Merge pull request brucefan1983#835 from BBBuZHIDAO/ILP_NEP_GR_HBN

A hybrid potential "NEP+ILP" for graphene and h-BN
deepmodeling · Dec 26, 2024 · 31022d3 · 31022d3
2 parents 716032a + c2f4a37
commit 31022d3
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diff --git a/potentials/ilp/ilp_nep_gr_hbn_ILP_oywg_2018.txt b/potentials/ilp/ilp_nep_gr_hbn_ILP_oywg_2018.txt
@@ -0,0 +1,18 @@
+ilp_nep_gr_hbn 4 C H B N
+0
+3.2058    7.5111    1.2353    0.0000153    37.5304    15.4999    0.7954    3.6814    25.7145    1.0    2.0    16.0
+2.6429    12.9141   1.0203    0.9750       25.3410    15.2229    0.8116    3.8873    5.6875     1.0    2.0    16.0
+3.3037    10.5441   2.9267    16.7200      0.3572     15.3053    0.7002    3.0973    30.1629    1.0    2.0    16.0
+3.2536    8.8259    1.0595    18.3447      21.9136    15.0000    0.7235    3.0131    19.0631    1.0    2.0    16.0
+2.6429    12.9141   1.0203    0.9750       25.3410    15.2229    0.8116    3.8873    5.6875     1.0    2.0    16.0
+3.9745    6.5380    1.0806    0.6701       0.8334     15.0224    0.7491    2.7672    1.6160     1.0    2.0    16.0
+2.7187    9.2146    3.2731    14.0157      14.7605    15.0848    0.7768    3.6409    7.9642     1.0    2.0    16.0
+2.7535    8.2267    3.1064    0.8074       0.3944     15.0332    0.7451    2.7336    3.8462     1.0    2.0    16.0
+3.3037    10.5441   2.9267    16.7200      0.3572     15.3053    0.7002    3.0973    30.1629    1.0    2.0    16.0
+2.7187    9.2146    3.2731    14.0157      14.7605    15.0848    0.7768    3.6409    7.9642     1.0    2.0    16.0
+3.1437    9.8251    1.9364    2.7848       14.4960    15.1993    0.7834    3.6829    49.4980    1.0    2.0    16.0
+3.2953    7.2243    2.8727    1.3715       0.4347     14.5946    0.8044    3.7657    24.6700    1.0    2.0    16.0
+3.2536    8.8259    1.0595    18.3447      21.9136    15.0000    0.7235    3.0131    19.0631    1.0    2.0    16.0
+2.7535    8.2267    3.1064    0.8074       0.3944     15.0332    0.7451    2.7336    3.8462     1.0    2.0    16.0
+3.2953    7.2243    2.8727    1.3715       0.4347     14.5946    0.8044    3.7657    24.6700    1.0    2.0    16.0
+3.4432    7.0845    1.7473    2.9140       46.5086    15.0204    0.8008    3.5518    14.8102    1.0    2.0    16.0
diff --git a/src/force/force.cu b/src/force/force.cu
@@ -26,6 +26,7 @@ The driver class calculating force and related quantities.
 #include "tersoff1989.cuh"
 #include "tersoff_mini.cuh"
 #include "ilp_tmd_sw.cuh"
+#include "ilp_nep_gr_hbn.cuh"
 #include "utilities/common.cuh"
 #include "utilities/error.cuh"
 #include "utilities/gpu_macro.cuh"
@@ -133,6 +134,11 @@ 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_nep_gr_hbn") == 0) {
+    if (num_param != 3) {
+      PRINT_INPUT_ERROR("potential should contain ILP potential file and NEP potential file.\n");
+    }
+    potential.reset(new ILP_NEP_GR_HBN(fid_potential, param[2], 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");