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Added a parser for the new LOCPROJ (VASP >= 5.4.2)

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This commit is contained in:
Oleg E. Peil 2015-11-27 15:38:51 +01:00
parent fccb5cb2cf
commit 1fd2a1af6a
1 changed files with 69 additions and 1 deletions
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70
python/converters/plovasp/vaspio.py
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@ -92,7 +92,8 @@ class Plocar:
vasp_dir += '/'
# self.params, self.plo, self.ferw = c_plocar_io.read_plocar(vasp_dir + plocar_filename)
self.proj_params, self.plo = self.temp_parser(projcar_filename=vasp_dir + "PROJCAR", locproj_filename=vasp_dir + "LOCPROJ")
# self.proj_params, self.plo = self.temp_parser(projcar_filename=vasp_dir + "PROJCAR", locproj_filename=vasp_dir + "LOCPROJ")
self.proj_params, self.plo = self.locproj_parser(locproj_filename=vasp_dir + "LOCPROJ")
def temp_parser(self, projcar_filename='PROJCAR', locproj_filename='LOCPROJ'):
r"""
@ -173,6 +174,73 @@ class Plocar:
return proj_params, plo
def locproj_parser(self, locproj_filename='LOCPROJ'):
r"""
Parses LOCPROJ (for VASP >= 5.4.2) to get VASP projectors.
This is a prototype parser that should eventually be written in C for
better performance on large files.
Returns projector parameters (site/orbital indices etc.) and an array
with projectors.
"""
orb_labels = ["s", "py", "pz", "px", "dxy", "dyz", "dz2", "dxz", "dx2-y2",
"fz3", "fxz2", "fyz2", "fz(x2-y2)", "fxyz", "fx(x2-3y2)", "fy(3x2-y2)"]
def lm_to_l_m(lm):
l = int(np.sqrt(lm))
m = lm - l*l
return l, m
# Read the first line of LOCPROJ to get the dimensions
with open(locproj_filename, 'rt') as f:
line = f.readline()
nspin, nk, nband, nproj = map(int, line.split())
plo = np.zeros((nproj, nspin, nk, nband), dtype=np.complex128)
proj_params = [{} for i in xrange(nproj)]
iproj_site = 0
is_first_read = True
# First read the header block with orbital labels
line = self.search_for(f, "^ *ISITE")
ip = 0
while line:
sline = line.split()
isite = int(sline[1])
label = sline[-1]
lm = orb_labels.index(label)
l, m = lm_to_l_m(lm)
# ip_new = iproj_site * norb + il
# ip_prev = (iproj_site - 1) * norb + il
proj_params[ip]['label'] = label
proj_params[ip]['isite'] = isite
proj_params[ip]['l'] = l
proj_params[ip]['m'] = m
ip += 1
line = f.readline().strip()
assert ip == nproj, "Number of projectors in the header is wrong in LOCPROJ"
for ispin in xrange(nspin):
for ik in xrange(nk):
for ib in xrange(nband):
for ip in xrange(nproj):
line = ""
while not line:
line = f.readline().strip()
sline = line.split()
ctmp = complex(float(sline[4]), float(sline[5]))
plo[ip, ispin, ik, ib] = ctmp
print "Read parameters:"
for il, par in enumerate(proj_params):
print il, " -> ", par
return proj_params, plo
def search_for(self, f, patt):
r"""