LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-26 22:33:48 +01:00
Code Issues Releases Wiki Activity

Added documentation on option TRANSFILE

Browse Source 
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'.
This commit is contained in:
Oleg E. Peil 2015-11-11 11:05:26 +01:00
parent 7e13c1cb5b
commit a16bafefb6
1 changed files with 33 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
doc/vasp/source/config.rst
View File

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