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MPQC 3.0.0-alpha
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Classes/functions related to Gaussian AO basis representations. More...
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. | |
| 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 | |
| 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 | |
Classes/functions related to Gaussian AO basis representations.
| GaussianShell sc::filter | ( | const GaussianShell & | shell, |
| Filter | f ) |
constructs a new GaussianShell from shell by applying Filter filter
| Filter | boolear functor that returns true if contraction is to be kept, must provide bool Filter(const GaussianShell& shell, unsigned int contr) |
| shell | |
| f | Filter object |
References sc::GaussianShell::am(), sc::GaussianShell::coefficient_unnorm_block(), sc::GaussianShell::exponents(), sc::GaussianShell::is_pure(), sc::GaussianShell::ncontraction(), and sc::GaussianShell::nprimitive().
| 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