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https://github.com/triqs/dft_tools
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efermi is now read from LOCPROJ if DOSCAR does not contain it yet (e.g., for csc calculations)
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ce6ff62af4
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@ -88,8 +88,12 @@ class VaspData:
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self.doscar.from_file(vasp_dir)
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except (IOError, StopIteration):
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if efermi_required:
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raise Exception("Efermi cannot be read from DOSCAR")
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pass
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print "!!! WARNING !!!: Error reading from Efermi from DOSCAR, trying LOCPROJ"
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try:
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self.plocar.efermi
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self.doscar.efermi = self.plocar.efermi
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except NameError:
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raise Exception("Efermi cannot be read from DOSCAR or LOCPROJ")
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else:
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# TODO: This a hack. Find out a way to determine ncdij without DOSCAR
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print "!!! WARNING !!!: Error reading from DOSCAR, taking Efermi from config"
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@ -240,6 +244,11 @@ class Plocar:
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self.nspin = 1 if self.ncdij == 1 else 2
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self.nspin_band = 2 if self.ncdij == 2 else 1
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try:
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self.efermi = float(sline[4])
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except:
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print "!!! WARNING !!!: Error reading E-Fermi from LOCPROJ, trying DOSCAR"
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plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128)
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proj_params = [{} for i in xrange(nproj)]
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