edoapra
db06ad8e8c
updates [ci skip]
2022-09-14 13:33:19 -07:00
Jeff Hammond
cd7bbc776b
remove source code and build system code associated with "SGI" macro
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this is the third of three changesets designed to remove obsolete SGI platforms.
first, SGITFP, then the 32-bit version, SGI_N32, and now the SGI target, all of
which are associated with MIPS/IA64 machines from days gone by.
Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
2022-03-07 10:28:10 +02:00
Jeff Hammond
b6cf6d86ea
remove SGI_N32 (part of https://github.com/nwchemgit/nwchem/issues/537 )
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Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
2022-03-07 10:12:03 +02:00
Jeff Hammond
e5508ffcaa
remove references to SGITFP
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remove all source code and build system references to SGITFP, which is an obsolete platform.
SGI_N32 is next, which is closely related.
Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
2022-03-07 10:06:31 +02:00
Edoardo Aprà
aa9e7cc58a
obsolete directory [ci skip]
2020-06-01 15:31:37 -07:00
Jeff Hammond
36c95e79c8
remove DEC OS/F support
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DEC OS/F is an obsolete Unix operating system
(https://en.wikipedia.org/wiki/Tru64_UNIX ).
2018-08-10 10:44:41 -07:00
Edoardo Apra
19876612be
subroutines to generate WFN/WFX files from Alvaro Vazquez-Mayagoitia https://sites.google.com/site/alvarovazquezmayagoitia/goals/codes/nwchem-notes/generator-of-aim-wavefunction-files-nwchem
2013-08-02 18:06:50 +00:00
Edoardo Apra
de7d39bf7e
added ifpdf package
2010-11-18 16:19:36 +00:00
Huub Van Dam
97f303e6f8
HvD: In the CVS era the $Id: $ tags in the source code files would
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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
Kurt Glaesmann
768af133c3
more documentation
2009-07-14 22:46:47 +00:00
Jeff Hammond
cf1cd497ef
added pdf
2009-07-10 12:51:38 +00:00
Jeff Hammond
35117622b8
Added nodisk
2009-07-10 12:48:41 +00:00
Kurt Glaesmann
2b2ceb8055
Document the phython interface better
2009-07-07 16:54:38 +00:00
Kurt Glaesmann
84dfebe90c
Accidently put my userID in the example file
2009-07-06 19:00:05 +00:00
Kurt Glaesmann
f3fe107366
Update CHARMm and Amber documentation
2009-07-06 18:25:58 +00:00
Edoardo Apra
86980b079b
added nodisk
2009-06-23 18:55:10 +00:00
Jeff Hammond
dceae65900
Fixed spelling error.
2009-06-20 22:44:09 +00:00
Peng-dong Fan
f9c9d758e4
densmat subdirective is added
2009-06-20 00:40:51 +00:00
Peng-dong Fan
80e0b1de76
tce gradient is added.
2009-06-20 00:39:55 +00:00
Jeff Hammond
fec1c72ff2
spelling error fixed
2009-05-10 23:52:30 +00:00
Kurt Glaesmann
5df369e456
SVN supports setting files executable bit. Good to get this right early.
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I removed it from a bunch of files that had it incorrectly set.
2009-04-16 21:01:48 +00:00
jormacara
35ed853f62
Trust region based optimization
2009-04-15 22:06:05 +00:00
Peng-dong Fan
fca765fba8
sub-directive densmat and one related input example are added
2009-03-05 23:46:55 +00:00
Peng-dong Fan
835950694f
add densmat keyword
2009-03-05 23:44:54 +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
Jeff Hammond
50179f8cf1
Subsection name did not match function name for int_l2e2c
2008-10-14 15:45:14 +00:00
Edoardo Apra
02ad60f1f1
DFT dispersion stuff from Alvaro
2008-09-29 20:31:24 +00:00
Jeff Hammond
d8c051baf8
2emet=9 does not work on chinook except for one core, so I explicitly stated in the manual that it should only be used in serial. It might just be a Lustre thing but it is better to be conservative in the manual.
2008-09-03 16:00:02 +00:00
Dunyou Wang
3945b07efd
*** empty log message ***
2008-08-18 16:11:06 +00:00
Dunyou Wang
b321f3ab14
branch 5.1.1
2008-08-18 16:11:05 +00:00
Jeff Hammond
c2deceba81
1. Removed "task uccsdt energy"-related input examples because they may not work and are pointless and distracting.
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2. Added 2EMET subsection and filled in details for all new 2emet options.
3. Added subsection on RESTART which is complete except for examples.
4. Updated response properties section slightly.
5. Added new section on performance suggestions since so many users need this, but only the outline exists. I will fill in this content in a few days.
6. Removed other Hirata-era stuff that just seems out of place now.
2008-08-16 16:06:29 +00:00
Eric Bylaska
1be468a9b5
moved pspw above md to stop table corruption with html...
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..EJB
2008-08-15 15:43:41 +00:00
Theresa Windus
4c96541630
Changes for multi component DNTMC and some clarification of other parts.
2008-07-18 15:11:29 +00:00
Niri Govind
9040f17c3b
Corrected TPSSh reference. Should refer to reference 29, not reference 28
2008-04-30 19:04:38 +00:00
Theresa Windus
1721b19a8d
Changes to add in DNTMC code.
2008-03-04 17:48:27 +00:00
Eric Bylaska
5e42750e5f
...EJB
2007-12-28 18:55:48 +00:00
Eric Bylaska
81a3a8262b
...EJB
2007-12-21 19:48:09 +00:00
Eric Bylaska
8445af45fe
5.1 updates...EJB
2007-12-21 18:48:11 +00:00
Niri Govind
e04af14795
Added ZORA keywords and references to documentation
2007-12-10 20:39:27 +00:00
Jeff Hammond
81ddcd1afe
Jeff adds section of TCE response properties.
2007-12-04 02:43:35 +00:00
Bert de Jong
2dfc3dc076
added comments
2007-11-26 19:19:52 +00:00
Dunyou Wang
69cd962a47
change version information
2007-10-16 23:54:28 +00:00
Eric Bylaska
11d88a4da3
changed release number to 5.0...EJB
2007-04-10 23:45:11 +00:00
Eric Bylaska
0106497a86
...EJB
2007-04-10 23:43:33 +00:00
Theresa Windus
d671813636
Fix documentation for the coupling.
2007-04-06 16:21:09 +00:00
Theresa Windus
5a4f42dc9a
Modifications to the input example so that the ";"s are preceded by a "\"
2007-03-22 22:18:57 +00:00
Edoardo Apra
5a1523c213
fixed metaGGA bit: we were erroneously stating that we don't have anal. grads.
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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
