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Name Status Last Modified Last Commit
lp:~nickpapior/siesta/mixing 1 Development 2019-10-17 18:29:07 UTC 2019-10-17
602. Merged trunk-r594-632

Author: Nick Papior
Revision Date: 2017-09-08 07:49:32 UTC

Merged trunk-r594-632

lp:~nickpapior/siesta/trunk-bulk-bias 0 Experimental 2019-09-20 11:16:48 UTC 2019-09-20
718. Merged 767-783

Author: Nick Papior
Revision Date: 2019-09-20 11:16:48 UTC

Merged 767-783

lp:~nickpapior/siesta/4.1-init-DM (Has a merge proposal) 1 Development 2019-09-19 13:04:40 UTC 2019-09-19
1114. Removed the atomic-state method which...

Author: Nick Papior
Revision Date: 2019-09-19 13:04:40 UTC

Removed the atomic-state method which should never be used

Retained the randomized initialization for experimental
use.

lp:~nickpapior/siesta/low-D-stress (Has a merge proposal) 1 Development 2019-02-28 08:27:51 UTC 2019-02-28
1072. Finalized calculation of low-D stress...

Author: Nick Papior
Revision Date: 2019-02-28 08:27:51 UTC

Finalized calculation of low-D stress tensors using the shaper routine

We now calculate the vacuum regions based on the shaper routine.
This results in very similar output for skewed lattice vectors.
See e.g. the two new tests.

  graphene_perp
  graphene_non_perp

lp:~nickpapior/siesta/4.1-mulliken 1 Development 2018-04-17 13:35:57 UTC 2018-04-17
646. Fixed error in calculation of S in NC...

Author: Nick Papior
Revision Date: 2018-04-17 13:35:57 UTC

Fixed error in calculation of S in NC calculations

lp:~nickpapior/siesta/esm (Linked to a blueprint) 1 Development 2017-10-08 10:28:28 UTC 2017-10-08
515. When using ESM a citation is added

Author: Nick Papior
Revision Date: 2016-06-07 07:33:14 UTC

When using ESM a citation is added

lp:~nickpapior/siesta/trunk-buds 1 Development 2017-10-08 10:27:41 UTC 2017-10-08
619. Merged trunk r616-617

Author: Nick Papior
Revision Date: 2017-04-17 20:22:22 UTC

Merged trunk r616-617

lp:~nickpapior/siesta/trunk-precision 1 Development 2017-10-07 10:21:58 UTC 2017-10-07
625. Updated several smaller parts to use ...

Author: Nick Papior
Revision Date: 2017-06-25 19:24:31 UTC

Updated several smaller parts to use the Kahan summation

These routines now use Kahan summation for their summations:

- dfscf (forces and stress)
- poison (total energy)
- spin-orbit (initial calculation of energy)
- siesta_analysis (charge)

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