test_EwaldRef.cpp

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//////////////////////////////////////////////////////////////////////////////////////
// This file is distributed under the University of Illinois/NCSA Open Source License.
// See LICENSE file in top directory for details.
//
// Copyright (c) 2017 Jeongnim Kim and QMCPACK developers.
//
// File developed by: Mark Dewing, markdewing@gmail.com, University of Illinois at Urbana-Champaign
//                    Ye Luo, yeluo@anl.gov, Argonne National Laboratory
//
// File created by: Mark Dewing, markdewing@gmail.com, University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////


#include "catch.hpp"

#include "EwaldRef.h"

namespace qmcplusplus
{
TEST_CASE("EwaldRef", "[hamiltonian]")
{
  SECTION("diamondC_2x1x1")
  {
    ewaldref::RealMat A;
    ewaldref::PosArray R;
    ewaldref::ChargeArray Q;

    A = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

    const int num_centers = 4;
    R.resize(num_centers);
    Q.resize(num_centers, 4);

    R[0] = {0.0, 0.0, 0.0};
    R[1] = {1.68658058, 1.68658058, 1.68658058};
    R[2] = {3.37316115, 3.37316115, 0.0};
    R[3] = {5.05974173, 5.05974173, 1.68658058};

    auto Vii_ref = ewaldref::ewaldEnergy(A, R, Q);
    CHECK(Approx(Vii_ref) == -25.551326969);
  }

  SECTION("diamondC_2x1x1 fake 5 ions")
  {
    ewaldref::RealMat A;
    ewaldref::PosArray R;
    ewaldref::ChargeArray Q;

    A = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

    const int num_centers = 5;
    R.resize(num_centers);
    Q.resize(num_centers, 4);

    R[0] = {0.0, 0.0, 0.0};
    R[1] = {1.68658058, 1.68658058, 1.68658058};
    R[2] = {3.37316115, 3.37316115, 0.0};
    R[3] = {5.05974173, 5.05974173, 1.68658058};
    R[4] = {5.05974173, 3.37316115, 0.0};

    auto Vii_ref = ewaldref::ewaldEnergy(A, R, Q);
    CHECK(Approx(Vii_ref) == -30.9149928426);
  }

  SECTION("32 H2O particle outside the box")
  {
    ewaldref::RealMat A;
    ewaldref::PosArray R;
    ewaldref::ChargeArray Q;

    A = {19.09677861, 0.0, 0.0, 0.0, 19.09677861, 0.0, 0.0, 0.0, 19.09677861};


    const int num_centers = 96;
    R.resize(num_centers);
    Q.resize(num_centers, 1);
    for (int i = 0; i < 32; i++)
      Q[i] = 6;

