nd_imp = {}
for i in icols_ind.keys():
nl_all = []
nd_all = []
for icix in icols_ind[i]:
nl_all.append(nl[icix])
nd_all.append(nd[icix])
nl_imp[i] = reduce(lambda x, y: x + y, nl_all) / len(nl_all)
nd_imp[i] = reduce(lambda x, y: x + y, nd_all) / len(nd_all)
print >> fh_info, 'nl_imp=', nl_imp
print >> fh_info, 'nd_imp=', nd_imp
return (nl_imp, nd_imp)
if __name__ == '__main__':
w2k = utils.W2kEnvironment() # W2k filenames and paths
m_extn = 'dn'
inl = indmffile.Indmfl(w2k.case) # case.indmfl file
inl.read() # case.indmfl read
icols_ind = {0: [1]}
(nl_imp, nd_imp) = FindLatticeNd(w2k.case,
m_extn,
inl.siginds,
icols_ind,
sys.stdout,
'scfdmft1',
cmplx=True)
print nl_imp, nd_imp
Saved the projector wave function into projectorw.dat file.
There are two Rmt used in this code. The first Rmt1 is muffin-thin sphere
from structure file. The second is Rmt2 and is written in case.indmfl file.
"""
parser = optparse.OptionParser(usage)
parser.add_option("-l",
"--localize",
dest="localize",
type="int",
default=1,
help="How localized should be the function")
# Next, parse the arguments
(options, args) = parser.parse_args()
w2k = utils.W2kEnvironment()
atms, Lsa, icpsa, Rm2 = ReadIndmfl(w2k.case)
choice = raw_input(
"""Should linearization energy for the projector be\n [1]: EF or\n [2]: DFT linearization energy.\n Enter [1|2]: """
)
if choice.strip() == '1':
Emu = 'EF'
else:
Emu = 'Emu'
projw = main(w2k.case, atms, Lsa, icpsa, Rm2, options.localize, Emu)
for Rx, Ag, Bg, A, B in projw:
subplot(2, 1, 1)
To give filename, you can use the following expressions:
- word 'case', which will be replaced by current case, determined by
the presence of struct file.
- '?', which will be replaced by icix.
"""
parser = optparse.OptionParser(usage)
parser.add_option("-o", "--osig", dest="osig", default='sig.inp', help="filename of the output self-energy file. Default: 'sig.inp'")
parser.add_option("-i", "--isig", dest="isig", default='imp.?/sig.out', help="filename of the input self-energy from all impurity problems. Default: 'imp.?/sig.out'")
parser.add_option("-l", "--lext", dest="m_extn", default='', help="For magnetic calculation, it can be 'dn'.")
parser.add_option("-m", "--mix", dest="mix", type=float, default=1.0, help="Mixing parameter for self-energy. Default=1 -- no mixing")
# Next, parse the arguments
(options, args) = parser.parse_args()
env = utils.W2kEnvironment()
case = env.case
options.osig = re.sub(r'case', case, options.osig)
options.isig = re.sub(r'case', case, options.isig)
print 'case=%s, isig=%s, osig=%s' % (case, options.isig, options.osig)
inl = indmffile.Indmfl(case)
inl.read()
if options.m_extn:
inldn = indmffile.Indmfl(case, 'indmfl'+options.m_extn)
inldn.read()
iSiginds = utils.ParsIndmfi(case)
