Merge branch 'deepmodeling:devel' into devel

mingzhong15 · Apr 27, 2023 · 3356b67 · 3356b67
2 parents 03eb354 + b13b26c
commit 3356b67
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Showing 5 changed files with 1,086 additions and 35 deletions.
diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h
@@ -527,6 +527,97 @@ extern void DP_DeepPotModelDeviComputeNListf(DP_DeepPotModelDevi* dp,
                                              float* atomic_energy,
                                              float* atomic_virial);
 
+/**
+ * @brief Evaluate the energy, force and virial by using a DP model deviation
+ *with neighbor list. (double version)
+ * @version 2
+ * @param[in] dp The DP model deviation to use.
+ * @param[in] nframes The number of frames. Only support 1 for now.
+ * @param[in] natoms The number of atoms.
+ * @param[in] coord The coordinates of atoms. The array should be of size natoms
+ *x 3.
+ * @param[in] atype The atom types. The array should contain natoms ints.
+ * @param[in] box The cell of the region. The array should be of size 9. Pass
+ *NULL if pbc is not used.
+ * @param[in] nghost The number of ghost atoms.
+ * @param[in] nlist The neighbor list.
+ * @param[in] ago Update the internal neighbour list if ago is 0.
+ * @param[in] fparam The frame parameters. The array can be of size nframes x
+ *dim_fparam.
+ * @param[in] aparam The atom parameters. The array can be of size nframes x
+ *natoms x dim_aparam.
+ * @param[out] energy Output energy.
+ * @param[out] force Output force. The array should be of size natoms x 3.
+ * @param[out] virial Output virial. The array should be of size 9.
+ * @param[out] atomic_energy Output atomic energy. The array should be of size
+ *natoms.
+ * @param[out] atomic_virial Output atomic virial. The array should be of size
+ *natoms x 9.
+ * @warning The output arrays should be allocated before calling this function.
+ *Pass NULL if not required.
+ **/
+void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp,
+                                      const int nframes,
+                                      const int natoms,
+                                      const double* coord,
+                                      const int* atype,
+                                      const double* cell,
+                                      const int nghost,
+                                      const DP_Nlist* nlist,
+                                      const int ago,
+                                      const double* fparam,
+                                      const double* aparam,
+                                      double* energy,
+                                      double* force,
+                                      double* virial,
+                                      double* atomic_energy,
+                                      double* atomic_virial);
+/**
+ * @brief Evaluate the energy, force and virial by using a DP model deviation
+ *with neighbor list. (float version)
+ * @version 2
+ * @param[in] dp The DP model deviation to use.
+ * @param[in] nframes The number of frames. Only support 1 for now.
+ * @param[in] natoms The number of atoms.
+ * @param[in] coord The coordinates of atoms. The array should be of size natoms
+ *x 3.
+ * @param[in] atype The atom types. The array should contain natoms ints.
+ * @param[in] box The cell of the region. The array should be of size 9. Pass
+ *NULL if pbc is not used.
+ * @param[in] nghost The number of ghost atoms.
+ * @param[in] nlist The neighbor list.
+ * @param[in] ago Update the internal neighbour list if ago is 0.
+ * @param[in] fparam The frame parameters. The array can be of size nframes x
+ *dim_fparam.
+ * @param[in] aparam The atom parameters. The array can be of size nframes x
+ *natoms x dim_aparam.
+ * @param[out] energy Output energy.
+ * @param[out] force Output force. The array should be of size natoms x 3.
+ * @param[out] virial Output virial. The array should be of size 9.
+ * @param[out] atomic_energy Output atomic energy. The array should be of size
+ *natoms.
+ * @param[out] atomic_virial Output atomic virial. The array should be of size
+ *natoms x 9.
+ * @warning The output arrays should be allocated before calling this function.
+ *Pass NULL if not required.
+ **/
+void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp,
+                                       const int nframes,
+                                       const int natoms,
+                                       const float* coord,
+                                       const int* atype,
+                                       const float* cell,
+                                       const int nghost,
+                                       const DP_Nlist* nlist,
+                                       const int ago,
+                                       const float* fparam,
+                                       const float* aparam,
+                                       double* energy,
+                                       float* force,
+                                       float* virial,
+                                       float* atomic_energy,
+                                       float* atomic_virial);
+
 /**
  * @brief Get the type map of a DP model deviation.
  * @param[in] dp The DP model deviation to use.
@@ -584,6 +675,19 @@ int DP_DeepPotGetDimAParam(DP_DeepPot* dp);
  */
 const char* DP_DeepPotGetTypeMap(DP_DeepPot* dp);
 
+/**
+ * @brief Get the dimension of frame parameters of a DP Model Deviation.
+ * @param[in] dp The DP Model Deviation to use.
+ * @return The dimension of frame parameters of the DP Model Deviation.
+ */
+int DP_DeepPotModelDeviGetDimFParam(DP_DeepPotModelDevi* dp);
+/**
+ * @brief Get the dimension of atomic parameters of a DP Model Deviation.
+ * @param[in] dp The DP Model Deviation to use.
+ * @return The dimension of atomic parameters of the DP Model Deviation.
+ */
+int DP_DeepPotModelDeviGetDimAParam(DP_DeepPotModelDevi* dp);
+
 /**
  * @brief The deep tensor.
  **/