SimpleSpinOrbitalBasis.hpp

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// This file is part of GQCG-GQCP.
//
// Copyright (C) 2017-2020  the GQCG developers
//
// GQCG-GQCP is free software: you can redistribute it and/or modify
// it under the terms of the GNU Lesser General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// GQCG-GQCP is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with GQCG-GQCP.  If not, see <http://www.gnu.org/licenses/>.
 
#pragma once
 
 
#include "Basis/ScalarBasis/ScalarBasis.hpp"
#include "Basis/SpinorBasis/SimpleSpinorBasis.hpp"
#include "Molecule/Molecule.hpp"
#include "Molecule/NuclearFramework.hpp"
 
 
namespace GQCP {
 
 
template <typename _ExpansionScalar, typename _Shell, typename _DerivedSpinOrbitalBasis>
class SimpleSpinOrbitalBasis:
    public SimpleSpinorBasis<_ExpansionScalar, _DerivedSpinOrbitalBasis> {
public:
    // The scalar type used to represent an expansion coefficient of the spin-orbitals in the underlying scalar orbitals: real or complex.
    using ExpansionScalar = _ExpansionScalar;
 
    // The type of shell that the underlying scalar basis contains.
    using Shell = _Shell;
 
    // The spin-orbital basis that derives from this class, enabling CRTP and compile-time polymorphism.
    using DerivedSpinOrbitalBasis = _DerivedSpinOrbitalBasis;
 
    // The type of the base spinor basis.
    using BaseSpinorBasis = SimpleSpinorBasis<ExpansionScalar, DerivedSpinOrbitalBasis>;
 
    // The type of transformation that is naturally related to the derived spin-orbital basis.
    using Transformation = typename SpinorBasisTraits<DerivedSpinOrbitalBasis>::Transformation;
 
 
protected:
    // The underlying scalar basis with respect to which the basis coefficients are expressed.
    ScalarBasis<Shell> scalar_basis;
 
 
public:
    /*
     *  MARK: Constructors
     */
 
    SimpleSpinOrbitalBasis(const ScalarBasis<Shell>& scalar_basis, const Transformation& C) :
        BaseSpinorBasis(C),
        scalar_basis {scalar_basis} {}
 
 
    SimpleSpinOrbitalBasis(const ScalarBasis<Shell>& scalar_basis) :
        SimpleSpinOrbitalBasis(scalar_basis, Transformation::Identity(scalar_basis.numberOfBasisFunctions())) {}
 
 
    SimpleSpinOrbitalBasis(const NuclearFramework& nuclear_framework, const std::string& basisset_name) :
        SimpleSpinOrbitalBasis(ScalarBasis<Shell>(nuclear_framework, basisset_name)) {}
 
 
    SimpleSpinOrbitalBasis(const Molecule& molecule, const std::string& basisset_name) :
        SimpleSpinOrbitalBasis(molecule.nuclearFramework(), basisset_name) {}
 
 
    template <typename Z = Shell>
    SimpleSpinOrbitalBasis(const Molecule& molecule, const std::string& basisset_name, const HomogeneousMagneticField& B,
                           typename std::enable_if<std::is_same<Z, LondonGTOShell>::value>::type* = 0) :
        SimpleSpinOrbitalBasis(ScalarBasis<Shell>(molecule.nuclearFramework(), basisset_name, B)) {}
 
 
    /*
     *  MARK: Scalar basis
     */
 
    const ScalarBasis<Shell>& scalarBasis() const { return this->scalar_basis; }
};
 
 
}  // namespace GQCP