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Code Commit Log


Commit Date  
[r501] by paulatz

format

 2020-02-17 15:27:51 Tree
[r500] by paulatz

fix

 2020-02-17 15:27:36 Tree
[r499] by paulatz
2020-02-17 15:27:07 Tree
[r498] by paulatz

MgO example

 2020-02-17 15:25:58 Tree
[r497] by paulatz

Bugfix for tk, interpolation was using xq_hat when not present in some cases

 2020-02-17 15:24:22 Tree
[r496] by paulatz

ASR on the effective charges is causing some havoc, disabled until I can fix it.

 2020-01-10 15:37:12 Tree
[r495] by paulatz

A few changes, mostly aestetics, some improvement on the band overlap sorting
a little easter egg function to use a variable smearing (Set sigma=666) beware that the function doing it is completely arbitrary, fit to MgO and wrog

 2020-01-10 11:17:13 Tree
[r494] by paulatz
2019-09-23 13:21:10 Tree
[r493] by paulatz

Code fixed for new XC interface, although:
1. I'm not sure it works with libxc
2. I've given up for the moment it being spin-polarized ready

 2019-09-23 13:20:20 Tree
[r492] by paulatz

Improved restart of d3_tk.x by setting a checkpoint after the SMA calculation and another one after the initial Af

 2019-07-09 07:25:41 Tree
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