Alexander Hampel
e26444201a
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 12:32:00 -05:00
Malte Schüler
6b11183f4d
fixed tests for incorporating kpts
2019-11-21 21:34:37 +01:00
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
0fa24a28ef
Modified ProjectorShell object accordingly
...
* Modified ProjectorShell to retrieve dictionary 'ions' from
the input and construct a list of equivalence classes (ion sorts).
2018-12-04 12:52:02 -05:00
Oleg E. Peil
0de5b930f1
Removed k-phases from projectors and fixed tests
...
The k-phases turned out to be already included at VASP level.
The previous changes are commented out. However, the dependence
of `ProjectorShell` on `kmesh` and `struct` remains and the tests
are fixed accordingly.
2016-12-31 10:51:38 +01:00
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
1fa0ab67b0
Fixed function name that has been changed in atm-lib
2016-08-09 13:15:24 +02:00
Oleg E. Peil
4d69dfd3ae
Fixed a typo in variable 'atmlib_present'
2016-08-09 12:35:06 +02:00
Oleg E. Peil
7771e415e7
Added 'site_diag=False' option to 'density_matrix()'
2016-03-24 21:36:00 +01:00
Oleg E. Peil
3ce88a9457
Modified import of ATM to make it optional
...
Now, if the PLOVasp cannot import `atm.so` it will issue a warning
and only fail when `density_of_states()` routine is invoked.
2016-03-10 16:53:17 +01:00
Oleg E. Peil
3176780d37
Added evaluation of local Hamiltonian
...
Added a method for evaluating the local Hamiltonian corresponding
to a given projected shell.
2016-02-09 13:40:45 +01:00
Oleg E. Peil
bda2e5e2a3
Added copyright disclaimers to PLOVasp sources
2016-02-01 14:06:41 +01:00
Oleg E. Peil
46b3dd0667
Renamed module 'c/vasp' to 'c/plovasp'
2015-11-27 10:52:07 +01:00
Oleg E. Peil
0d65f38a61
Moved PLOVasp files to converters/plovasp
2015-11-27 10:48:15 +01:00
