feat: model devi C/C++ API without nlist

source/api_c/include/c_api.h

@@ -512,6 +512,147 @@ extern DP_DeepPotModelDevi* DP_NewDeepPotModelDeviWithParam(
  */
 extern void DP_DeleteDeepPotModelDevi(DP_DeepPotModelDevi* dp);
 
+/**
+ * @brief Evaluate the energy, force and virial by using a DP model deviation
+ *with neighbor list. (double version)
+ * @param[in] dp The DP model deviation to use.
+ * @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[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.
+ **/
+extern void DP_DeepPotModelDeviCompute(DP_DeepPotModelDevi* dp,
+                                       const int natom,
+                                       const double* coord,
+                                       const int* atype,
+                                       const double* cell,
+                                       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)
+ * @param[in] dp The DP model deviation to use.
+ * @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[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.
+ **/
+extern void DP_DeepPotModelDeviComputef(DP_DeepPotModelDevi* dp,
+                                        const int natom,
+                                        const float* coord,
+                                        const int* atype,
+                                        const float* cell,
+                                        double* energy,
+                                        float* force,
+                                        float* virial,
+                                        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] 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_DeepPotModelDeviCompute2(DP_DeepPotModelDevi* dp,
+                                 const int nframes,
+                                 const int natoms,
+                                 const double* coord,
+                                 const int* atype,
+                                 const double* cell,
+                                 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] 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_DeepPotModelDeviComputef2(DP_DeepPotModelDevi* dp,
+                                  const int nframes,
+                                  const int natoms,
+                                  const float* coord,
+                                  const int* atype,
+                                  const float* cell,
+                                  const float* fparam,
+                                  const float* aparam,
+                                  double* energy,
+                                  float* force,
+                                  float* virial,
+                                  float* atomic_energy,
+                                  float* atomic_virial);
+
 /**
  * @brief Evaluate the energy, force and virial by using a DP model deviation
  *with neighbor list. (double version)