GFNFF: Update ntrans in latPoint structure (grimme-lab#993)

Signed-off-by: Johannes Gorges <[email protected]>
gorges97 · Mar 27, 2024 · d12593d · d12593d
1 parent b544c33
commit d12593d
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/src/gfnff/gfnff_ini.f90 b/src/gfnff/gfnff_ini.f90
@@ -248,6 +248,7 @@ integer function itabrow6(i)
 
         call init_l(latPoint, env, mol%lattice, mol%boundaryCondition, MaxCutOff)
         call latPoint%getLatticepoints(transVec, MaxCutOff)
+        latPoint%ntrans = size(transVec, dim=2)
         allocate(dcndL(3,3,mol%n),source = 0.0d0)
         call getCoordinationNumber(mol, latPoint%nTrans, transVec, 40.0_wp, 5, cn, dcn, dcndL, param)   
         deallocate(dcndL)