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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "MANYBODY/pair_eim.h"
#include "info.h"
#include "input.h"
#include "lammps.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstring>
#include <mpi.h>
using namespace LAMMPS_NS;
using utils::split_words;
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
class EIMPotentialFileReaderTest : public LAMMPSTest {
protected:
PairEIM::Setfl setfl;
static const int nelements = 9;
void SetUp() override
{
testbinary = "EIMPotentialFileReaderTest";
LAMMPSTest::SetUp();
ASSERT_NE(lmp, nullptr);
BEGIN_HIDE_OUTPUT();
command("units metal");
END_HIDE_OUTPUT();
// check if the prerequisite eim pair style is available
ASSERT_TRUE(info->has_style("pair", "eim"));
int npair = nelements * (nelements + 1) / 2;
setfl.ielement = new int[nelements];
setfl.mass = new double[nelements];
setfl.negativity = new double[nelements];
setfl.ra = new double[nelements];
setfl.ri = new double[nelements];
setfl.Ec = new double[nelements];
setfl.q0 = new double[nelements];
setfl.rcutphiA = new double[npair];
setfl.rcutphiR = new double[npair];
setfl.Eb = new double[npair];
setfl.r0 = new double[npair];
setfl.alpha = new double[npair];
setfl.beta = new double[npair];
setfl.rcutq = new double[npair];
setfl.Asigma = new double[npair];
setfl.rq = new double[npair];
setfl.rcutsigma = new double[npair];
setfl.Ac = new double[npair];
setfl.zeta = new double[npair];
setfl.rs = new double[npair];
setfl.tp = new int[npair];
}
void TearDown() override
{
delete[] setfl.ielement;
delete[] setfl.mass;
delete[] setfl.negativity;
delete[] setfl.ra;
delete[] setfl.ri;
delete[] setfl.Ec;
delete[] setfl.q0;
delete[] setfl.rcutphiA;
delete[] setfl.rcutphiR;
delete[] setfl.Eb;
delete[] setfl.r0;
delete[] setfl.alpha;
delete[] setfl.beta;
delete[] setfl.rcutq;
delete[] setfl.Asigma;
delete[] setfl.rq;
delete[] setfl.rcutsigma;
delete[] setfl.Ac;
delete[] setfl.zeta;
delete[] setfl.rs;
delete[] setfl.tp;
LAMMPSTest::TearDown();
}
};
TEST_F(EIMPotentialFileReaderTest, global_line)
{
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
END_HIDE_OUTPUT();
reader.get_global(&setfl);
ASSERT_DOUBLE_EQ(setfl.division, 2.0);
ASSERT_DOUBLE_EQ(setfl.rbig, -1.645);
ASSERT_DOUBLE_EQ(setfl.rsmall, 1.645);
}
TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
{
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
END_HIDE_OUTPUT();
reader.get_element(&setfl, 0, "Li");
ASSERT_EQ(setfl.ielement[0], 3);
ASSERT_DOUBLE_EQ(setfl.mass[0], 6.9410e+00);
ASSERT_DOUBLE_EQ(setfl.negativity[0], 9.8000e-01);
ASSERT_DOUBLE_EQ(setfl.ra[0], 1.1220e+00);
ASSERT_DOUBLE_EQ(setfl.ri[0], 1.1220e+00);
