sc::GaussianShell
	A shell of Gaussian functions. More...

Functions
Ref< GaussianBasisSet >	sc::operator+ (const Ref< GaussianBasisSet > &A, const Ref< GaussianBasisSet > &B)
	Nonmember operator+ is more convenient to use than the member operator+.
int	sc::ishell_on_center (int icenter, const Ref< GaussianBasisSet > &bs, const GaussianShell &A)
	Find A in bs on center icenter and return its index.
std::vector< unsigned int >	sc::operator<< (const GaussianBasisSet &B, const GaussianBasisSet &A)
	computes a map from basis functions in A to the equivalent basis functions in B. More...
std::vector< int >	sc::map (const GaussianBasisSet &B, const GaussianBasisSet &A)
	same as operator<<, except A does not have to be contained in B, map[a] = -1 if function a is not in B
template<typename Filter >
GaussianShell	sc::filter (const GaussianShell &shell, Filter f)
	constructs a new GaussianShell from shell by applying Filter filter More...
void	sc::ToStateOut (const GaussianShell &s, StateOut &so, int &count)
	writes GaussianShell to sc::StateOut
void	sc::FromStateIn (GaussianShell &s, StateIn &si, int &count)
	reads GaussianShell from sc::StateIn

Detailed Description

Classes/functions related to Gaussian AO basis representations.

Function Documentation

filter()

template<typename Filter >

GaussianShell sc::filter	(	const GaussianShell &	shell,
		Filter	f
	)

constructs a new GaussianShell from shell by applying Filter filter

Template Parameters

Filter

boolear functor that returns true if contraction is to be kept, must provide bool Filter(const GaussianShell& shell, unsigned int contr)

Parameters

shell
f	Filter object

Returns

References sc::GaussianShell::am(), sc::GaussianShell::coefficient_unnorm_block(), sc::GaussianShell::exponents(), sc::GaussianShell::is_pure(), sc::GaussianShell::ncontraction(), and sc::GaussianShell::nprimitive().

operator<<()

std::vector<unsigned int> sc::operator<<	(	const GaussianBasisSet &	B,
		const GaussianBasisSet &	A
	)

computes a map from basis functions in A to the equivalent basis functions in B.

A must be contained in B, else will throw