Program Listing for File gshell.hpp

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/*
 *      Copyright (c) 2020 Robert Shaw
 *      This file is a part of Libecpint.
 *
 *      Permission is hereby granted, free of charge, to any person obtaining
 *      a copy of this software and associated documentation files (the
 *      "Software"), to deal in the Software without restriction, including
 *      without limitation the rights to use, copy, modify, merge, publish,
 *      distribute, sublicense, and/or sell copies of the Software, and to
 *      permit persons to whom the Software is furnished to do so, subject to
 *      the following conditions:
 *
 *      The above copyright notice and this permission notice shall be
 *      included in all copies or substantial portions of the Software.
 *
 *      THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
 *      EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
 *      MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
 *      NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
 *      LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
 *      OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
 *      WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */

#ifndef GSHELL_HEAD
#define GSHELL_HEAD

#include <vector>
#include <array>

namespace libecpint {

    struct GaussianShell {
        std::vector<double> exps;
        std::vector<double> coeffs;

        double* centerVec;
        bool local_ptr;

        double localCenter[3];

        double min_exp;

        int l;
        int atom_id;

        GaussianShell(double* A, int l);

        GaussianShell(const std::array<double, 3> & A, int l);

        GaussianShell(const GaussianShell& other) {
            exps = other.exps;
            coeffs = other.coeffs;
            centerVec = other.centerVec;
            l = other.l;
            min_exp = other.min_exp;

            local_ptr = other.local_ptr;
            if (local_ptr) {
                localCenter[0] = other.localCenter[0];
                localCenter[1] = other.localCenter[1];
                localCenter[2] = other.localCenter[2];
                centerVec = localCenter;
            }
        }

        void addPrim(double exp, double c);

        int nprimitive() const { return exps.size(); }

        int ncartesian() const { return ((l+1)*(l+2))/2; }

        double* center() const { return centerVec; };

        double exp(int i) const { return exps[i]; }

        double coef(int i) const { return coeffs[i]; }

        int am() const { return l; }

        GaussianShell copy() const {
            GaussianShell result(centerVec, l);
            result.min_exp = min_exp;
            result.local_ptr = local_ptr;
            if (local_ptr) {
                result.localCenter[0] = localCenter[0];
                result.localCenter[1] = localCenter[1];
                result.localCenter[2] = localCenter[2];
                result.centerVec = result.localCenter;
            }
            result.exps = exps;
            result.coeffs = coeffs;
            return result;
        }
    };

    struct ShellPairData {
        int LA;
        int LB;
        int maxLBasis;
        int ncartA;
        int ncartB;
        double A[3];
        double B[3];
        double A2;
        double Am;
        double B2;
        double Bm;
        double RAB2;
        double RABm;
        bool A_on_ecp;
        bool B_on_ecp;
    };

}

#endif