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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, 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 "gmock/gmock.h"
#include "gtest/gtest.h"
#include "lammps.h"
#include "utils.h"
#include "MANYBODY/pair_eim.h"
#include <mpi.h>
using namespace LAMMPS_NS;
class EIMPotentialFileReaderTest : public ::testing::Test {
protected:
LAMMPS * lmp;
PairEIM::Setfl setfl;
static const int nelements = 9;
void SetUp() override {
const char *args[] = {"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite" };
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
::testing::internal::GetCapturedStdout();
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;
::testing::internal::CaptureStdout();
delete lmp;
::testing::internal::GetCapturedStdout();
}
};
TEST_F(EIMPotentialFileReaderTest, global_line) {
::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout();
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) {
::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout();
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) {
::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout();
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) {
::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout();
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) {
::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout();
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);
return RUN_ALL_TESTS();
}
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