'Mg': 0,
'Al': 0,
'Si': 0,
'P': 0,
'S': 0,
'Cl': 0,
'Ca': 0,
'In': 0,
'Au': 0,
'X': 0
}
ang2bohr = 1.8897269
bohr2ang = 1. / ang2bohr
na = outputTools.countNumAtoms(input_)
nmlwc = outputTools.countNumMLWC(input_)
#print 'N atoms=', na
#na=na+nmlwc
#print 'N atoms=', na
searchterm = 'Origin'
ox = 0.
oy = 0.
oz = 0.
for line in L:
num_matches = string.count(line, searchterm)
if num_matches:
words = string.split(line)
ox = eval(words[2])
oy = eval(words[3])
##############################################
# count number orbitals
def getNumOrbitals(L):
searchterm = 'Number of states'
for line in L: ## loop over lines of file
num_matches = string.count(line, searchterm)
if num_matches:
word = string.split(line)
no = eval(word[4])
break
return no
##############################################
na = outputTools.countNumAtoms(output)
print '#', na, ' atoms'
searchterm1 = 'IONIC POSITIONS AND FORCES'
searchterm2 = 'Stepper Forces'
previous_coords = []
coords = []
names = []
for i in range(0, na):
previous_coords.append(0)
coords.append(0)
names.append(0)
for line in range(lo): ## loop over lines of file
num_matches1 = string.count(Lo[line], searchterm1)