ASSERT_DOUBLE_EQ(setfl.Ec[0], -1.6500e+00);
ASSERT_DOUBLE_EQ(setfl.q0[0], 0.0000e+00);
reader.get_element(&setfl, 1, "Na");
ASSERT_EQ(setfl.ielement[1], 11);
ASSERT_DOUBLE_EQ(setfl.mass[1], 2.2990e+01);
ASSERT_DOUBLE_EQ(setfl.negativity[1], 9.3000e-01);
ASSERT_DOUBLE_EQ(setfl.ra[1], 1.3690e+00);
ASSERT_DOUBLE_EQ(setfl.ri[1], 1.3690e+00);
ASSERT_DOUBLE_EQ(setfl.Ec[1], -1.1100e+00);
ASSERT_DOUBLE_EQ(setfl.q0[1], 0.0000e+00);
}
TEST_F(EIMPotentialFileReaderTest, element_line_random)
{
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
END_HIDE_OUTPUT();
reader.get_element(&setfl, 0, "Id");
ASSERT_EQ(setfl.ielement[0], 53);
ASSERT_DOUBLE_EQ(setfl.mass[0], 1.2690e+02);
ASSERT_DOUBLE_EQ(setfl.negativity[0], 2.6600e+00);
ASSERT_DOUBLE_EQ(setfl.ra[0], 1.8500e+00);
ASSERT_DOUBLE_EQ(setfl.ri[0], 1.8500e+00);
ASSERT_DOUBLE_EQ(setfl.Ec[0], -1.1100e+00);
ASSERT_DOUBLE_EQ(setfl.q0[0], 0.0000e+00);
}
TEST_F(EIMPotentialFileReaderTest, pair_line)
{
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
END_HIDE_OUTPUT();
reader.get_pair(&setfl, 0, "Li", "Li");
ASSERT_DOUBLE_EQ(setfl.rcutphiA[0], 6.0490e+00);
ASSERT_DOUBLE_EQ(setfl.rcutphiR[0], 6.0490e+00);
ASSERT_DOUBLE_EQ(setfl.Eb[0], -2.5330e-01);
ASSERT_DOUBLE_EQ(setfl.r0[0], 3.6176e+00);
ASSERT_DOUBLE_EQ(setfl.alpha[0], 7.5536e+00);
ASSERT_DOUBLE_EQ(setfl.beta[0], 3.5017e+00);
ASSERT_DOUBLE_EQ(setfl.rcutq[0], 0.0000e+00);
ASSERT_DOUBLE_EQ(setfl.Asigma[0], 2.1778e-02);
ASSERT_DOUBLE_EQ(setfl.rq[0], 2.0000e+00);
ASSERT_DOUBLE_EQ(setfl.rcutsigma[0], 7.0637e+00);
ASSERT_DOUBLE_EQ(setfl.Ac[0], 3.3271e-01);
ASSERT_DOUBLE_EQ(setfl.zeta[0], 6.0000e-01);
ASSERT_DOUBLE_EQ(setfl.rs[0], 2.0000e+00);
ASSERT_EQ(setfl.tp[0], 1);
}
TEST_F(EIMPotentialFileReaderTest, pair_identical)
{
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
END_HIDE_OUTPUT();
reader.get_pair(&setfl, 0, "Li", "Na");
reader.get_pair(&setfl, 1, "Na", "Li");
ASSERT_DOUBLE_EQ(setfl.rcutphiA[0], setfl.rcutphiA[1]);
ASSERT_DOUBLE_EQ(setfl.rcutphiR[0], setfl.rcutphiR[1]);
ASSERT_DOUBLE_EQ(setfl.Eb[0], setfl.Eb[1]);
ASSERT_DOUBLE_EQ(setfl.r0[0], setfl.r0[1]);
ASSERT_DOUBLE_EQ(setfl.alpha[0], setfl.alpha[1]);
ASSERT_DOUBLE_EQ(setfl.beta[0], setfl.beta[1]);
ASSERT_DOUBLE_EQ(setfl.rcutq[0], setfl.rcutq[1]);
ASSERT_DOUBLE_EQ(setfl.Asigma[0], setfl.Asigma[1]);
ASSERT_DOUBLE_EQ(setfl.rq[0], setfl.rq[1]);
ASSERT_DOUBLE_EQ(setfl.rcutsigma[0], setfl.rcutsigma[1]);
ASSERT_DOUBLE_EQ(setfl.Ac[0], setfl.Ac[1]);
ASSERT_DOUBLE_EQ(setfl.zeta[0], setfl.zeta[1]);
ASSERT_DOUBLE_EQ(setfl.rs[0], setfl.rs[1]);
ASSERT_EQ(setfl.tp[0], setfl.tp[1]);
}
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}
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