    R[0]  = {24.26616224, 34.23786910, -19.88728885};
    R[1]  = {32.99764184, 4.89042226, 1.78485767};
    R[2]  = {-15.27579016, 6.65758075, 38.82499031};
    R[3]  = {22.42481310, 11.92337821, -7.60669570};
    R[4]  = {10.09818623, -36.83076232, 19.09171414};
    R[5]  = {-11.23287228, 13.50815924, 31.73549375};
    R[6]  = {10.92768151, 24.86633926, 5.76944727};
    R[7]  = {-9.78708061, -29.22574847, -17.44821933};
    R[8]  = {-6.13987138, -55.38050301, 14.01883883};
    R[9]  = {29.88923132, -31.53574970, 35.33598895};
    R[10] = {1.56789254, 17.86637793, -32.73459196};
    R[11] = {34.80913331, 3.65144222, 9.38999246};
    R[12] = {31.77272136, 32.05504644, 0.27278764};
    R[13] = {-30.27341264, -39.32009856, 23.29068561};
    R[14] = {35.83412076, 27.63459907, -1.26540786};
    R[15] = {-10.87943680, 19.57945246, 13.17998940};
    R[16] = {-49.64178269, -16.61639968, -11.19560688};
    R[17] = {-18.60134911, 26.58693490, 31.83659410};
    R[18] = {-7.11236224, -4.03040790, -14.07090078};
    R[19] = {20.17679489, -3.46141136, -4.44342644};
    R[20] = {4.56091071, 11.36220514, -16.19497185};
    R[21] = {1.01714887, 38.91116182, -8.61870074};
    R[22] = {6.32924084, 24.01974195, 15.37836450};
    R[23] = {16.24028749, 10.66064431, 42.29377160};
    R[24] = {-4.79620051, 8.82201637, 27.72832949};
    R[25] = {14.76737825, 16.42141774, -3.33612251};
    R[26] = {12.32262065, 48.53912749, 13.07764183};
    R[27] = {32.35702468, 53.07692686, 10.72873114};
    R[28] = {1.07544125, 32.48798270, 26.25604386};
    R[29] = {23.46321761, 24.58760466, 10.48820680};
    R[30] = {-0.36077140, 1.66652869, 38.94706662};
    R[31] = {-23.26460739, -0.01549386, 5.84212613};
    R[32] = {23.12061026, 34.20139738, -21.54098818};
    R[33] = {25.71709396, 35.41932587, -20.30737496};
    R[34] = {32.34058406, 4.98169603, 3.41910039};
    R[35] = {34.23881396, 3.52021963, 1.85762346};
    R[36] = {-16.89611694, 7.01972787, 37.90563855};
    R[37] = {-15.44556316, 5.09009072, 39.54044062};
    R[38] = {21.69575675, 12.50539496, -9.29422114};
    R[39] = {23.01100614, 10.18061608, -8.16520426};
    R[40] = {9.64824243, -36.16879126, 17.52365719};
    R[41] = {11.76927104, -35.90555241, 19.85176199};
    R[42] = {-12.91138372, 13.13055416, 31.33014750};
    R[43] = {-10.51838573, 15.20947967, 31.45713709};
    R[44] = {11.74992025, 26.05252035, 6.83177571};
    R[45] = {10.06245150, 23.90673633, 7.06776471};
    R[46] = {-11.38983293, -28.87482633, -16.90048221};
    R[47] = {-9.53954539, -30.85828288, -16.37814301};
    R[48] = {-5.28280499, -56.90059871, 14.29589158};
    R[49] = {-6.34785464, -54.53220495, 15.61287951};
    R[50] = {30.43498423, -30.47429053, 34.19138183};
    R[51] = {28.79111146, -30.62452376, 36.34283503};
    R[52] = {3.13093605, 17.57864822, -33.46648289};
    R[53] = {1.80647236, 18.35957755, -30.90609295};
    R[54] = {33.81438147, 3.51511737, 10.72884453};
    R[55] = {36.42957346, 2.91758597, 10.24448882};
    R[56] = {30.42780327, 30.93406090, 0.87568775};
    R[57] = {32.79128374, 30.78533945, -1.03389184};
    R[58] = {-29.69458953, -38.26714316, 21.99376657};
    R[59] = {-28.86462181, -40.40102190, 23.51121665};
    R[60] = {36.71076471, 27.30559775, -2.81622106};
    R[61] = {34.26640396, 26.73301073, -1.26900023};
    R[62] = {-11.52912465, 20.45741922, 14.45016882};
    R[63] = {-9.10093995, 20.61124293, 13.03026640};
    R[64] = {-49.34339494, -18.22820379, -12.45131100};
    R[65] = {-49.56260317, -17.21553735, -9.34201231};
    R[66] = {-17.19834084, 26.24035913, 31.22659050};
    R[67] = {-18.92504030, 28.31660123, 31.41764182};
    R[68] = {-7.14036799, -3.82826389, -15.73108188};
    R[69] = {-5.62450527, -2.61343455, -13.47412527};
    R[70] = {21.17457029, -4.96871361, -5.39550826};
    R[71] = {18.32229325, -3.88765798, -4.78556136};
    R[72] = {4.79809024, 12.59595064, -17.41898526};
    R[73] = {4.16523985, 10.11729136, -17.19852981};
    R[74] = {2.05683461, 40.37683341, -8.69740783};
    R[75] = {0.68774693, 38.51526420, -6.82102317};
    R[76] = {5.61021894, 24.83648159, 16.74378612};
    R[77] = {8.04554680, 24.11120470, 14.94801717};
    R[78] = {16.46450349, 9.58389726, 40.56712883};
    R[79] = {15.21996765, 11.84690099, 41.50821245};
    R[80] = {-4.28433040, 9.40845508, 26.07368529};
    R[81] = {-3.68044951, 7.39886362, 27.87667299};
    R[82] = {13.85105004, 15.06287472, -2.04540177};
    R[83] = {14.57808438, 15.47487281, -5.04968838};
    R[84] = {10.70881343, 49.55504426, 12.80342367};
    R[85] = {12.59744352, 47.50941572, 11.51291080};
    R[86] = {32.33170235, 51.27639580, 11.02301820};
    R[87] = {32.17825658, 53.42766003, 8.99734516};
    R[88] = {0.52424026, 31.64270820, 24.77015220};
    R[89] = {0.82794193, 34.25468766, 25.37769915};
    R[90] = {24.21797422, 23.99064017, 8.99006972};
    R[91] = {24.04997757, 24.10648038, 11.99720981};
    R[92] = {-0.60767545, 0.82025264, 37.32228009};
    R[93] = {0.85953248, 0.69664754, 40.03347017};
    R[94] = {-22.87267819, 0.93691110, 7.30758985};
    R[95] = {-21.48731996, 0.09036670, 5.18794074};

    auto Vii_ref = ewaldref::ewaldEnergy(A, R, Q);
    CHECK(Approx(Vii_ref) == -210.2521866119);
  }
}

} // namespace qmcplusplus