add XTB1 to the DFTB+ module

main
Aditya Wibawa Sakti 2 years ago
parent 500f7c3fd1
commit be5cb3dce0
  1. 2
      bin/cmmde.py
  2. BIN
      lib/__pycache__/cmmde_dftb.cpython-39.pyc
  3. 3
      lib/cmmde_dftb.py

@ -357,7 +357,7 @@ if opt.job == 'checkopt' and opt.software == 'dock':
checkopt(opt.nligands)
if opt.software == 'dftb':
if '.xyz' in opt.input:
if '.xyz' in opt.input or '.gen' in opt.input:
geom = opt.input
elif 'POSCAR' in opt.input or '.poscar' in opt.input:
poscar2gen(opt.input)

@ -225,7 +225,8 @@ def dftb(geom,job,activeatoms,method,parapath,dispersion,kpts,hcorr):
0 0 {}
{} {} {}
}}
}}""".format(kpts[0],kpts[1],kpts[2],shift,shift,shift))
}}""".format(kpts[0],kpts[1],kpts[2],shift,shift,shift),file=f)
else:
print("Hamiltonian = DFTB {",file=f)
if method == 'DFTB2':
print("scc = Yes",file=f)

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