lp:siesta/4.1

Created by Nick Papior on 2017-10-06 and last modified on 2019-09-17
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Owner:
Siesta Maintainers
Project:
Siesta
Status:
Development

Recent revisions

1119. By Nick Papior 2 hours ago

Added missing dependency in TBtrans (since m_cite is now present in m_spin)

1118. By Nick Papior 3 hours ago

Fixed compilation with long lines in m_cite

1117. By Nick Papior 7 hours ago

Added more citations to the list and added final notification

Now the citation module also prints out a final list of
articles to be cited (and a link to the DOI). This
should make it more apparent for users of what they need
to cite.

1116. By Nick Papior on 2019-09-12

Added TBT.BTD.Optimize to manual (for clarity), and size check for analyze

Also increased dynamic default scheduling length to 32.

Now tbtrans also checks whether any of the pivoting methods
cannot be used due to integer overflows.

1115. By Nick Papior on 2019-09-10

Removed OMP private stuff in m_mixing

This is a *try* to circumvent some bugs experienced
on XeonGold (untested).

1114. By Nick Papior on 2019-09-09

Fixed tbtrans documentation for projected transmission

1113. By Nick Papior on 2019-09-04

Fixed bug which prevented tbtrans from calculating larger structures

For large BTD matrices the calculation of number of elements was truncated
with double precision. I.e. one cannot compare i8b number of elements
with dp number of elements due to truncation. This prevented tbtrans
from calculating matrices somewhat larger than 13 GB.

This is now fixed, now one can do up to 32 GB matrices (2^31*16/1024^3).

1112. By Nick Papior on 2019-09-04

Fixed bug for double printing the Hirshfeld and Voronoi charges

This happened when the user requested the partial charges and
also LDOS. In those cases the partial charges would be calculated
twice, first correctly, then in-correctly using the LDOS charge.
This is now fixed to *not* print-out the partial charges for the LDOS.

1111. By Nick Papior on 2019-09-03

Upgraded fdict and ncdf to the latest releases

These changes the type declarations and allows for
better compatibility.

There are *NO* code changes, only adaptation to the
newer releases.

1110. By Nick Papior on 2019-09-02

Fixed memory-leak in m_region Orb2Atom

Since this is called many places it was rather severe.

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