add conversion to pair styles tersoff/zbl and tersoff/zbl/omp

src/MANYBODY/pair_tersoff.cpp

@@ -433,7 +433,6 @@ void PairTersoff::read_file(char *file)
           if (kname == elements[kelement]) break;
         if (kelement == nelements) continue;
 
-
         // load up parameter settings and error check their values
 
         if (nparams == maxparam) {

src/MANYBODY/pair_tersoff_zbl.cpp

@@ -71,9 +71,15 @@ void PairTersoffZBL::read_file(char *file)
   // open file on proc 0
 
   if (comm->me == 0) {
-    PotentialFileReader reader(lmp, file, "Tersoff");
+    PotentialFileReader reader(lmp, file, "TersoffZBL", unit_convert_flag);
     char * line;
 
+    // transparently convert units for supported conversions
+
+    int unit_convert = reader.get_unit_convert();
+    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
+                                                            unit_convert);
+
     while((line = reader.next_line(NPARAMS_PER_LINE))) {
       try {
         ValueTokenizer values(line);
@@ -97,7 +103,6 @@ void PairTersoffZBL::read_file(char *file)
           if (kname == elements[kelement]) break;
         if (kelement == nelements) continue;
 
-
         // load up parameter settings and error check their values
 
         if (nparams == maxparam) {
@@ -128,6 +133,11 @@ void PairTersoffZBL::read_file(char *file)
         params[nparams].ZBLcut      = values.next_double();
         params[nparams].ZBLexpscale = values.next_double();
         params[nparams].powermint = int(params[nparams].powerm);
+
+        if (unit_convert) {
+          params[nparams].biga *= conversion_factor;
+          params[nparams].bigb *= conversion_factor;
+        }
       } catch (TokenizerException & e) {
         error->one(FLERR, e.what());
       }

src/USER-OMP/pair_tersoff_zbl_omp.cpp

@@ -92,9 +92,16 @@ void PairTersoffZBLOMP::read_file(char *file)
   // open file on proc 0
 
   if (comm->me == 0) {
-    PotentialFileReader reader(PairTersoff::lmp, file, "Tersoff");
+    PotentialFileReader reader(PairTersoff::lmp, file, "TersoffZBLOMP",
+                               unit_convert_flag);
     char * line;
 
+    // transparently convert units for supported conversions
+
+    int unit_convert = reader.get_unit_convert();
+    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
+                                                            unit_convert);
+
     while((line = reader.next_line(NPARAMS_PER_LINE))) {
       try {
         ValueTokenizer values(line);
@@ -118,7 +125,6 @@ void PairTersoffZBLOMP::read_file(char *file)
           if (kname == elements[kelement]) break;
         if (kelement == nelements) continue;
 
-
         // load up parameter settings and error check their values
 
         if (nparams == maxparam) {
@@ -149,6 +155,11 @@ void PairTersoffZBLOMP::read_file(char *file)
         params[nparams].ZBLcut      = values.next_double();
         params[nparams].ZBLexpscale = values.next_double();
         params[nparams].powermint = int(params[nparams].powerm);
+
+        if (unit_convert) {
+          params[nparams].biga *= conversion_factor;
+          params[nparams].bigb *= conversion_factor;
+        }
       } catch (TokenizerException & e) {
         error->one(FLERR, e.what());
       }

unittest/formats/test_pair_unit_convert.cpp

@@ -388,6 +388,94 @@ TEST_F(PairUnitConvertTest, tersoff_table)
             EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
 }
 
+TEST_F(PairUnitConvertTest, tersoff_zbl)
+{
+    // check if the prerequisite pair style is available
+    if (!info->has_style("pair", "tersoff/zbl")) 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/zbl");
+    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
+    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/zbl");
+    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
+    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_zbl_omp)
+{
+    // check if the prerequisite pair style is available
+    if (!info->has_style("pair", "tersoff/zbl/omp")) GTEST_SKIP();
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("package omp 4");
+    lmp->input->one("units metal");
+    lmp->input->one("read_data test_pair_unit_convert.data");
+    lmp->input->one("pair_style tersoff/zbl/omp");
+    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
+    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("package omp 4");
+    lmp->input->one("units real");
+    lmp->input->one("read_data test_pair_unit_convert.data");
+    lmp->input->one("pair_style tersoff/zbl/omp");
+    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
+    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, vashishta)
 {
     // check if the prerequisite pair style is available