Initial work in the Molecule and Atom class

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
2021-06-29 17:16:00 -03:00
parent 7d74c3fb3e
commit 292995d0ea
4 changed files with 54 additions and 1 deletions
--- a/DPpack/SetGlobals.py
+++ b/DPpack/SetGlobals.py
@@ -21,7 +21,7 @@ internal = {}
 ## Diceplayer:
 player['maxcyc'] = 1
 player['initcyc'] = 1        # May restart an optimization (append to geoms.xyz from start)
-player['nprocs'] = 1f
+player['nprocs'] = 1
 player['switchcyc'] = 3		 # At which step start doing only one QM calculation (geom & chg)
 player['altsteps'] = 20000   # Steps for thermalization when starting from previous step
 player['maxstep'] = 0.3      # Maxstep for geometry relaxation in Bohr