lp:~nickpapior/siesta/4.0-fdf

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Merged into lp:siesta/4.0 at revision 544

Alberto Garcia: Approve on 2017-10-30

Diff: 108 lines (+28/-10)

3 files modified

Src/fdf/fdf.F90 (+4/-2)
Src/fdf/parse.F90 (+23/-7)
version.info (+1/-1)

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Bug #1728281: fdf input ignores too long input lines

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544. By Nick Papior on 2017-10-29

Fixed lp:1728281

Now a fdf-file with an input line with too long information
will kill the program.
This *only* happens for valid input, i.e. not on comments,
and not where comments are placed after information.

Also added : as a delimiter in the list functionality.

543. By Nick Papior on 2017-10-18

Added compiler version information

Now the Makefile will automatically add the relevant compiler
information such that one can more easily determine
the compiler version used.

542. By Nick Papior on 2017-10-05

Fixed monkhorst-pack displacement, lp:1721479

This fixes an uncommon bug where the displacement was
more than 1.
Now all displacements are translated into the principal
BZ.

I have tested this by running h_chain with 0.5/7 and 1.5/7 with
exactly the same results.

541. By Nick Papior on 2017-10-04

Lots of IO fixes, cleaned unnecessary close calls, and fixed alloc-report problems

Many fixes regarding the IO nature in siesta. Completely removed all references
to the paste function (still present in Util folder, hence it currently remains)
which also removes the need for lots of "save" statements. The default
behaviour should be to re-create the file on every call. The overhead is negligeble.

Fixed print-out in alloc-report when peaknode is not 0.

Fixed lots of alloc-mismatch findings.

540. By Nick Papior on 2017-09-27

Fixed close of lun when using Siesta as master

There was a missing io_close when using Siesta as master.

539. By Nick Papior on 2017-09-19

Added dipole correction tests, and fixed convergence issue in the same tests

538. By Nick Papior on 2017-09-07

Added new units for fdf compliance

Now Ha and mHa are accepted units (for Hartree and milli-Hartree, respectively).
These were missing.

Also the merge aids in the maintenance of the units and allows one to easily change the
units, if so desired. I.e. we will test whether adding more digits will change anything.

537. By Nick Papior on 2017-09-07

Updated Util/README to reflect that vps* files has been removed

536. By Nick Papior on 2017-09-04

Fixed possible heap allocatable arrays for intel compiler

A sum call has been removed to prevent a seg-fault for heap allocated
temporaries.

Fixes lp:1704370

535. By Nick Papior on 2017-09-04

Removed vpsa2bin.f and vpsb2asc.f, they are part of ATOM

Removed PS converters. They are part of ATOM distribution.