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https://github.com/triqs/dft_tools
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Modified import of ATM to make it optional
Now, if the PLOVasp cannot import `atm.so` it will issue a warning and only fail when `density_of_states()` routine is invoked.
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@ -29,12 +29,6 @@ r"""
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Storage and manipulation on projector shells.
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Storage and manipulation on projector shells.
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"""
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"""
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import itertools as it
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import numpy as np
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import plovasp.atm.c_atm_dos as c_atm_dos
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np.set_printoptions(suppress=True)
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def issue_warning(message):
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def issue_warning(message):
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"""
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"""
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Issues a warning.
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Issues a warning.
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@ -43,6 +37,17 @@ def issue_warning(message):
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print " !!! WARNING !!!: " + message
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print " !!! WARNING !!!: " + message
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print
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print
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import itertools as it
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import numpy as np
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try:
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import atm
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atmlib_presnet = True
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except ImportError:
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issue_warning("Error importing ATM libray, DOS calculation will fail!")
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atmlib_present = False
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np.set_printoptions(suppress=True)
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################################################################################
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################################################################################
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################################################################################
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################################################################################
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#
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#
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@ -352,6 +357,7 @@ class ProjectorShell:
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"""
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"""
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nion, ns, nk, nlm, nbtot = self.proj_win.shape
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nion, ns, nk, nlm, nbtot = self.proj_win.shape
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assert atmlib_present, "ATM library was not imported; cannot calculate DOS"
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# There is a problem with data storage structure of projectors that will
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# There is a problem with data storage structure of projectors that will
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# make life more complicated. The problem is that band-indices of projectors
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# make life more complicated. The problem is that band-indices of projectors
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# for different k-points do not match because we store 'nb_max' values starting
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# for different k-points do not match because we store 'nb_max' values starting
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@ -385,7 +391,7 @@ class ProjectorShell:
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for ib, eigk in enumerate(el_struct.eigvals[:, self.ib_min:self.ib_max+1, isp].T):
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for ib, eigk in enumerate(el_struct.eigvals[:, self.ib_min:self.ib_max+1, isp].T):
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for ie, e in enumerate(emesh):
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for ie, e in enumerate(emesh):
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eigk_ef = eigk - el_struct.efermi
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eigk_ef = eigk - el_struct.efermi
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cti = c_atm_dos.dos_weights_3d(eigk_ef, e, itt)
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cti = atm.dos_weights_3d(eigk_ef, e, itt)
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for im in xrange(nlm):
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for im in xrange(nlm):
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for io in xrange(nion):
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for io in xrange(nion):
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dos[ie, isp, io, im] += np.sum((cti * w_k[itt[1:, :], ib, isp, io, im].real).sum(0) * itt[0, :])
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dos[ie, isp, io, im] += np.sum((cti * w_k[itt[1:, :], ib, isp, io, im].real).sum(0) * itt[0, :])
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