LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-08-06 20:40:00 +02:00
Code Issues Releases Wiki Activity

Update conv_W90.rst

Browse Source
This commit is contained in:
jkarp314 2020-06-03 12:39:37 -04:00 committed by GitHub
parent 0c4c793a3d
commit e10ed91e3d
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 2 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
doc/guide/conv_W90.rst
View File

@ -84,6 +84,8 @@ In our `Pnma`-LaVO\ :sub:`3` example, for instance, we could use::
where the ``x=-1,1,0`` option indicates that the V--O bonds in the octahedra are where the ``x=-1,1,0`` option indicates that the V--O bonds in the octahedra are
rotated by (approximatively) 45 degrees with respect to the axes of the `Pbnm` cell. rotated by (approximatively) 45 degrees with respect to the axes of the `Pbnm` cell.
The last line of :file:`seedname.inp` is the DFT Fermi energy, which is subtracted from the onsite terms in the :file:`seedname_hr.dat` file. This line is optional and may be left out.
The converter will analyse the matrix elements of the local Hamiltonian The converter will analyse the matrix elements of the local Hamiltonian
to find the symmetry matrices `rot_mat` needed for the global-to-local to find the symmetry matrices `rot_mat` needed for the global-to-local
transformation of the basis set for correlated orbitals transformation of the basis set for correlated orbitals