~javier-junquera/siesta/netcharge-plane

  • Committer: Alberto Garcia
  • Date: 2018-06-28 12:07:22 UTC
  • mfrom: (589.1.10 psml-nopols)
  • Revision ID: albertog@icmab.es-20180628120722-p4tda7m283wl6xc2
Non-perturbative polarization option. Assorted clarifications

The default perturbative polarization scheme can be changed to another
in which polarization shells are promoted to 'first-class'
shells. This could be done explicitly in the PAO.Basis block, but now
it can be applied in cases where a compact (i.e. 'DZP') basis
specification is used, or even to cases in which a PAO.Basis block
with 'P' options is used.

While simple perturbative polarization seems to give better results
(in terms of final energy), one motivation for the new option has been
to cover cases in which the code mis-behaves. This happens
for (Hamann) pseudos with only s and p pseudopotential channels, and
with (at least) an 's' semicore shell.

This work has led to other clarifications throughout the basis-set
specification code. Among them:

- Set lmxo always to the maximum l of the basis orbitals

  When perturbative polarization orbitals are present, the maximum l
  reported for the basis set (lmxo) could sometimes be underestimated
  (only the 'working' shells were taken into account). Now lmxo is set
  always to the real maximum.

  In case a highest-l shell is 'empty', it is reported as a
  polarization orbital.

- Improve the reporting of polarization relationships.

- Improve the defaults for the 'nonodes' basis-set generation option.

- Fix the Util/Genbasis code.
Filename Latest Rev Last Changed Committer Comment Size
..
Docs 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Examples 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Obj 361.1.4 13 years ago Jose M Soler Restored Obj directory Diff
Pseudo 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Src 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Tests 124 18 years ago Alberto Garcia Re-organization of Tutorials and Tests Updated Diff
Tutorials 16 19 years ago Alberto Garcia Siesta-1.2.15 (changes for School, non-coll gga, s Diff
Util 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
.bzrignore 581 6 years ago Alberto Garcia Sync to trunk-693: merge SOC offsite code by Ramon 7 bytes Diff Download File
000_INSTALL 581 6 years ago Alberto Garcia Sync to trunk-693: merge SOC offsite code by Ramon 1.2 KB Diff Download File
AUTHORS 427.22.1 8 years ago Alberto Garcia Prepare GPL release * Include proper headers * A 80 bytes Diff Download File
COPYING 427.22.1 8 years ago Alberto Garcia Prepare GPL release * Include proper headers * A 34.2 KB Diff Download File
NOTICE.txt 563 6 years ago Alberto Garcia Deal correctly with right-justified chemical symbo 1.2 KB Diff Download File
README 427.23.14 7 years ago Alberto Garcia Release of siesta-4.0 * Update Docs/release_notes 583 bytes Diff Download File
README_CHESS 427.76.4 7 years ago Stephan Mohr small corrections following Nick's and Alberto's s 845 bytes Diff Download File
README_TRANSIESTA 295.1.2 14 years ago Alberto Garcia TS manual and updates. Building rationalization. H 95 bytes Diff Download File
RELEASE_NOTES 427.106.3 6 years ago Nick Papior Made some memory usages smaller. 922 bytes Diff Download File
version.info 591 5 years ago Alberto Garcia Non-perturbative polarization option. Assorted cla 20 bytes Diff Download File