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add unit conversion to pair style tersoff/mod and tersoff/mod/c

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This commit is contained in:
Axel Kohlmeyer
2020-06-24 21:14:00 -04:00
parent 00332d299b
commit 85097df2ba
4 changed files with 109 additions and 3 deletions
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85
unittest/formats/test_pair_unit_convert.cpp
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@ -214,6 +214,91 @@ TEST_F(PairUnitConvertTest, tersoff)
EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
}
TEST_F(PairUnitConvertTest, tersoff_mod)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "tersoff/mod")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/mod");
lmp->input->one("pair_coeff * * Si.tersoff.mod Si Si");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
// copy pressure, energy, and force from first step
double pold;
lmp->output->thermo->evaluate_keyword("press", &pold);
double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
double **f = lmp->atom->f;
for (int i = 0; i < 4; ++i)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/mod");
lmp->input->one("pair_coeff * * Si.tersoff.mod Si Si");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
f = lmp->atom->f;
for (int i = 0; i < 4; ++i)
for (int j = 0; j < 3; ++j)
EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
}
TEST_F(PairUnitConvertTest, tersoff_mod_c)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "tersoff/mod/c")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/mod/c");
lmp->input->one("pair_coeff * * Si.tersoff.modc Si Si");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
// copy pressure, energy, and force from first step
double pold;
lmp->output->thermo->evaluate_keyword("press", &pold);
double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
double **f = lmp->atom->f;
for (int i = 0; i < 4; ++i)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/mod/c");
lmp->input->one("pair_coeff * * Si.tersoff.modc Si Si");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
f = lmp->atom->f;
for (int i = 0; i < 4; ++i)
for (int j = 0; j < 3; ++j)
EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
}
TEST_F(PairUnitConvertTest, tersoff_table)
{
// check if the prerequisite pair style is available