49c84dbe1e
Bugfix virial with fix electrode
2024-07-01 10:05:28 +02:00
4bb71195aa
Allow NULL for eta in fix electrode
2024-06-26 12:08:45 +02:00
80e96d8c9b
Bugfix electrode piston example
2024-06-13 17:00:01 +02:00
8e6ce1d0b9
Remove nonneut examples
2024-03-04 08:52:05 +01:00
1edec590bb
Logs for eta mix example
2024-02-19 15:01:51 +01:00
82868cd583
Simplify Madelung examples with mixed eta
2023-12-04 13:59:07 +01:00
a651697d2e
Mix eta in Electrode package
2023-11-13 14:41:13 +01:00
59bdb136dc
added qtotal keyword
2023-05-31 14:50:55 +00:00
8951aceecb
add madelung logs
2022-12-01 16:35:57 +10:00
ad68eb8a59
add piston logs
2022-12-01 16:35:00 +10:00
793987e0c3
replace planar logs
2022-12-01 11:48:26 +10:00
a733e4ddf9
replace au-aq logs
2022-12-01 11:46:51 +10:00
c7300f47b1
replace logs for graph-il
2022-12-01 11:17:49 +10:00
32a3fc21bc
enable symm for conq and thermo
2022-11-27 23:46:00 +00:00
deb137db8a
Refactor amatrix
...
Computation of long-range A matrix with pppm is optimized.
2022-10-18 07:27:05 +00:00
37f4b557d9
remove algo keyword from in.conp
2022-10-14 08:20:41 +00:00
264d9c4aae
Piston example for ELECTRODE
2022-10-13 09:11:05 +02:00
5f285e6aa3
Update documentation
...
Make documentation of ELECTRODE fixes more complete by listing more warnings and describing options more fully.
Use utils::logical for toggle (on/off) options.
With the changes in etypes to auto-detect electrode types it makes more sense to make it an on/off toggle as well, so that we don't have inconsistent keyword types.
2022-10-12 12:00:46 +00:00
ea7e0fbb6c
Madelung benchmark
2022-10-12 07:01:44 +00:00
62ac080736
Conjugate gradient
2022-09-02 14:06:04 +00:00
0388913241
Automatic detection for electrode etypes
2022-08-29 13:11:30 +02:00
b7a491089c
Algorithm as input keyword
2022-07-21 11:23:13 +02:00
597e3b7729
use array output for fix electrode instead of fix_modify
2022-07-15 10:28:35 +02:00
192b22a6ce
Set rng init for electrode/thermo
2022-04-26 16:03:45 +02:00
66b8ab9c6e
Revamped examples
2022-04-26 09:42:45 +02:00
65be564cd6
Review akohlmey
2022-04-05 15:35:04 +00:00
