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add unit conversion to vashishta pair style

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This commit is contained in:
Axel Kohlmeyer
2020-06-24 22:06:24 -04:00
parent b0319c2e70
commit 43276c8387
2 changed files with 69 additions and 8 deletions
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60
unittest/formats/test_pair_unit_convert.cpp
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@ -40,7 +40,9 @@ const double ev_convert = utils::get_conversion_factor(utils::ENERGY, utils::MET
// 1atm in bar
const double p_convert = 1.01325;
// relative error for comparing numbers
const double rel_error = 1.0e-7;
// cannot use smaller value due to lack of consistency
// of data in update.cpp. could be 1.0e-12
const double rel_error = 5.0e-7;
class PairUnitConvertTest : public ::testing::Test {
protected:
@ -171,6 +173,49 @@ TEST_F(PairUnitConvertTest, lj_cut)
EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
}
TEST_F(PairUnitConvertTest, sw)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "sw")) 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 sw");
lmp->input->one("pair_coeff * * GaN.sw Ga N");
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 sw");
lmp->input->one("pair_coeff * * GaN.sw Ga N");
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)
{
// check if the prerequisite pair style is available
@ -256,6 +301,7 @@ TEST_F(PairUnitConvertTest, tersoff_mod)
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
@ -342,16 +388,16 @@ TEST_F(PairUnitConvertTest, tersoff_table)
EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
}
TEST_F(PairUnitConvertTest, sw)
TEST_F(PairUnitConvertTest, vashishta)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "sw")) GTEST_SKIP();
if (!info->has_style("pair", "vashishta")) 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 sw");
lmp->input->one("pair_coeff * * GaN.sw Ga N");
lmp->input->one("pair_style vashishta");
lmp->input->one("pair_coeff * * SiC.vashishta Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -368,8 +414,8 @@ TEST_F(PairUnitConvertTest, sw)
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style sw");
lmp->input->one("pair_coeff * * GaN.sw Ga N");
lmp->input->one("pair_style vashishta");
lmp->input->one("pair_coeff * * SiC.vashishta Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();