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dft_tools
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Fixed band selection indices for projectors 

There was an inconsistency in the convention on the position of the
subarray corresponding to projectors within the selected window.
In some cases the subarray was defined from 0 to ib_max, in other cases
it was from 'ib1 - ib_min' to 'ib2 - ib_min'.
Now the global convention is that the projectors for a given window
are stored in a slice '0:ib_max', where 'ib_max = ib2 - ib1 + 1'.
This commit is contained in:
Oleg E. Peil 2015-10-20 17:37:17 +02:00
parent 8a71cbe6b0
commit 99713edbc4
1 changed files with 8 additions and 8 deletions
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16
python/vasp/plotools.py
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@ -266,13 +266,15 @@ class ProjectorGroup:
p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb]
# Now orthogonalize the obtained block projector
p_orth, overl, eig = orthogonalize_projector_matrix(p_mat)
print "ik = ", ik
print overl.real
# Distribute back projectors in the same order
for ish in self.ishells:
shell = self.shells[ish]
blocks = bl_map[ish]['bmat_blocks']
for ion in xrange(nion):
i1, i2 = blocks[ion]
shell.proj_win[ion, isp, ik, :nlm, :nb] = p_mat[i1:i2, :nb]
shell.proj_win[ion, isp, ik, :nlm, :nb] = p_orth[i1:i2, :nb]
################################################################################
@ -365,9 +367,8 @@ class ProjectorShell:
is_b = min(isp, ns_band)
ib1 = self.ib_win[ik, is_b, 0]
ib2 = self.ib_win[ik, is_b, 1] + 1
ib1_win = ib1 - self.ib_min
ib2_win = ib2 - self.ib_min
self.proj_win[:, isp, ik, :, ib1_win:ib2_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
ib_win = ib2 - ib1
self.proj_win[:, isp, ik, :, :ib_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
################################################################################
#
@ -438,13 +439,13 @@ def generate_plo(conf_pars, el_struct):
pgroups = []
for gr_par in conf_pars.groups:
pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw)
pgroup.orthogonalize()
print "Density matrix:"
dm, ov = pshells[pgroup.ishells[0]].density_matrix(el_struct)
print dm
print
print "Overlap:"
print ov
# pgroup.orthogonalize()
pgroups.append(pgroup)
return pshells, pgroups
@ -630,9 +631,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
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.ib_min
ib2_win = ib2 - shell.ib_min
for ib in xrange(ib1_win, ib2_win + 1):
ib_win = ib2 - ib1 + 1
for ib in xrange(ib_win):
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")