ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7631 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2012-02-01 00:01:36 +00:00
parent 2e514cd513
commit 915cd9188e
1 changed files with 4 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/KIM/pair_kim.cpp
View File

@ -400,14 +400,16 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
*pRij=&Rij[0]; *pRij=&Rij[0];
KIM_API_model *pkim = (KIM_API_model *) *kimmdl; KIM_API_model *pkim = (KIM_API_model *) *kimmdl;
//get neighObj from KIM API obj //get neighObj from KIM API obj
if (key1strun) { //this block will be changed in case of hybride/composite KIM potential //this block will be changed in case of hybride/composite KIM potential
if (key1strun) {
int kimerr; int kimerr;
neighObject_ind = pkim->get_index((char*) "neighObject",&kimerr); neighObject_ind = pkim->get_index((char*) "neighObject",&kimerr);
self->kim_error(__LINE__,"get_neigh:get_index of : neighObject",kimerr); self->kim_error(__LINE__,"get_neigh:get_index of : neighObject",kimerr);
NeighList * neiobj = (NeighList * ) (*pkim)[neighObject_ind].data; NeighList * neiobj = (NeighList * ) (*pkim)[neighObject_ind].data;
numberOfAtoms_ind= pkim->get_index((char *) "numberOfAtoms",&kimerr); numberOfAtoms_ind= pkim->get_index((char *) "numberOfAtoms",&kimerr);