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Modified LOCPROJ parser to conform to new format

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The format of LOCPROJ has been modified again (in VASP 5.4.2
build from Dec 02, 2015).
Now, there is an additional line before each projector block
providing the spin, k-, and band indices, as well as
eigenvalues and Fermi weights.
This commit is contained in:
Oleg E. Peil 2015-12-04 12:08:33 +01:00
parent 1bfacd3883
commit 34bc2b6225
1 changed files with 6 additions and 2 deletions
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8
python/converters/plovasp/vaspio.py
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@ -195,6 +195,7 @@ class Plocar:
# Read the first line of LOCPROJ to get the dimensions # Read the first line of LOCPROJ to get the dimensions
with open(locproj_filename, 'rt') as f: with open(locproj_filename, 'rt') as f:
line = f.readline() line = f.readline()
line = line.split("#")[0]
nspin, nk, nband, nproj = map(int, line.split()) nspin, nk, nband, nproj = map(int, line.split())
plo = np.zeros((nproj, nspin, nk, nband), dtype=np.complex128) plo = np.zeros((nproj, nspin, nk, nband), dtype=np.complex128)
@ -224,15 +225,18 @@ class Plocar:
assert ip == nproj, "Number of projectors in the header is wrong in LOCPROJ" assert ip == nproj, "Number of projectors in the header is wrong in LOCPROJ"
# TODO: one can read eigenvalues and Fermi weights from lines starting with "orbital"
# at the moment we ignore them
patt = re.compile("^orbital")
for ispin in xrange(nspin): for ispin in xrange(nspin):
for ik in xrange(nk): for ik in xrange(nk):
for ib in xrange(nband): for ib in xrange(nband):
for ip in xrange(nproj): for ip in xrange(nproj):
line = "" line = ""
while not line: while not line or not re.match(patt, line) is None:
line = f.readline().strip() line = f.readline().strip()
sline = line.split() sline = line.split()
ctmp = complex(float(sline[4]), float(sline[5])) ctmp = complex(float(sline[1]), float(sline[2]))
plo[ip, ispin, ik, ib] = ctmp plo[ip, ispin, ik, ib] = ctmp
print "Read parameters:" print "Read parameters:"