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https://github.com/triqs/dft_tools
synced 2024-08-29 23:33:43 +02:00
Fixed bugs related to indices ib_min, ib_max
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.
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@ -125,8 +125,8 @@ def select_bands(eigvals, emin, emax):
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nk, nband, ns_band = eigvals.shape
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nk, nband, ns_band = eigvals.shape
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ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32)
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ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32)
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nb_min = 10000000
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ib_min = 10000000
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nb_max = 0
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ib_max = 0
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for isp in xrange(ns_band):
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for isp in xrange(ns_band):
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for ik in xrange(nk):
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for ik in xrange(nk):
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for ib in xrange(nband):
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for ib in xrange(nband):
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@ -148,10 +148,10 @@ def select_bands(eigvals, emin, emax):
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ib_win[ik, isp, 0] = ib1
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ib_win[ik, isp, 0] = ib1
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ib_win[ik, isp, 1] = ib2
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ib_win[ik, isp, 1] = ib2
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nb_min = min(nb_min, ib1)
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ib_min = min(ib_min, ib1)
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nb_max = max(nb_max, ib2)
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ib_max = max(ib_max, ib2)
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return ib_win, nb_min, nb_max
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return ib_win, ib_min, ib_max
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################################################################################
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################################################################################
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################################################################################
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################################################################################
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@ -187,15 +187,16 @@ class ProjectorGroup:
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self.shells = shells
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self.shells = shells
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# Determine the minimum and maximum band numbers
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# Determine the minimum and maximum band numbers
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ib_win, nb_min, nb_max = select_bands(eigvals, self.emin, self.emax)
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ib_win, ib_min, ib_max = select_bands(eigvals, self.emin, self.emax)
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self.ib_win = ib_win
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self.ib_win = ib_win
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self.nb_min = nb_min
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self.ib_min = ib_min
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self.nb_max = nb_max
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self.ib_max = ib_max
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self.nb_max = ib_max - ib_min + 1
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# Select projectors within the energy window
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# Select projectors within the energy window
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for ish in self.ishells:
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for ish in self.ishells:
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shell = self.shells[ish]
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shell = self.shells[ish]
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shell.select_projectors(ib_win, nb_min, nb_max)
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shell.select_projectors(ib_win, ib_min, ib_max)
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@ -342,19 +343,19 @@ class ProjectorShell:
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# select_projectors
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# select_projectors
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#
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#
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################################################################################
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################################################################################
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def select_projectors(self, ib_win, nb_min, nb_max):
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def select_projectors(self, ib_win, ib_min, ib_max):
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"""
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"""
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Selects a subset of projectors corresponding to a given energy window.
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Selects a subset of projectors corresponding to a given energy window.
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"""
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"""
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self.ib_win = ib_win
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self.ib_win = ib_win
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self.nb_min = nb_min
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self.ib_min = ib_min
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self.nb_max = nb_max
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self.ib_max = ib_max
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nb_max = ib_max - ib_min + 1
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# Set the dimensions of the array
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# Set the dimensions of the array
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nb_win = self.nb_max - self.nb_min + 1
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nion, ns, nk, nlm, nbtot = self.proj_arr.shape
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nion, ns, nk, nlm, nbtot = self.proj_arr.shape
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# !!! Note that the order of the two last indices is different !!!
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# !!! Note that the order of the two last indices is different !!!
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self.proj_win = np.zeros((nion, ns, nk, nlm, nb_win), dtype=np.complex128)
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self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128)
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# Select projectors for a given energy window
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# Select projectors for a given energy window
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ns_band = self.ib_win.shape[1]
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ns_band = self.ib_win.shape[1]
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@ -364,8 +365,8 @@ class ProjectorShell:
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is_b = min(isp, ns_band)
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is_b = min(isp, ns_band)
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ib1 = self.ib_win[ik, is_b, 0]
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ib1 = self.ib_win[ik, is_b, 0]
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ib2 = self.ib_win[ik, is_b, 1] + 1
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ib2 = self.ib_win[ik, is_b, 1] + 1
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ib1_win = ib1 - self.nb_min
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ib1_win = ib1 - self.ib_min
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ib2_win = ib2 - self.nb_min
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ib2_win = ib2 - self.ib_min
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self.proj_win[:, isp, ik, :, ib1_win:ib2_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
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self.proj_win[:, isp, ik, :, ib1_win:ib2_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
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################################################################################
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################################################################################
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@ -387,8 +388,8 @@ class ProjectorShell:
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kweights = el_struct.kmesh['kweights']
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kweights = el_struct.kmesh['kweights']
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occnums = el_struct.ferw
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occnums = el_struct.ferw
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ib1 = self.nb_min
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ib1 = self.ib_min
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ib2 = self.nb_max + 1
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ib2 = self.ib_max + 1
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for isp in xrange(ns):
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for isp in xrange(ns):
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for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]):
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for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]):
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for io in xrange(nion):
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for io in xrange(nion):
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@ -629,8 +630,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
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for ion in xrange(nion):
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for ion in xrange(nion):
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for ilm in xrange(nlm):
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for ilm in xrange(nlm):
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ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1]
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ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1]
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ib1_win = ib1 - shell.nb_min
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ib1_win = ib1 - shell.ib_min
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ib2_win = ib2 - shell.nb_min
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ib2_win = ib2 - shell.ib_min
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for ib in xrange(ib1_win, ib2_win + 1):
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for ib in xrange(ib1_win, ib2_win + 1):
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p = shell.proj_win[ion, isp, ik, ilm, ib]
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p = shell.proj_win[ion, isp, ik, ilm, ib]
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f.write("{0:16.10f}{1:16.10f}\n".format(p.real, p.imag))
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f.write("{0:16.10f}{1:16.10f}\n".format(p.real, p.imag))
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