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Added documentation on option TRANSFILE
A description of the option 'TRANSFILE' is added to 'config.rst'. Also, the description of options 'RTRANSFORM' and 'CTRANSFORM' is modified. They are now combined into a single option 'TRANSFORM'.
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@ -50,8 +50,14 @@ it must be given here using parameter *EFERMI*. Note that if this parameter
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is given it will override a value that might have been read from VASP files.
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**Optional parameters:**
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- *BASENAME* (string): a basename for output files. The filenames will be
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of the form '<basename>.*'.
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- *DOSMESH* (float, float, int): if this parameter is provided the projected
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DOS for each projected shell will be generated, with the energy mesh parameters
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given by the energy range (two floats) and the number of points (int). It is also
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possible to omit the energy range, in which case it will be set to the energy window
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of the corresponding projector group.
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Section [Shell <Ns>]
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--------------------
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@ -62,20 +68,40 @@ make sure that there are no sections with the same name, in which case one
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of them will be ignored by config parser.
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**Required parameters:**
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- *IONS* ([int]): provides a list of ions. The list can be either given
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by a explicit enumeration of ion indices or by a range `N1..N2` (ions `N1` and `N2`
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will be included).
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- *LSHELL* (int): orbital number `l` of the shell (`l = 0,1,2,3` for `s,p,d,f`, respectively).
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**Optional parameters:**
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- *RTRANSFORM*, *CTRANSFORM* (matrix of floats): transformation matrices
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- *TRANSFORM* (matrix of floats): transformation matrices
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(real or complex) that are applied to projectors before orthogonalization.
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The number of columns `Nc` must be consistent with the number of orbitals
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(`Nc = (l+1)**2` for real matrices and `Nc = 2(l+1)**2` for complex ones).
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The dimension of the resulting orbital space is determined by the number of rows.
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Note that if the calculation is spin-polarized, both matrix dimensions should be
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doubled.
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(`Nc = 2l+1` for real matrices and `Nc = 2(2l+1)` for complex ones).
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The dimension of the resulting orbital subspace is determined by the number of rows.
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- *TRANSFILE* (str): file containing transformation matrices for individual ions.
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The file must contain rows of floats. Empty lines and lines starting with '#' are ignored.
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The data is interpreted as follows:
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* The number of rows is divided by the number of ions to give the number
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of rows per ion, `Nr`.
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* The number of columns is divided by `Nm = 2 * l + 1` to give `nsize`.
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There are, then, three options:
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#. if `nc_flag = 0`, i.e. a calculation is collinear (no spin-orbit coupling),
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and `nsize = 1` the matrices are considered to be real;
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#. if `nc_flag = 0` and `nsize = 2` the matrices are considered to be complex;
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#. if `nc_flag = 1`, i.e. a calculation is non-collinear, it is expected
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that `nsize = 4`, and the matrices are considered to be complex and
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spin-dependent.
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* The subspace dimension is determined simply as `Ndim = Nr / nsize`.
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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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is specified. Otherwise, the values are overriden by group parameters.
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