Function DP_DipoleChargeModifierComputeNListf#
Defined in File c_api.h
Function Documentation#
- void DP_DipoleChargeModifierComputeNListf(DP_DipoleChargeModifier *dcm, const int natom, const float *coord, const int *atype, const float *cell, const int *pairs, const int npairs, const float *delef_, const int nghost, const DP_Nlist *nlist, float *dfcorr_, float *dvcorr_)#
Evaluate the force and virial correction by using a dipole charge modifier with the neighbor list. (float 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 natoms x 3.
atype – [in] The atom types. The array should contain natoms 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 natoms 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 natoms x 3.
dvcorr_ – [out] Output virial correction. The array should be of size 9.