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Fixed bugs related to indices ib_min, ib_max

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There was a mess with indices 'ib_min', 'ib_max' indicating the
selected window. First of all their old names 'nb_min', 'nb_max' were
confusing and because of that they were sometimes incorrectly used as
the maximum size of the window and sometimes as a maximum band index.
Now the convention is more clear: 'ib_min', 'ib_max' correspond to the
minimum/maximum band indices (in terms of original VASP indices) and
'nb_max == ib_max - ib_min + 1' is the maximum number of bands within
the window.
This commit is contained in:
Oleg E. Peil 2015-10-20 12:36:57 +02:00
parent 5f9b884944
commit 8a71cbe6b0
1 changed files with 21 additions and 20 deletions
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41
python/vasp/plotools.py
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@ -125,8 +125,8 @@ def select_bands(eigvals, emin, emax):
nk, nband, ns_band = eigvals.shape nk, nband, ns_band = eigvals.shape
ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32) ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32)
nb_min = 10000000 ib_min = 10000000
nb_max = 0 ib_max = 0
for isp in xrange(ns_band): for isp in xrange(ns_band):
for ik in xrange(nk): for ik in xrange(nk):
for ib in xrange(nband): for ib in xrange(nband):
@ -148,10 +148,10 @@ def select_bands(eigvals, emin, emax):
ib_win[ik, isp, 0] = ib1 ib_win[ik, isp, 0] = ib1
ib_win[ik, isp, 1] = ib2 ib_win[ik, isp, 1] = ib2
nb_min = min(nb_min, ib1) ib_min = min(ib_min, ib1)
nb_max = max(nb_max, ib2) ib_max = max(ib_max, ib2)
return ib_win, nb_min, nb_max return ib_win, ib_min, ib_max
################################################################################ ################################################################################
################################################################################ ################################################################################
@ -187,15 +187,16 @@ class ProjectorGroup:
self.shells = shells self.shells = shells
# Determine the minimum and maximum band numbers # Determine the minimum and maximum band numbers
ib_win, nb_min, nb_max = select_bands(eigvals, self.emin, self.emax) ib_win, ib_min, ib_max = select_bands(eigvals, self.emin, self.emax)
self.ib_win = ib_win self.ib_win = ib_win
self.nb_min = nb_min self.ib_min = ib_min
self.nb_max = nb_max self.ib_max = ib_max
self.nb_max = ib_max - ib_min + 1
# Select projectors within the energy window # Select projectors within the energy window
for ish in self.ishells: for ish in self.ishells:
shell = self.shells[ish] shell = self.shells[ish]
shell.select_projectors(ib_win, nb_min, nb_max) shell.select_projectors(ib_win, ib_min, ib_max)
@ -342,19 +343,19 @@ class ProjectorShell:
# select_projectors # select_projectors
# #
################################################################################ ################################################################################
def select_projectors(self, ib_win, nb_min, nb_max): def select_projectors(self, ib_win, ib_min, ib_max):
""" """
Selects a subset of projectors corresponding to a given energy window. Selects a subset of projectors corresponding to a given energy window.
""" """
self.ib_win = ib_win self.ib_win = ib_win
self.nb_min = nb_min self.ib_min = ib_min
self.nb_max = nb_max self.ib_max = ib_max
nb_max = ib_max - ib_min + 1
# Set the dimensions of the array # Set the dimensions of the array
nb_win = self.nb_max - self.nb_min + 1
nion, ns, nk, nlm, nbtot = self.proj_arr.shape nion, ns, nk, nlm, nbtot = self.proj_arr.shape
# !!! Note that the order of the two last indices is different !!! # !!! Note that the order of the two last indices is different !!!
self.proj_win = np.zeros((nion, ns, nk, nlm, nb_win), dtype=np.complex128) self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128)
# Select projectors for a given energy window # Select projectors for a given energy window
ns_band = self.ib_win.shape[1] ns_band = self.ib_win.shape[1]
@ -364,8 +365,8 @@ 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.nb_min ib1_win = ib1 - self.ib_min
ib2_win = ib2 - self.nb_min ib2_win = ib2 - self.ib_min
self.proj_win[:, isp, ik, :, ib1_win:ib2_win] = self.proj_arr[:, isp, ik, :, ib1:ib2] self.proj_win[:, isp, ik, :, ib1_win:ib2_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
################################################################################ ################################################################################
@ -387,8 +388,8 @@ class ProjectorShell:
kweights = el_struct.kmesh['kweights'] kweights = el_struct.kmesh['kweights']
occnums = el_struct.ferw occnums = el_struct.ferw
ib1 = self.nb_min ib1 = self.ib_min
ib2 = self.nb_max + 1 ib2 = self.ib_max + 1
for isp in xrange(ns): for isp in xrange(ns):
for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]): for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]):
for io in xrange(nion): for io in xrange(nion):
@ -629,8 +630,8 @@ 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.nb_min ib1_win = ib1 - shell.ib_min
ib2_win = ib2 - shell.nb_min ib2_win = ib2 - shell.ib_min
for ib in xrange(ib1_win, ib2_win + 1): 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))