lp:~nickpapior/siesta/4.0-json-time

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Merged into lp:~albertog/siesta/4.0-json-time at revision 559

Alberto Garcia: Approve on 2018-02-19

Diff: 136 lines (+29/-40)

2 files modified

Src/timer_tree.f90 (+28/-39)
version.info (+1/-1)

api

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559. By Nick Papior on 2018-02-19

Small update on the JSON timing

Cleaned interface, and re-used m_io code for unit retrieval

558. By Alberto Garcia on 2018-02-15

Mention the JSON timing report in the documentation

557. By Alberto Garcia on 2018-02-13

Add section for siesta_analysis

556. By Alberto Garcia on 2018-02-12

Write JSON file for tree-timer information

A more flexible output for timing information.
The 'time.json' file is produced if the option

  use-tree-timer T

is in effect.

555. By Nick Papior on 2018-02-01

Added fermi-level to PDOS output

By adding the fermi-level to the PDOS output we do not need
to read the fermi-level from elsewhere.
This makes analysis much easier.

Also fixed a PDOS output bug for no_u > 9999.

554. By Nick Papior on 2018-01-30

Removed all references to __FILE__ to enable conda-builds, fixes lp:1746096

553. By Nick Papior on 2018-01-04

Possible bugfix for paralleloverk with k-grid in SCF, and Gamma in PDOS

This is strictly not required in 4.0, but in the later versions this
is necessary.
This commit fixes the inconsistency of updating the "global" parallel-overk.

552. By Nick Papior on 2018-01-04

Added a test for PDOS using the Gamma-only for kpoint calculations

551. By Nick Papior on 2017-12-28

Fixed spin-polarized pdos.xml writing

Wrong code in r550.

550. By Nick Papior on 2017-12-28

Extended PDOS files with more metadata

The PDOS xml output now also adds:
- Z: atomic number
- P: true/false for polarization orbital

Also reduced temporary arrays and merged to loops.

Renamed pdos.xml file to siesta.PDOS.xml to make it
system-label dependent.

I have checked the utilities and there is no problems with
those.