def generate(q=0,runtype='relax',functional='PBE',soc=False,relaxcell=False):
"""
Generate INCAR file.
Parameters
----------
[optional] q (int): net charge of system. Default=0.
[optional] runtype (str): type of calculation: relax(default)/dos/bands/dielectric
[optional] functional (str): type of functional: PBE(default)/SCAN+rVV10
[optional] soc (bool): to include spin-orbit coupling? Default=False.
[optional] relaxcell (bool): to relax cell lattice parameters? Default=Fase.
"""
dir_sub = os.getcwd()
poscar = Poscar.from_file(os.path.join(dir_sub,"POSCAR"))
potcar = Potcar.from_file(os.path.join(dir_sub,"POTCAR"))
wavecar = os.path.exists(os.path.join(dir_sub,"WAVECAR")) ## just a boolean (does file exist)
chgcar = os.path.exists(os.path.join(dir_sub,"CHGCAR")) ## just a boolean (does file exist)
inc = IncarSettings(functional.split("+"),runtype,int(q),poscar,potcar,wavecar,chgcar)
inc.setparams()
if soc:
inc.mag(ncl=True)
inc.soc()
if relaxcell:
inc.ionicrelax(isif=3)
inc.parallel(ncore=1)
inc.output(lcharg=True)
if runtype == 'dielectric':
inc.dielectric()
inc.startup(isym=None)
inc.parallel(ncore=None)
inc.output(lvtot=None,lvhar=None)
inc.stripNone()
with open(os.path.join(dir_sub,"INCAR"),'w') as f:
f.write(Incar.get_string(inc.params,sort_keys=False))
# dir_sub = dir_sub+"dos/"
poscar = Poscar.from_file(os.path.join(dir_sub,"POSCAR"))
potcar = Potcar.from_file(os.path.join(dir_sub,"POTCAR"))
wavecar = os.path.exists(os.path.join(dir_sub,"WAVECAR")) ## just a boolean (does file exist)
chgcar = os.path.exists(os.path.join(dir_sub,"CHGCAR")) ## just a boolean (does file exist)
inc = IncarSettings(args.functional.split("+"),args.runtype,args.q,poscar,potcar,wavecar,chgcar)
inc.setparams()
if args.soc:
inc.mag(ncl=True)
inc.soc()
inc.stripNone()
with open(os.path.join(dir_sub,"INCAR"),'w') as f:
f.write(Incar.get_string(inc.params,sort_keys=False))
# func = "PBE"
## func = ["SCAN","rVV10"]
# if type(func) is not list:
# func = [func]
## runtype = "relax"
## runtype = "dos"
# runtype = "bands"
#
## dir_main = "mp-2815_MoS2/"
## dir_main = "Y:/MoS2/monolayer_Nbsub/SCAN_vdW/mag/"
# dir_main = "Y:/WSe2/monolayer/GGA/mag/"
#
# for q in [-2]:
