
.. _program_listing_file__Users_robertshaw_devfiles_libecpint_src_lib_gshell.cpp:

Program Listing for File gshell.cpp
===================================

|exhale_lsh| :ref:`Return to documentation for file <file__Users_robertshaw_devfiles_libecpint_src_lib_gshell.cpp>` (``/Users/robertshaw/devfiles/libecpint/src/lib/gshell.cpp``)

.. |exhale_lsh| unicode:: U+021B0 .. UPWARDS ARROW WITH TIP LEFTWARDS

.. code-block:: cpp

   /* 
    *      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.
    */
   
   #include "gshell.hpp"
   
   namespace libecpint {
   
       GaussianShell::GaussianShell(double *A, const int _l) : centerVec(A), l(_l), local_ptr(false), min_exp(100.0) {}
       GaussianShell::GaussianShell(const std::array<double, 3> & A, const int _l) : l(_l) {
           centerVec = localCenter;
           local_ptr = true;
           localCenter[0] = A[0];
           localCenter[1] = A[1];
           localCenter[2] = A[2];
           min_exp = 100.0;
       }
   
       void GaussianShell::addPrim(const double e, const double c) {
           exps.push_back(e);
           coeffs.push_back(c);
           min_exp = e < min_exp ? e : min_exp;
       }
   
   }
