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https://github.com/triqs/dft_tools
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Added TRANSFILE option to the config-parser
TRANSFILE option provides a filename containing transformation matrices for all ions of a projected shell. The parser simply reads the numbers into a 2d-array which is left for interpretation at a later stage.
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@ -57,7 +57,8 @@ class ConfigParameters:
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self.sh_optional = {
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self.sh_optional = {
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'rtransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=True)),
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'rtransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=True)),
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'ctransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=False))}
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'ctransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=False)),
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'transfile': ('tmatrices', self.parse_file_tmatrix)}
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self.gr_required = {
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self.gr_required = {
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'shells': ('shells', lambda s: map(int, s.split())),
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'shells': ('shells', lambda s: map(int, s.split())),
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@ -167,6 +168,21 @@ class ConfigParameters:
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return mat
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return mat
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################################################################################
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#
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# parse_file_tmatrix()
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#
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################################################################################
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def parse_file_tmatrix(self, filename):
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"""
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Parses a file 'filename' containing transformation matrices
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for each ion. The parser returns a raw matrix that will be
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interpreted elsewhere because the interpretation depends on
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shell parameters.
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"""
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tmatrices = np.loadtxt(filename)
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return tmatrices
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################################################################################
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################################################################################
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#
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#
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# parse_string_ion_list()
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# parse_string_ion_list()
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@ -176,9 +192,9 @@ class ConfigParameters:
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"""
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"""
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Two formats are accepted:
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Two formats are accepted:
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# Two floats (energy range) and an integer (number of energy points).
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1. Two floats (energy range) and an integer (number of energy points).
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# One integer (number of energy points). In this case the energy
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2. One integer (number of energy points). In this case the energy
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range is taken to be equal to EMIN, EMAX of a shell.
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range is taken to be equal to EMIN, EMAX of a shell.
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The parser returns a dictionary:
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The parser returns a dictionary:
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