Nils Wentzell
961215ccac
Adjust to nda/h5 changes in triqs pytriqs.archive -> h5
...
-pytriqs.archive.hdf_archive_schemes -> h5.formats
2020-04-08 17:41:18 -04:00
Nils Wentzell
97d4e0b402
[py3] Run 2to3 -w -n **/*.py **/*.py.in
2020-04-08 16:13:42 -04:00
Alexander Hampel
e26444201a
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 12:32:00 -05:00
Malte Schüler
ce6ff62af4
fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing
2019-11-25 09:53:05 +01:00
Malte Schüler
6b11183f4d
fixed tests for incorporating kpts
2019-11-21 21:34:37 +01:00
Malte Schüler
8f184fc963
tests for plovasp's H(k) and complement. Further work on NiO tutorial
2019-07-12 16:04:10 +02:00
Malte Schüler
90b331c5a8
fixed bug in band selection and output to .pg files. ewindow is not read by vasp_converter anymore.
2019-07-08 10:27:17 +02:00
Malte Schüler
2dda711aed
plovasp: fixed some bugs for multiple ions per shell
2019-07-02 11:00:21 +02:00
Malte Schüler
e9fd33dffb
plovasp: vasp_converter can now deal with H(k) and uncorrelated shells. Removed correleated shells and irrep from H(k) header.
2019-07-01 10:51:33 +02:00
Malte Schüler
1dd7552529
plovasp: added documentation and tests
2019-06-28 14:47:15 +02:00
Malte Schüler
29cfe8f711
plovasp: documentation and cleaning
2019-06-27 16:26:22 +02:00
Malte Schüler
96a6891f64
plovasp: first working version of H(k) and complement
2019-06-27 15:21:07 +02:00
Malte Schüler
90de1f3ab6
plovasp: added new input flags. Implemented band selection. Finished implementing corr.
2019-06-27 09:05:04 +02:00
Oleg Peil
19ce8a83e8
Modified check and output of projectors to a pg-file
2018-12-04 12:52:02 -05:00
Oleg E. Peil
0ae83d18b3
Added site-dependent phases to projectors
...
Now the projectors are defined in agreement with the formulas
in Amadon et al. Specifically, the phase exp(-i k Q) for site Q
is included.
2016-09-13 11:47:13 +02:00
Oleg E. Peil
45ed1ba0fc
Added output of local Hamiltonian
...
The local Hamiltonian is now output after the density matrix.
This is mainly needed for debug purposes. At a later stage the
output should be better formatted and controlled.
2016-02-09 13:48:39 +01:00
Oleg E. Peil
bda2e5e2a3
Added copyright disclaimers to PLOVasp sources
2016-02-01 14:06:41 +01:00
Oleg E. Peil
3e63c0f0f5
Improved output of the density matrix
2015-12-09 11:55:29 +01:00
Oleg E. Peil
b02d13ebd8
Fixed the output of band indices to vasp.pgX
...
The band indices should be converted to Fortran convention,
i.e. starting from 1, in the output files because the are
used in the density matrix file which is read by a Fortran code.
2015-12-04 19:55:37 +01:00
Oleg E. Peil
0d65f38a61
Moved PLOVasp files to converters/plovasp
2015-11-27 10:48:15 +01:00
