Skip to content

Dynamical supercell #10

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
mesonepigreco merged 42 commits into from
Jul 25, 2019
Merged

Dynamical supercell #10

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
42 commits
Select commit Hold shift + click to select a range
b57b512
Added the q vector for each polarization mode in real space supercell…
mesonepigreco Jul 16, 2019
6057961
Added the way of doing many Lanczos perturbations to get the curvature
mesonepigreco Jul 17, 2019
646bc90
Added the ability to use Lanczos to compute static free energy curvature
mesonepigreco Jul 17, 2019
76e8799
bugfix
mesonepigreco Jul 17, 2019
358c3e3
Bugfix on lanczos
mesonepigreco Jul 17, 2019
7040d06
Other bugfix on lanczos
mesonepigreco Jul 17, 2019
57d698a
Added a fix if lanczos converges easily
mesonepigreco Jul 17, 2019
707515c
Another bugfix on lanczos
mesonepigreco Jul 17, 2019
cdb5b97
Another bugfix
mesonepigreco Jul 17, 2019
26053b5
Aded debug
mesonepigreco Jul 17, 2019
325d94b
Other bugfix
mesonepigreco Jul 17, 2019
26508a2
Changed default mode_mixing
mesonepigreco Jul 17, 2019
44676cb
Bugfix on the lanczos
mesonepigreco Jul 17, 2019
5f90de9
Stupid bug corrected
mesonepigreco Jul 17, 2019
c77192f
Added some extra debug
mesonepigreco Jul 17, 2019
2f6ea96
Added a bugfix on lanczos
mesonepigreco Jul 17, 2019
32bf4fe
Bugfix on lanczos odd
mesonepigreco Jul 17, 2019
bac5651
Added a total timing function in the super Lanczos
mesonepigreco Jul 18, 2019
1edfe5c
Added debugging prints for the Lanczos with degeneracies
mesonepigreco Jul 18, 2019
7163b2a
Added other debug prints
mesonepigreco Jul 18, 2019
f6eaf3e
Bugfix in assigning degeneracies
mesonepigreco Jul 18, 2019
bf292c1
Bugfix in timing
mesonepigreco Jul 18, 2019
034c636
Deleted some debuggings
mesonepigreco Jul 18, 2019
a592437
edited a print
mesonepigreco Jul 19, 2019
54a3c6b
Try to use the stored d3 to compute the full L
mesonepigreco Jul 19, 2019
153b5fb
Added the d3 calculation directly in mode space
mesonepigreco Jul 19, 2019
f022cba
Bugfix in the new function
mesonepigreco Jul 19, 2019
02d7464
Added a new function to compute the d3
mesonepigreco Jul 19, 2019
ee4ba27
Checking the new d3 computation
mesonepigreco Jul 19, 2019
f441bf0
Added the symmetrization
mesonepigreco Jul 19, 2019
31a0191
Added other debugging prints in the Lanczos
mesonepigreco Jul 19, 2019
325b791
bugfix in mode symmetrization
mesonepigreco Jul 19, 2019
5b1b988
Debugging print
mesonepigreco Jul 23, 2019
0355d3e
Reverted symmetries
mesonepigreco Jul 23, 2019
7db512c
Back to good symmetries
mesonepigreco Jul 23, 2019
6be004d
Edited the fast lanczos functions for the clever usage of symmetries
mesonepigreco Jul 24, 2019
be79ccb
Bugfix in the symmetrization preparation for the v4 computation in La…
mesonepigreco Jul 24, 2019
1a99645
Added a semplification for the prepare_from_namelist methods
mesonepigreco Jul 24, 2019
6765ae8
Added a missing import in Calculator
mesonepigreco Jul 24, 2019
8fbd0be
Added the possibility to symmetrize the stress tensor using spglib
mesonepigreco Jul 25, 2019
f944847
Merge branch 'dynamical_supercell' of https://github.com/mesonepigrec…
mesonepigreco Jul 25, 2019
c4bdb3c
Added the automatic symmetrization with spglib of the stress tensor
mesonepigreco Jul 25, 2019
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Loading