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updated spectrum parser to work for newer TDDFT root output format

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This commit is contained in:
Ken Lopata 2013-07-11 18:06:32 +00:00
parent b665a3d8a6
commit f460ea956c
1 changed files with 34 additions and 10 deletions
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44
contrib/parsers/nw_spectrum.py
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@ -261,21 +261,35 @@ def parse_input_tddft (opts):
line_strip = line.strip()
# ##
# ## OLD WAY
# ##
# ## Note, I would ideally .split() the line directly, but you
# ## can have cases like Root356 (for three digit root numbers)
# ## so I have to do it this ugly way...
# ##
# try:
# line_start = line_strip[0:4] # should contain RootXXX
# line_data = line_strip[7:].split()
# line_n = line_strip[4:7] #contains integer root number
# line_e = line_data[-2] # should contain excitation energy
# line_ev_tag = line_data[-1] # should contain "eV"
# except:
# raise Exception ("Failed to parse data line for root: {0}".format(line_strip))
##
## Note, I would ideally .split() the line directly, but you
## can have cases like Root356 (for three digit root numbers)
## so I have to do it this ugly way...
## NEW WAY after Niri changed formatting, e.g.:
## Root 48 singlet a 57.454053695 a.u. 1563.4050 eV
##
line_strip = line.strip()
line_split = line_strip.split()
try:
line_start = line_strip[0:4] # should contain RootXXX
line_data = line_strip[7:].split()
line_n = line_strip[4:7] #contains integer root number
line_e = line_data[-2] # should contain excitation energy
line_ev_tag = line_data[-1] # should contain "eV"
line_start = line_split[0] # contains "Root"
line_n = line_split[1] # contains root number (int)
line_ev_tag = line_split[-1] # contains "eV"
line_e = line_split[-2] # contains excitation energy in eV
except:
raise Exception ("Failed to parse data line for root: {0}".format(line_strip))
# print (line_start, line_n, line_data) #debugging
if line_start == "Root" and line_ev_tag == "eV":
try:
@ -286,6 +300,16 @@ def parse_input_tddft (opts):
else:
raise Exception ("Unexpected format for root: {0}".format(line_strip))
if line_start == "Root" and line_ev_tag == "eV":
try:
n = int(line_n)
energy_ev = float(line_e)
except:
raise Exception ("Failed to convert root values: {0}".format(line_strip))
else:
raise Exception ("Unexpected format for root: {0}".format(line_strip))
##
## Now look for oscillator strength, which will be a few