GQCP
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#include <ScalarBasis.hpp>
Public Types | |
using | Shell = _Shell |
using | Primitive = typename Shell::Primitive |
using | BasisFunction = typename Shell::BasisFunction |
Public Member Functions | |
ScalarBasis (const ShellSet< Shell > &shell_set) | |
template<typename Z = Shell> | |
ScalarBasis (const NuclearFramework &nuclear_framework, const std::string &basisset_name, typename std::enable_if< std::is_same< Z, GTOShell >::value >::type *=0) | |
template<typename Z = Shell> | |
ScalarBasis (const Molecule &molecule, const std::string &basisset_name, typename std::enable_if< std::is_same< Z, GTOShell >::value >::type *=0) | |
template<typename Z = Shell> | |
ScalarBasis (const NuclearFramework &nuclear_framework, const std::string &basisset_name, const HomogeneousMagneticField &B, typename std::enable_if< std::is_same< Z, LondonGTOShell >::value >::type *=0) | |
template<typename Z = Shell> | |
ScalarBasis (const Molecule &molecule, const std::string &basisset_name, const HomogeneousMagneticField &B, typename std::enable_if< std::is_same< Z, LondonGTOShell >::value >::type *=0) | |
const ShellSet< Shell > & | shellSet () const |
std::vector< BasisFunction > | basisFunctions () const |
size_t | numberOfBasisFunctions () const |
std::vector< size_t > | basisFunctionIndices (const std::function< bool(const Shell &)> &selector) const |
std::vector< size_t > | basisFunctionIndices (const std::function< bool(const BasisFunction &)> &selector) const |
A class that represents a scalar basis: it represents a collection of scalar basis functions. It provides an interface to obtain basis functions and calculate integrals over the shell type.
_Shell | The type of shell that this scalar basis contains. |
using GQCP::ScalarBasis< _Shell >::BasisFunction = typename Shell::BasisFunction |
using GQCP::ScalarBasis< _Shell >::Primitive = typename Shell::Primitive |
using GQCP::ScalarBasis< _Shell >::Shell = _Shell |
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shell_set | A collection of shells that represents this scalar basis. |
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Construct a scalar basis by placing shells corresponding to the basisset specification on every nucleus of the nuclear framework.
nuclear_framework | The nuclear framework containing the nuclei on which the shells should be centered. |
basisset_name | The name of the basisset, e.g. "STO-3G". |
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Construct a scalar basis by placing shells corresponding to the basisset specification on every nucleus of the molecule.
molecule | The molecule containing the nuclei on which the shells should be centered. |
basisset_name | The name of the basisset, e.g. "STO-3G". |
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Construct a scalar basis by placing gauge-including shells corresponding to the basisset specification on every nucleus of the nuclear framework.
nuclear_framework | The nuclear framework containing the nuclei on which the shells should be centered. |
basisset_name | The name of the basisset, e.g. "STO-3G". |
B | The homogeneous magnetic field. |
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Construct a scalar basis by placing gauge-including shells corresponding to the basisset specification on every nucleus of the molecule.
molecule | The molecule containing the nuclei on which the shells should be centered. |
basisset_name | The name of the basisset, e.g. "STO-3G". |
B | The homogeneous magnetic field. |
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Find the basis function indices selected by a given selector.
selector | A function that returns true if the basis function index should be included. |
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Find the basis function indices selected by a given selector.
selector | A function that returns true if the basis function indices of a particular shell should be included. |
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