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https://github.com/triqs/dft_tools
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Modified ProjectorShell object accordingly
* Modified ProjectorShell to retrieve dictionary 'ions' from the input and construct a list of equivalence classes (ion sorts).
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@ -70,7 +70,7 @@ class ProjectorShell:
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"""
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def __init__(self, sh_pars, proj_raw, proj_params, kmesh, structure, nc_flag):
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self.lorb = sh_pars['lshell']
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self.ion_list = sh_pars['ion_list']
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self.ions = sh_pars['ions']
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self.user_index = sh_pars['user_index']
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self.nc_flag = nc_flag
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# try:
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@ -81,8 +81,17 @@ class ProjectorShell:
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self.lm1 = self.lorb**2
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self.lm2 = (self.lorb+1)**2
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self.nion = self.ions['nion']
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# Extract ion list and equivalence classes (ion sorts)
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self.ion_list = sorted(it.chain(*self.ions['ion_list']))
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self.ion_sort = []
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for ion in self.ion_list:
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for icl, eq_cl in enumerate(self.ions['ion_list']):
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if ion in eq_cl:
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self.ion_sort.append(icl + 1) # Enumerate classes starting from 1
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break
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self.ndim = self.extract_tmatrices(sh_pars)
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self.nion = len(self.ion_list)
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self.extract_projectors(proj_raw, proj_params, kmesh, structure)
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@ -106,7 +115,7 @@ class ProjectorShell:
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Flag 'self.do_transform' is introduced for the optimization purposes
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to avoid superfluous matrix multiplications.
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"""
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nion = len(self.ion_list)
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nion = self.nion
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nm = self.lm2 - self.lm1
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if 'tmatrices' in sh_pars:
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@ -213,7 +222,8 @@ class ProjectorShell:
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"""
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assert self.nc_flag == False, "Non-collinear case is not implemented"
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nion = len(self.ion_list)
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# nion = len(self.ion_list)
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nion = self.nion
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nlm = self.lm2 - self.lm1
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_, ns, nk, nb = proj_raw.shape
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