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Added output of projector groups

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The output of projected-group files is implemented. The data is stored
into files <basename>.pg<Ng>, where 'Ng' starts from 1.
This commit is contained in:
Oleg E. Peil 2015-08-18 11:36:08 +02:00 committed by Michel Ferrero
parent 2472341cd0
commit 586b11c93f
1 changed files with 38 additions and 2 deletions
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38
python/converters/vasp/python/plotools.py
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@ -459,8 +459,10 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
head_dict['nb_max'] = pgroup.nb_max head_dict['nb_max'] = pgroup.nb_max
head_shells = [] head_shells = []
for shell in pgroup.shells: for ish in pgroup.ishells:
shell = pgroup.shells[ish]
sh_dict = {} sh_dict = {}
sh_dict['shell_index'] = ish
sh_dict['lorb'] = shell.lorb sh_dict['lorb'] = shell.lorb
sh_dict['ndim'] = shell.ndim sh_dict['ndim'] = shell.ndim
# Convert ion indices from the internal representation (starting from 0) # Convert ion indices from the internal representation (starting from 0)
@ -477,6 +479,40 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
with open(plo_fname, 'wt') as f: with open(plo_fname, 'wt') as f:
f.write(header + "\n") f.write(header + "\n")
f.write("#END OF HEADER\n")
# Eigenvalues within the window
f.write("# Eigenvalues within the energy window: %s, %s\n"%(pgroup.emin, pgroup.emax))
nk, nband, ns_band = el_struct.eigvals.shape
for isp in xrange(ns_band):
f.write("# is = %i\n"%(isp + 1))
for ik in xrange(nk):
ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1]
f.write(" %i %i\n"%(ib1, ib2))
for ib in xrange(ib1, ib2 + 1):
f.write("%15.7f\n"%(el_struct.eigvals[ik, ib, isp]))
# Projected shells
f.write("# Projected shells\n")
f.write("# Shells: %s\n"%(pgroup.ishells))
for ish in pgroup.ishells:
shell = pgroup.shells[ish]
f.write("# Shell %i\n"%(ish))
nion, ns, nk, nlm, nb = shell.proj_win.shape
for isp in xrange(ns):
f.write("# is = %i\n"%(isp + 1))
for ik in xrange(nk):
f.write("# ik = %i\n"%(ik + 1))
for ion in xrange(nion):
for ilm in xrange(nlm):
ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1]
ib1_win = ib1 - shell.nb_min
ib2_win = ib2 - shell.nb_min
for ib in xrange(ib1_win, ib2_win + 1):
p = shell.proj_win[ion, isp, ik, ilm, ib]
f.write("{0:16.10f}{1:16.10f}\n".format(p.real, p.imag))
f.write("\n")
################################################################################ ################################################################################