You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
39 lines
1.1 KiB
39 lines
1.1 KiB
2 years ago
|
def nwchem(job,method,nproc,geom,charge,mult,scalfreq,restart,conv_thr,iter):
|
||
|
|
# Extracting geometry information
|
||
|
|
symb = []
|
||
|
|
x = []
|
||
|
|
y = []
|
||
|
|
z = []
|
||
|
|
with open(geom, 'r') as f:
|
||
|
|
nAtom = next(f)
|
||
|
|
next(f)
|
||
|
|
for line in f:
|
||
|
|
arr = line.split()
|
||
|
|
symb.append(arr[0])
|
||
|
|
x.append(arr[1])
|
||
|
|
y.append(arr[2])
|
||
|
|
z.append(arr[3])
|
||
|
|
with open('cmmd.in','w') as f:
|
||
|
|
if restart == 'true':
|
||
|
|
print("restart cmmde_nw",file=f)
|
||
|
|
else:
|
||
|
|
print("start cmmde_nw",file=f)
|
||
|
|
print("""title "NWChem calculation"
|
||
|
|
|
||
|
|
geometry units au""",file=f)
|
||
|
|
for i,x,y,z in zip(symb,x,y,z):
|
||
|
|
print("{} {} {} {}".format(i,x,y,z),file=f)
|
||
|
|
print("end",file=f)
|
||
|
|
basis_set = method.split()[1]
|
||
|
|
print("""basis
|
||
|
|
* library {}
|
||
|
|
end""".format(basis_set),file=f)
|
||
|
|
print("""scf
|
||
|
|
thresh {}
|
||
|
|
maxiter {}
|
||
|
|
end""".format(conv_thr,iter),file=f)
|
||
|
|
if job == 'opt':
|
||
|
|
print("task scf optimize",file=f)
|
||
|
|
else:
|
||
|
|
print("task scf",file=f)
|