Program Listing for File ecp.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 ECP_HEAD
#define ECP_HEAD

#include <vector>
#include <array>
#include <map>
#include <string>
#include "config.hpp"

namespace libecpint {

    const std::string atom_names[109] = {"h", "he", "li", "be", "b", "c", "n",
        "o", "f", "ne", "na", "mg", "al", "si", "p", "s", "cl", "ar",
        "k", "ca", "sc", "ti", "v", "cr", "mn", "fe", "co", "ni", "cu",
        "zn", "ga", "ge", "as", "se", "br", "kr", "rb", "sr", "y", "zr",
        "nb", "mo", "tc", "ru", "rh", "pd", "ag", "cd", "in", "sn", "sb",
        "te", "i", "xe", "cs", "ba", "la", "ce", "pr", "nd", "pm", "sm",
        "eu", "gd", "tb", "dy", "ho", "er", "tm", "yb", "lu", "hf", "ta",
        "w", "re", "os", "ir", "pt", "au", "hg", "tl", "pb", "bi", "po",
        "at", "rn", "fr", "ra", "ac", "th", "pa", "u", "np", "pu", "am",
        "cm", "bk", "cf", "es", "fm", "md", "no", "lr", "rf", "db", "sg",
        "bh", "hs", "mt" };

    struct GaussianECP {
        int n;
        int l;
        double a;
        double d;

        GaussianECP();

        GaussianECP(const int n, const int l, const double a, const double d);

        GaussianECP(const GaussianECP& other);
    };

    struct ECP {
        std::vector<GaussianECP> gaussians;
        int N;
        int L;
        int atom_id;
        double min_exp;
        double min_exp_l[LIBECPINT_MAX_L+1];
        int    l_starts[LIBECPINT_MAX_L+2];

        std::array<double, 3> center_;

        ECP();

        ECP(const double *_center);

        ECP(const ECP &other);

        void addPrimitive(const int n, const int l, const double a, const double d, const bool needSort = true);

        const double* center() const { return &center_[0]; }

        void setPos(const double x, const double y, const double z);

        void sort();

        GaussianECP& getGaussian(int i) { return gaussians[i]; }
    const GaussianECP& getGaussian(int i) const { return gaussians[i]; }
        int getN() const { return N; }

    bool noType1() const;

        double evaluate(const double r, const int l) const;

        int getL() const { return L; }

    };

    class ECPBasis {
    private:
        std::vector<ECP> basis;
        std::vector<int> atomList;
        int N;
        int maxL;

    public:
        ECPBasis();

        std::map<int, int> core_electrons;

        void addECP(const ECP &U, const int atom);

        ECP& getECP(const int i);
    const ECP& getECP(const int i) const;
        int getECPCore(const int q) const;

        int getAtom(int i) const { return atomList[i]; }

        int getMaxL() const { return maxL; }

        int getN() const { return N; }

        void addECP_from_file(
            const int q, const std::array<double, 3> & coords, const std::string & filename);
    };

}

#endif