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Modified documentation following the recent changes
Some options in the input file have been renamed. The description of the input file in the documentation has been modified accordingly.
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@ -3,14 +3,13 @@ EFERMI = -0.6
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[Group 1]
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SHELLS = 1 2
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EMIN = -7.6
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EMAX = 2.7
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EWINDOW = -7.6 2.7
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[Shell 1]
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# Ni shell
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IONS = 5 6 7 8
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LSHELL = 2
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RTRANSFORM =
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TRANSFORM =
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0.0 0.0 0.0 0.0 1.0
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0.0 0.0 1.0 0.0 0.0
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@ -102,7 +102,7 @@ of them will be ignored by config parser.
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In all cases when a division is performed the result must be integer. Otherwise,
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the matrices are considered to be inconsistent.
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- *EMIN*, *EMAX* (float): energy window. Should be given only if no excplicit groups
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- *EWINDOW* (float, float): energy window. Should be given only if no excplicit groups
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is specified. Otherwise, the values are overriden by group parameters.
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@ -113,7 +113,12 @@ Defines a group of shells. Note that the group tag can be any string without whi
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It will be used to tag intermediate output files.
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**Required parameters:**
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- *SHELLS* ([int]): indices refering to shells forming the group.
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- *EMIN*, *EMAX*: the bottom and top of the energy window with respect to the Fermi level.
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- *SHELLS* ([int]): indices refering to shells forming the group.
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- *EWINDOW* (float, float): the bottom and top of the energy window with respect to the Fermi level.
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**Optional parameters:**
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- NORMALIZE (True/False): if True, orthogonalizetion is performed (default behavior).
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- *NORMION* (True/False): if True, orthogonalization is performed on each site
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separately; if False, all projectors of the group are orthogonalized together.
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