Function DP_DeepPotCompute

Function DP_DeepPotCompute#

Function Documentation#

void DP_DeepPotCompute(DP_DeepPot *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)#

Evaluate the energy, force and virial by using a DP. (double version)

Attention

The number of frames is assumed to be 1.

Warning

The output arrays should be allocated before calling this function. Pass NULL if not required.

Parameters:

  • dp – [in] The DP to use.

  • natoms – [in] The number of atoms.

  • coord – [in] The coordinates of atoms. The array should be of size natoms x 3.

  • atype – [in] The atom types. The array should contain natoms ints.

  • box – [in] The cell of the region. The array should be of size 9. Pass NULL if pbc is not used.

  • energy – [out] Output energy.

  • force – [out] Output force. The array should be of size natoms x 3.

  • virial – [out] Output virial. The array should be of size 9.

  • atomic_energy – [out] Output atomic energy. The array should be of size natoms.

  • atomic_virial – [out] Output atomic virial. The array should be of size natoms x 9.