fix pt

iProzd · Sep 28, 2024 · ec7c16b · ec7c16b
1 parent be59313
commit ec7c16b
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Showing 2 changed files with 9 additions and 6 deletions.
diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc
@@ -507,6 +507,7 @@ template void DeepPotPT::compute<double, std::vector<ENERGYTYPE>>(
     std::vector<double>& atom_energy,
     std::vector<double>& atom_virial,
     const std::vector<double>& coord,
+    const std::vector<double>& spin,
     const std::vector<int>& atype,
     const std::vector<double>& box,
     const int nghost,
@@ -523,6 +524,7 @@ template void DeepPotPT::compute<float, std::vector<ENERGYTYPE>>(
     std::vector<float>& atom_energy,
     std::vector<float>& atom_virial,
     const std::vector<float>& coord,
+    const std::vector<float>& spin,
     const std::vector<int>& atype,
     const std::vector<float>& box,
     const int nghost,
@@ -636,7 +638,6 @@ template void DeepPotPT::compute<double, std::vector<ENERGYTYPE>>(
     std::vector<double>& atom_energy,
     std::vector<double>& atom_virial,
     const std::vector<double>& coord,
-    const std::vector<double>& spin,
     const std::vector<int>& atype,
     const std::vector<double>& box,
     const std::vector<double>& fparam,
@@ -649,7 +650,6 @@ template void DeepPotPT::compute<float, std::vector<ENERGYTYPE>>(
     std::vector<float>& atom_energy,
     std::vector<float>& atom_virial,
     const std::vector<float>& coord,
-    const std::vector<float>& spin,
     const std::vector<int>& atype,
     const std::vector<float>& box,
     const std::vector<float>& fparam,

diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
@@ -579,9 +579,11 @@ void PairDeepMD::compute(int eflag, int vflag) {
           }
         } else {
           try {
-            deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin,
-                             dtype, dbox, nghost, lmp_list, ago, fparam,
-                             daparam);
+            const vector<double> &dcoord_const = dcoord;
+            const vector<double> &dspin_const = dspin;
+            deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const,
+                             dspin_const, dtype, dbox, nghost, lmp_list, ago,
+                             fparam, daparam);
           } catch (deepmd_compat::deepmd_exception &e) {
             error->one(FLERR, e.what());
           }
@@ -601,6 +603,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
           }
         } else {
           try {
+            std::cout << "calculate atomic energy" << std::endl;
             deep_pot.compute(dener, dforce, dforce_mag, dvirial, deatom, dvatom,
                              dcoord, dspin, dtype, dbox, nghost, lmp_list, ago,
                              fparam, daparam);
@@ -675,7 +678,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
         if (!(eflag_atom || cvflag_atom)) {
           try {
             deep_pot_model_devi.compute(all_energy, all_force, all_force_mag,
-                                        all_virial, dcoord, dspin, dtype, dbox, 
+                                        all_virial, dcoord, dspin, dtype, dbox,
                                         nghost, lmp_list, ago, fparam, daparam);
           } catch (deepmd_compat::deepmd_exception &e) {
             error->one(FLERR, e.what());