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Committer:
Alberto Garcia
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Date:
2014-05-29 10:35:23 UTC
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mfrom:
(459.1.4 xc_update3)
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Revision ID:
albertog@icmab.es-20140529103523-agpio81nosvrf5jm
New GGA and VDW functionals (M.Fritz & J.M.Soler)
* Added 4 GGA functionals by Capelle et al
Refs: L.S.Pedroza et al, PRB 79, 201106 (2009) and
M.M.Odashima et al, J. Chem. Theory Comp. 5, 798 (2009)
* Added 2 VDW-DF functionals of
V.R.Cooper, PRB 81, 161104(R) (2010)
K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)
* Fixed PW91 and BLYP GGA functionals
* Corrected a minor bug in vdwxc.F90 (parameter nq->mq)
* Updated and extended XC testers
* Added some test outputs in SiestaXC/Testers/Reference
* m_timer.F90 added to SIESTA_SRCS in SiestaXC/makefile
(+ fix syntax error in Pseudo/atom/pxf.F90)
(+ increase patch level in Pseudo/atom/version.h)
added:
Docs/gga.CHANGES
Src/SiestaXC/Testers/Reference/
Src/SiestaXC/Testers/Reference/test1.out
Src/SiestaXC/Testers/Reference/test2.out
Src/SiestaXC/Testers/Reference/test3.out
Src/SiestaXC/Testers/Reference/test4.out
Src/SiestaXC/Testers/test6.f90
Src/SiestaXC/Testers/test6.m
renamed:
Src/SiestaXC/Testers/test2.f90 => Src/SiestaXC/Testers/test2.F90
modified:
Docs/siesta.tex
Pseudo/atom/Docs/atom.tex
Pseudo/atom/pseudoXML.f
Pseudo/atom/pxf.F90
Pseudo/atom/velect.f
Pseudo/atom/version.h
Src/SiestaXC/Testers/makefile
Src/SiestaXC/Testers/test1.f90
Src/SiestaXC/Testers/test3.F90
Src/SiestaXC/Testers/test4.F90
Src/SiestaXC/Testers/test5.f90
Src/SiestaXC/atomxc.F90
Src/SiestaXC/cellxc.F90
Src/SiestaXC/ggaxc.f
Src/SiestaXC/ldaxc.f
Src/SiestaXC/makefile
Src/SiestaXC/siestaxc.F90
Src/SiestaXC/vdwxc.F90
Src/SiestaXC/vv_vdwxc.F90
Src/SiestaXC/xcmod.f90
Src/atom.F
Src/xc.f
Src/SiestaXC/Testers/test2.F90