mirror of
https://github.com/triqs/dft_tools
synced 2024-08-28 23:12:02 +02:00
Added output of projector groups
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:
parent
2472341cd0
commit
586b11c93f
@ -459,8 +459,10 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
|
||||
head_dict['nb_max'] = pgroup.nb_max
|
||||
|
||||
head_shells = []
|
||||
for shell in pgroup.shells:
|
||||
for ish in pgroup.ishells:
|
||||
shell = pgroup.shells[ish]
|
||||
sh_dict = {}
|
||||
sh_dict['shell_index'] = ish
|
||||
sh_dict['lorb'] = shell.lorb
|
||||
sh_dict['ndim'] = shell.ndim
|
||||
# Convert ion indices from the internal representation (starting from 0)
|
||||
@ -477,8 +479,42 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
|
||||
|
||||
with open(plo_fname, 'wt') as f:
|
||||
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")
|
||||
|
||||
|
||||
################################################################################
|
||||
#
|
||||
# output_as_text
|
||||
|
Loading…
Reference in New Issue
Block a user