Function DP_DipoleChargeModifierComputeNList

Function DP_DipoleChargeModifierComputeNList#

Function Documentation#

void DP_DipoleChargeModifierComputeNList(DP_DipoleChargeModifier *dcm, const int natom, const double *coord, const int *atype, const double *cell, const int *pairs, const int npairs, const double *delef_, const int nghost, const DP_Nlist *nlist, double *dfcorr_, double *dvcorr_)#

Evaluate the force and virial correction by using a dipole charge modifier with the neighbor list. (double version)

Warning

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

Parameters:

  • dcm – [in] The dipole charge modifier to use.

  • natoms – [in] The number of atoms.

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

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

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

  • pairs – [in] The pairs of atoms. The list should contain npairs pairs of ints.

  • npairs – [in] The number of pairs.

  • delef_ – [in] The electric field on each atom. The array should be of size nframes x nloc x 3.

  • nghost – [in] The number of ghost atoms.

  • nlist – [in] The neighbor list.

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

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