Searched refs:atmcount (Results 1 – 2 of 2) sorted by relevance
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/ |
| H A D | grid_ao_drv.c | 157 const int atmcount = atmend - atmstart; in GTOeval_sph_iter() local
163 double *eprim = grid2atm + atmcount*3*BLKSIZE; in GTOeval_sph_iter()
167 atm+atmstart*ATM_SLOTS, atmcount, bas, nbas, env); in GTOeval_sph_iter()
221 const int atmcount = atmend - atmstart; in GTOeval_cart_iter() local
226 double *eprim = grid2atm + atmcount*3*BLKSIZE; in GTOeval_cart_iter()
229 atm+atmstart*ATM_SLOTS, atmcount, bas, nbas, env); in GTOeval_cart_iter()
267 const int atmcount = atmend - atmstart; in GTOeval_spinor_iter() local
275 double *eprim = grid2atm + atmcount*3*BLKSIZE; in GTOeval_spinor_iter()
279 atm+atmstart*ATM_SLOTS, atmcount, bas, nbas, env); in GTOeval_spinor_iter()
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| /dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/ |
| H A D | MoleculeData.cpp | 1946 long atmcount=0; in CreateFMOFragmentation() local
1952 atmcount++; in CreateFMOFragmentation()
1955 fragCenters[ifrag].x /= (float) atmcount; in CreateFMOFragmentation()
1956 fragCenters[ifrag].y /= (float) atmcount; in CreateFMOFragmentation()
1957 fragCenters[ifrag].z /= (float) atmcount; in CreateFMOFragmentation()
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