newchg.chg.append(nc)
if chg1.is_spin_polarized():
print 'Spin polarized'
for i, cd in enumerate(chg1.chgdiff):
cd2 = chg2.chgdiff[i]
if op == '+':
nd = cd + cd2
elif op == '-':
nd = cd - cd2
elif op == '*':
nd = cd * cd2
elif op == '/':
nd = cd / cd2
elif op == 'avg':
nd = (cd + cd2) / 2
newchg.chgdiff.append(nd)
# Screw doing anything fancy with the augmentation charges
# Just take them from the same file as the embedded atoms object.
newchg.aug = chga.aug
newchg.augdiff = chga.augdiff
if options.outfile:
fname = options.outfile
else:
from os.path import basename
fname = basename(chgf1) + oplong + basename(chgf2)
newchg.write(fname)
def chgarith(chgf1, chgf2, op, filename, wcell):
# chgf1 = args[0]
# chgf2 = args[2]
# op = args[1]
chg1 = VaspChargeDensity(chgf1)
chg2 = VaspChargeDensity(chgf2)
# if options.wcell:
# wcell = int(options.wcell)
if wcell == 0:
chga = chg1
elif wcell == 1:
chga = chg2
# else:
# print ('Error, invalid argument to -w option')
# sys.exit(1)
# else:
# chga = chg1
if len(chg1.chg) != len(chg2.chg):
print(
'Number of images in charge density files not equal. Using just the final images in both files.'
)
print('len(chg.chg)', len(chg1.chg), len(chg2.chg))
chg1.chg = [chg1.chg[-1]]
chg1.atoms = [chg1.atoms[-1]]
if chg1.is_spin_polarized():
chg1.chgdiff = [chg1.chgdiff[-1]]
chg2.chgdiff = [chg2.chgdiff[-1]]
chg2.chg = [chg2.chg[-1]]
chg2.atoms = [chg2.atoms[-1]]
newchg = VaspChargeDensity(None)
print('Start charge manipul')
for i, atchg in enumerate(chg1.chg):
c1 = atchg
c2 = chg2.chg[i]
newchg.atoms.append(chga.atoms[i].copy())
if op == '+':
nc = c1 + c2
oplong = '_add_'
elif op == '-':
nc = c1 - c2
oplong = '_sub_'
elif op == '*':
nc = c1 * c2
oplong = '_mult_'
elif op == '/':
nc = c1 / c2
oplong = '_div_'
elif op == 'avg':
nc = (c1 + c2) / 2
oplong = '_avg_'
newchg.chg.append(nc)
if chg1.is_spin_polarized():
print('Spin polarized')
for i, cd in enumerate(chg1.chgdiff):
cd2 = chg2.chgdiff[i]
if op == '+':
nd = cd + cd2
elif op == '-':
nd = cd - cd2
elif op == '*':
nd = cd * cd2
elif op == '/':
nd = cd / cd2
elif op == 'avg':
nd = (cd + cd2) / 2
newchg.chgdiff.append(nd)
# Screw doing anything fancy with the augmentation charges
# Just take them from the same file as the embedded atoms object.
newchg.aug = chga.aug
newchg.augdiff = chga.augdiff
# if options.outfile:
# fname = options.outfile
# else:
# from os.path import basename
# fname = basename(chgf1) + oplong + basename(chgf2)
newchg.write(filename)
return filename