Merge pull request #1727 from yafshar/master (d02f8067) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+22 −7

Original line number	Diff line number	Diff line
		@@ -740,19 +740,14 @@ void PairKIM::kim_init()
		kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,
		KIM_COMPUTE_ARGUMENT_NAME_numberOfParticles,
		&lmps_local_tot_num_atoms);
		if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy,
		KIM_SUPPORT_STATUS_notSupported))
		kimerror = kimerror \|\| KIM_ComputeArguments_SetArgumentPointerDouble(pargs,
		KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
		&(eng_vdwl));
		if (kimerror) error->all(FLERR,"Unable to set KIM argument pointer");

		kimerror = KIM_ComputeArguments_SetCallbackPointer(pargs,
		KIM_COMPUTE_CALLBACK_NAME_GetNeighborList,
		KIM_LANGUAGE_NAME_cpp,
		reinterpret_cast<KIM_Function *>(get_neigh),
		reinterpret_cast<void *>(this));

		if (kimerror) error->all(FLERR,"Unable to register KIM pointers");
		if (kimerror) error->all(FLERR,"Unable to set KIM call back pointer");
		}

		/* ---------------------------------------------------------------------- */
		@@ -763,6 +758,26 @@ void PairKIM::set_argument_pointers()
		kimerror = KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs, KIM_COMPUTE_ARGUMENT_NAME_coordinates, &(atom->x[0][0]));

		// Set KIM pointer appropriately for Energy
		if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy,
		KIM_SUPPORT_STATUS_notSupported))
		{
		if (KIM_SupportStatus_Equal(kim_model_support_for_energy,
		KIM_SUPPORT_STATUS_required)
		\|\| (eflag_global == 1))
		{
		kimerror = kimerror \|\|
		KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,&(eng_vdwl));
		}
		else
		{
		kimerror = kimerror \|\|
		KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
		reinterpret_cast<double * const>(NULL));
		}
		}
		// Set KIM pointer appropriately for particalEnergy
		if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
		KIM_SUPPORT_STATUS_required)

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