Dice Player Translation, Initial work on Dice Processes

This commit adds the functions responsible for creating Dice inputs and calling dice it self, the original functions were removed from the Dice.py file and added to SetGlobals' Internal and Dice classes

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
2021-11-05 16:06:31 +00:00
parent f5e4c7ba1f
commit 0d877e3dce
24 changed files with 700 additions and 3382 deletions

View File

@@ -2,20 +2,21 @@
initcyc = 1
maxcyc = 3
opt = NO
nprocs = 2
qmprog = g09
nprocs = 4
qmprog = g16
lps = no
ghosts = no
altsteps = 20000
# dice
ncores = 1
ncores = 3
nmol = 1 100
dens = 0.75
nstep = 40000 60000 50000
isave = 1000
ljname = phb.pot
outname = phb
init = yes
# Gaussian
level = MP2/aug-cc-pVTZ