Conor: Created page with "Save the following text into a file called '''parse_qp.py'''

 #! /usr/bin/env python3 import sys  def parse_report(file_qp):    #    outl=[]    outd={}    fl=open(file_qp..."

2020-01-21T14:41:21Z

Created page with "Save the following text into a file called '''parse_qp.py''' <pre> #! /usr/bin/env python3 import sys def parse_report(file_qp): # outl=[] outd={} fl=open(file_qp..."

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Save the following text into a file called '''parse_qp.py'''
<pre>
#! /usr/bin/env python3
import sys

def parse_report(file_qp):
#
outl=[]
outd={}
fl=open(file_qp,"r")
#
for line in fl:
#
if "# X G`s" in line:
outd["X_gvect"]=int(line.split()[-1])
if "# X bands" in line:
outd["X_bands"]=int(line.split()[-1])
if "# Sc/G bands" in line:
outd["G_bands"]=int(line.split()[-1])
if "#" in line: continue
if len(line) == 0: continue
s=line.split()
if len(s) != 5 : continue

data=[float(s[0]),float(s[1]),float(s[2]),float(s[3])]
outl.append(data)
outd["qp_list"]=outl

fl.close()
return outd

def formatter(val,maxfield=12):
sval=str(val)
return " "*(maxfield-len(sval))+sval

def print_qp_data(outd=None,val=None):
if outd == None:
strout = formatter("# Xo_gvect")
strout += formatter("Xo_nbnd")
strout += formatter("G_nbnd")
strout += formatter("Egap [eV]")
print(strout)
return

outl=outd["qp_list"]
#
# determine top of the valence
if val==None:
for dat in outl:
if dat[2] == 0.0:
val=int(dat[1])
break

# valence top was not found
if val == None: sys.exit(2)

# compute the gap
homo=-10000
lumo=+10000
for dat in outl:
tmp=(dat[2]+dat[3])
if (dat[1]==val+1):
if (tmp<lumo): lumo=tmp
if (dat[1]==val):
if (tmp>homo): homo=tmp
#
egap=lumo-homo
egap_str=str("%10.6f" % egap)
#
stdout = formatter(outd["X_gvect"])
stdout += formatter(outd["X_bands"])
stdout += formatter(outd["G_bands"])
stdout += formatter(egap_str)
print(stdout)

def main(argv):
#
usage_str='''
Usage parse_qp.py [-h,--help] file_qp1 file_qp2...
'''
#
if len(argv) == 1:
print(usage_str)
sys.exit(1)
if argv[1]=="-h" or argv[1]=="--help":
print(usage_str)
sys.exit(0)
#
print_qp_data()
flist=argv
for f in flist[1:]:
#
outd=parse_report(f)
print_qp_data(outd)

if __name__ == "__main__":
main(sys.argv)
</pre>

Parse qp.py - Revision history

Conor: Created page with "Save the following text into a file called '''parse_qp.py'''
#! /usr/bin/env python3 import sys def parse_report(file_qp): # outl=[] outd={} fl=open(file_qp..."