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Author SHA1 Message Date
Huub Van Dam
97f303e6f8 HvD: In the CVS era the $Id: $ tags in the source code files would 
automatically be expanded to include useful information about the
checkin (including the file's revision number). With the switch over
to SVN this was lost because SVN only does this expansion if you 
explicitly ask for it (for every single file). 

I have added a script to the contrib directory that sets the appropriate
property to get SVN to do this expansion. This script will make it easy
to do this every time new source files are added. It is called
svn_expand_Id, the script contains some comments that explain the issue
and how it addresses this.  

This checkin sets this property for a subset of the relevant files
(trying to commit all files at once failed with svn crashing). 
In future the script will only affect those files for which the property
was not set before.
 2010-10-29 18:04:21 +00:00
Kurt Glaesmann
256bd061c3 Fix typo in DFT functional reference 2009-08-13 16:06:43 +00:00
Jeff Hammond
4f8de3a19b Added reference to semidirect option pointing to SCF chapter for details. Hopefully the link works properly. 2008-12-07 16:12:29 +00:00
Edoardo Apra
02ad60f1f1 DFT dispersion stuff from Alvaro 2008-09-29 20:31:24 +00:00
Niri Govind
9040f17c3b Corrected TPSSh reference. Should refer to reference 29, not reference 28 2008-04-30 19:04:38 +00:00
Edoardo Apra
5a1523c213 fixed metaGGA bit: we were erroneously stating that we don't have anal. grads. 
fixed a few errors in CDFT
 2007-03-21 19:01:07 +00:00
Bert de Jong
5e0559c706 Added CDFT info. 2007-02-14 21:58:12 +00:00
Bert de Jong
931eed2162 Added new functionals added by Zhao and Truhlar 2007-02-13 23:47:25 +00:00
Edoardo Apra
ea67dde0eb updates for mpw91 and Truhlar's funcs. 2006-06-02 18:47:17 +00:00
Edoardo Apra
9889c788a8 decrease fontsize of XC functionals table 2006-02-24 22:29:55 +00:00
Edoardo Apra
63c18e788d new metaGGA functionals from Yan Zhao yzhao@chem.umn.edu 2006-02-24 20:46:45 +00:00
Edoardo Apra
21c813f389 fixed Norskov spelling 2006-01-11 23:12:03 +00:00
Edoardo Apra
c3898e4f98 restructured functionals table to accomodate more entries 2006-01-11 20:13:18 +00:00
Edoardo Apra
c54fb2b058 added rpbe and revpbe 2006-01-11 02:45:19 +00:00
Edoardo Apra
3bc34e4d50 added bop and pbeop 2006-01-06 23:43:01 +00:00
Edoardo Apra
1246f2a390 added op of bop 2006-01-06 20:59:22 +00:00
Edoardo Apra
00d0bcdb6b added b97-3 (Keal&Tozer) 2005-09-28 22:32:43 +00:00
Lisa Pollack
c84891d730 changed sample input file 
updated metaGGA references.
 2004-10-06 20:21:47 +00:00
Edoardo Apra
49eec01fe3 added x3lyp example 2004-06-24 01:50:31 +00:00
Lisa Pollack
a7260695cb added clarifications for users 2004-05-17 20:29:46 +00:00
Edoardo Apra
9046b01904 got 1.78.2.1 from 4.6 branch 2004-05-17 20:04:36 +00:00
Edoardo Apra
ab088b9872 added grid nodisk 2004-04-22 07:21:42 +00:00
Edoardo Apra
c26b86b2a4 typo for hctch407 2003-12-22 17:30:35 +00:00
Lisa Pollack
7b701b8e2e added cpkzb99 entries 2003-10-14 19:07:57 +00:00
Edoardo Apra
1adf643ee7 added hcth407+ 2003-09-19 19:32:14 +00:00
Lisa Pollack
9be2ca8d7d additions and clarifications 2003-04-10 23:24:11 +00:00
Edoardo Apra
81c39c4dfb put changes that were checked in only in 
release-4-5-patches: 1.68.0.2
 2003-04-10 22:06:36 +00:00
Edoardo Apra
185047f7fd fixed typos 2003-04-10 22:00:12 +00:00
Edoardo Apra
4173b90279 fixed references for XC functionals 2003-04-10 19:28:34 +00:00
Lisa Pollack
df956b7912 Added explanation of how to run MetaGGAs, including 
example.
 2003-03-14 20:26:48 +00:00
Edoardo Apra
913e514f4c added vectors rotate 2003-02-26 23:23:00 +00:00
Lisa Pollack
38a97fee98 added a meta GGA column to available functionals table 2003-02-20 02:33:27 +00:00
Edoardo Apra
cc2f126bf8 updated dft doc with mpw91 and mpw1k 2003-02-19 05:35:56 +00:00
Edoardo Apra
30b9d98b6c added ft97 and mpw91 2003-02-17 22:32:09 +00:00
Edoardo Apra
4bc1d1781f added DFT BSSE instructions 2003-02-11 00:32:39 +00:00
Edoardo Apra
f563dc0904 added lb94 XC functional 2002-08-07 23:43:18 +00:00
Edoardo Apra
66d4dfdbd9 added KLI stuff for oep 2002-05-10 18:24:20 +00:00
Edoardo Apra
da54455ade acccoul default changed from 10 to 8 2002-03-29 23:06:49 +00:00
Edoardo Apra
62dcffa55d added 2nds column in XC functionals table 2002-03-26 23:28:22 +00:00
Edoardo Apra
ff01b2993d per Moncrieff's input update grid documentation on # of grid pts 2002-02-16 01:48:18 +00:00
Edoardo Apra
26a3c87bd0 got rid of accqrad (unused) 2002-02-14 22:42:26 +00:00
Theresa Windus
3473cbeab7 Changes to documentation based on the analytic hessians 2002-02-13 18:17:12 +00:00
Bert de Jong
42ac3728b6 Added a ne wprint control related to alpha/beta partner info. 2002-02-07 20:10:15 +00:00
So Hirata
efaf5fdb30 Cosmetic changes --- fonts, typoes, and some minor errors are corrected. 2002-02-06 19:38:53 +00:00
Edoardo Apra
7082b0eacc trying to describe ODFT usage better 2001-12-31 18:58:29 +00:00
Edoardo Apra
5615ed06bc added Rabuck scheme (annealed smearing a la Gaussian) 2001-12-06 02:01:56 +00:00
Edoardo Apra
48dbe25fcf added b97-2 functional 2001-11-21 02:04:35 +00:00
Edoardo Apra
6db38541b6 fixed reference for Becke 88 2001-11-12 19:11:35 +00:00
Edoardo Apra
257ee9479b added id tag 2001-04-09 22:43:38 +00:00
Edoardo Apra
427f195857 fixed SMEAR (it is not part of the convergence options) 2001-04-04 18:40:46 +00:00