Draft a model devi without nlist

deepmodeling · Apr 5, 2024 · c85c38c · c85c38c
1 parent 073f559
commit c85c38c
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diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h
@@ -629,6 +629,36 @@ class DeepPotModelDevi {
             const std::vector<std::string>& file_contents =
                 std::vector<std::string>());
 
+/**
+   * @brief Evaluate the energy, force and virial by using these DP models.
+   * @param[out] all_ener The system energies of all models.
+   * @param[out] all_force The forces on each atom of all models.
+   * @param[out] all_virial The virials of all models.
+   * @param[in] coord The coordinates of atoms. The array should be of size
+   *nframes x natoms x 3.
+   * @param[in] atype The atom types. The list should contain natoms ints.
+   * @param[in] box The cell of the region. The array should be of size nframes
+   *x 9.
+   * @param[in] fparam The frame parameter. The array can be of size :
+   * nframes x dim_fparam.
+   * dim_fparam. Then all frames are assumed to be provided with the same
+   *fparam.
+   * @param[in] aparam The atomic parameter The array can be of size :
+   * nframes x natoms x dim_aparam.
+   * natoms x dim_aparam. Then all frames are assumed to be provided with the
+   *same aparam. dim_aparam. Then all frames and atoms are provided with the
+   *same aparam.
+   **/
+  template <typename VALUETYPE>
+  void compute(std::vector<ENERGYTYPE>& all_ener,
+               std::vector<std::vector<VALUETYPE> >& all_force,
+               std::vector<std::vector<VALUETYPE> >& all_virial,
+               const std::vector<VALUETYPE>& coord,
+               const std::vector<int>& atype,
+               const std::vector<VALUETYPE>& box,
+               const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
+               const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
+
   /**
    * @brief Evaluate the energy, force and virial by using these DP models.
    * @param[out] all_ener The system energies of all models.

diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc
@@ -598,6 +598,48 @@ void DeepPotModelDevi::init(const std::vector<std::string>& models,
   inited = true;
 }
 
+template <typename VALUETYPE>
+void DeepPotModelDevi::compute(std::vector<ENERGYTYPE>& all_energy,
+                               std::vector<std::vector<VALUETYPE>>& all_force,
+                               std::vector<std::vector<VALUETYPE>>& all_virial,
+                               const std::vector<VALUETYPE>& dcoord_,
+                               const std::vector<int>& datype_,
+                               const std::vector<VALUETYPE>& dbox,
+                               const std::vector<VALUETYPE>& fparam,
+                               const std::vector<VALUETYPE>& aparam_) {
+  // without nlist
+  if (numb_models == 0) {
+    return;
+  }
+  all_energy.resize(numb_models);
+  all_force.resize(numb_models);
+  all_virial.resize(numb_models);
+  for (unsigned ii = 0; ii < numb_models; ++ii) {
+    dps[ii].compute(all_energy[ii], all_force[ii], all_virial[ii], dcoord_,
+                    datype_, dbox, fparam, aparam_);
+  }
+}
+
+template void DeepPotModelDevi::compute<double>(
+    std::vector<ENERGYTYPE>& all_energy,
+    std::vector<std::vector<double>>& all_force,
+    std::vector<std::vector<double>>& all_virial,
+    const std::vector<double>& dcoord_,
+    const std::vector<int>& datype_,
+    const std::vector<double>& dbox,
+    const std::vector<double>& fparam,
+    const std::vector<double>& aparam);
+
+template void DeepPotModelDevi::compute<float>(
+    std::vector<ENERGYTYPE>& all_energy,
+    std::vector<std::vector<float>>& all_force,
+    std::vector<std::vector<float>>& all_virial,
+    const std::vector<float>& dcoord_,
+    const std::vector<int>& datype_,
+    const std::vector<float>& dbox,
+    const std::vector<float>& fparam,
+    const std::vector<float>& aparam);
+
 template <typename VALUETYPE>
 void DeepPotModelDevi::compute(std::vector<ENERGYTYPE>& all_energy,
                                std::vector<std::vector<VALUETYPE>>& all_force,