Merge pull request brucefan1983#761 from BBBuZHIDAO/ilp_tmd_sw

Add a Hybrid Potential "ILP_TMD_SW"

Author: brucefan1983

potentials/ilp/ilp_tmd_sw_ILP_MoS2_oywg_2018.txt

@@ -0,0 +1,5 @@
+ilp_tmd_sw 2 Mo S
+5.57945037  9.37766246  2.02722246  144.15177543  97.97857017 89.43759676 2.05903055  5.12205490  491850.31619468 1.0 4.0   16.0
+3.62715212  19.97137510 7.58503123  76.10193100 3.31749559  45.72032846 0.94747037  4.41042503  150597.85771629 1.0 4.0     16.0
+3.62715212  19.97137510 7.58503123  76.10193100 3.31749559  45.72032846 0.94747037  4.41042503  150597.85771629 1.0 4.0     16.0
+3.16140219  8.09326275  1.95314020  4.58676418  118.06546646  58.80941584 0.21536658  4.29960013  148811.24340892 1.0 4.0   16.0

potentials/ilp/ilp_tmd_sw_SW_MoS2_jjw_2018.txt

@@ -0,0 +1,11 @@
+0.000   1.000   1.000   1.000   1.000
+6.918   7.223   2.523   1.252   1.000
+0.000   1.000   1.000   1.000   1.000
+0.000   0.143
+0.000   0.143
+0.000   0.143
+67.883  0.143
+62.449  0.143
+0.000   0.143
+0.000   0.143
+0.000   0.143

src/force/force.cu

@@ -25,6 +25,7 @@ The driver class calculating force and related quantities.
 #include "tersoff1988.cuh"
 #include "tersoff1989.cuh"
 #include "tersoff_mini.cuh"
+#include "ilp_tmd_sw.cuh"
 #include "utilities/common.cuh"
 #include "utilities/error.cuh"
 #include "utilities/read_file.cuh"
@@ -131,6 +132,13 @@ void Force::parse_potential(
     check_types(param[1]);
   } else if (strcmp(potential_name, "lj") == 0) {
     potential.reset(new LJ(fid_potential, num_types, number_of_atoms));
+  } else if (strcmp(potential_name, "ilp_tmd_sw") == 0) {
+    if (num_param != 3) {
+      PRINT_INPUT_ERROR("potential should contain ILP potential file and SW potential file.\n");
+    }
+    FILE* fid_sw = my_fopen(param[2], "r");
+    potential.reset(new ILP_TMD_SW(fid_potential, fid_sw, num_types, number_of_atoms));
+    fclose(fid_sw);
   } else {
     PRINT_INPUT_ERROR("illegal potential model.\n");
   }
@@ -477,6 +485,10 @@ void Force::compute(
         potential_per_atom,
         force_per_atom,
         virial_per_atom);
+    } else if (1 == potentials[0]->ilp_flag) {
+      // compute the potential with ILP
+      potentials[0]->compute_ilp(
+        box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom, group);
     } else {
       potentials[0]->compute(
         box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom);
@@ -494,6 +506,10 @@ void Force::compute(
           potential_per_atom,
           force_per_atom,
           virial_per_atom);
+      } else if (1 == potentials[i]->ilp_flag) {
+        // compute the potential with ILP
+        potentials[i]->compute_ilp(
+          box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom, group);
       } else {
         potentials[i]->compute(
           box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom);
@@ -764,6 +780,10 @@ void Force::compute(
         potential_per_atom,
         force_per_atom,
         virial_per_atom);
+    } else if (1 == potentials[0]->ilp_flag) {
+      // compute the potential with ILP
+      potentials[0]->compute_ilp(
+        box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom, group);
     } else {
       potentials[0]->compute(
         box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom);
@@ -781,6 +801,10 @@ void Force::compute(
           potential_per_atom,
           force_per_atom,
           virial_per_atom);
+      } else if (1 == potentials[i]->ilp_flag) {
+        // compute the potential with ILP
+        potentials[i]->compute_ilp(
+          box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom, group);
       } else {
         potentials[i]->compute(
           box, type, position_per_atom, potential_per_atom, force_per_atom, virial_per_atom);