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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.
This commit is contained in:
Oleg E. Peil 2015-11-19 17:45:31 +01:00
parent 63de4f68a8
commit bdb94c2402
2 changed files with 11 additions and 7 deletions

View File

@ -3,14 +3,13 @@ EFERMI = -0.6
[Group 1]
SHELLS = 1 2
EMIN = -7.6
EMAX = 2.7
EWINDOW = -7.6 2.7
[Shell 1]
# Ni shell
IONS = 5 6 7 8
LSHELL = 2
RTRANSFORM =
TRANSFORM =
0.0 0.0 0.0 0.0 1.0
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.
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
- *EWINDOW* (float, float): energy window. Should be given only if no excplicit groups
is specified. Otherwise, the values are overriden by group parameters.
@ -113,7 +113,12 @@ Defines a group of shells. Note that the group tag can be any string without whi
It will be used to tag intermediate output files.
**Required parameters:**
- *SHELLS* ([int]): indices refering to shells forming the group.
- *EMIN*, *EMAX*: the bottom and top of the energy window with respect to the Fermi level.
- *SHELLS* ([int]): indices refering to shells forming the group.
- *EWINDOW* (float, float): the bottom and top of the energy window with respect to the Fermi level.
**Optional parameters:**
- NORMALIZE (True/False): if True, orthogonalizetion is performed (default behavior).
- *NORMION* (True/False): if True, orthogonalization is performed on each site
separately; if False, all projectors of the group are orthogonalized together.