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Fixed band selection indices for projectors

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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] p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb]
# Now orthogonalize the obtained block projector # Now orthogonalize the obtained block projector
p_orth, overl, eig = orthogonalize_projector_matrix(p_mat) p_orth, overl, eig = orthogonalize_projector_matrix(p_mat)
print "ik = ", ik
print overl.real
# Distribute back projectors in the same order # Distribute back projectors in the same order
for ish in self.ishells: for ish in self.ishells:
shell = self.shells[ish] shell = self.shells[ish]
blocks = bl_map[ish]['bmat_blocks'] blocks = bl_map[ish]['bmat_blocks']
for ion in xrange(nion): for ion in xrange(nion):
i1, i2 = blocks[ion] 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) is_b = min(isp, ns_band)
ib1 = self.ib_win[ik, is_b, 0] ib1 = self.ib_win[ik, is_b, 0]
ib2 = self.ib_win[ik, is_b, 1] + 1 ib2 = self.ib_win[ik, is_b, 1] + 1
ib1_win = ib1 - self.ib_min ib_win = ib2 - ib1
ib2_win = ib2 - self.ib_min self.proj_win[:, isp, ik, :, :ib_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
self.proj_win[:, isp, ik, :, ib1_win:ib2_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
################################################################################ ################################################################################
# #
@ -438,13 +439,13 @@ def generate_plo(conf_pars, el_struct):
pgroups = [] pgroups = []
for gr_par in conf_pars.groups: for gr_par in conf_pars.groups:
pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw) pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw)
pgroup.orthogonalize()
print "Density matrix:" print "Density matrix:"
dm, ov = pshells[pgroup.ishells[0]].density_matrix(el_struct) dm, ov = pshells[pgroup.ishells[0]].density_matrix(el_struct)
print dm print dm
print print
print "Overlap:" print "Overlap:"
print ov print ov
# pgroup.orthogonalize()
pgroups.append(pgroup) pgroups.append(pgroup)
return pshells, pgroups return pshells, pgroups
@ -630,9 +631,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
for ion in xrange(nion): for ion in xrange(nion):
for ilm in xrange(nlm): for ilm in xrange(nlm):
ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1] ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1]
ib1_win = ib1 - shell.ib_min ib_win = ib2 - ib1 + 1
ib2_win = ib2 - shell.ib_min for ib in xrange(ib_win):
for ib in xrange(ib1_win, ib2_win + 1):
p = shell.proj_win[ion, isp, ik, ilm, ib] 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("{0:16.10f}{1:16.10f}\n".format(p.real, p.imag))
f.write("\n") f.write("\n")