edoapra
aeb07ecff4
fix broken 64_to_32 conversion
2023-10-24 22:36:15 -07:00
Edoardo Apra
d3456fabfc
update
2014-08-19 01:58:08 +00:00
Huub Van Dam
8063359ffd
HvD: Suppressed the compilation of r1mach and dgamma in gaussq_netlib.F and
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removed the inclusion of se_defs.fh from raktest_semi.F so the code in the
develop directory compiles if someone wants that.
2013-02-07 02:58:11 +00:00
Huub Van Dam
d7db3b0041
HvD: Added doi to the reference. I will need that when I come to document the
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intp_ routines.
2013-01-03 18:34:37 +00:00
Huub Van Dam
c6e2208c2c
HvD: Added a bunch of routines to the task module. At the moment no
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documentation has been added. I am just trying to gather all the bits and
pieces from the various directories before attempting to add any real
documentation.
2012-09-12 06:55:13 +00:00
Huub Van Dam
28859e64f1
HvD: Added and activated the Id: revision tag to a number of files that not had
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any revision number information included before.
2011-10-10 06:35:49 +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
Carl Fahlstrom
96856ded6d
Change errquit to 3 arguments, with last one an error code
2003-10-17 22:58:40 +00:00
Robert Harrison
0cf1375339
trigraph problems
2000-09-13 18:15:56 +00:00
Benny Johnson
c74a7ec7b4
NT port
2000-07-27 16:03:08 +00:00
Benny Johnson
5c5fb439d8
Fixed WIN32 compilation problem
2000-07-27 16:02:28 +00:00
Kenneth Dyall
a4ab8757f7
Add new routines
2000-06-02 23:00:47 +00:00
Robert Harrison
1bfa6cc870
performance measurement for the triples plus attempts at optimizing one routine on a pentium
2000-05-30 06:36:56 +00:00
Kenneth Dyall
468fdc6fd6
add gencon, rel2e soecp test routines
2000-05-26 20:05:42 +00:00
Jeff Nichols
6fd4c5b7cc
triples working with read in t1 + t2 with symmetry and blocking
2000-05-26 00:05:56 +00:00
Jeff Nichols
d530ec9be8
add read/write of t1 and t2
2000-05-19 19:01:56 +00:00
Jeff Nichols
601acaa69a
read/write t1 and t2 amplitudes
2000-05-18 16:15:44 +00:00
Robert Harrison
5e4cbe2255
fixed some problems in the triples which now work for closed and open shells (doublet and triplet tested). also prototyped new solver.
2000-05-11 23:28:05 +00:00
Jeff Nichols
12eba4ad3a
add routine with noinit
2000-05-09 00:21:02 +00:00
Jeff Nichols
1ad4c9ae00
does mp2 for testing triples
2000-05-09 00:05:30 +00:00
Robert Harrison
6703aced44
cleanup handles
2000-05-08 05:53:36 +00:00
Jeff Nichols
1ec25d39ce
mixed spin triples blocked test code
2000-05-04 19:59:53 +00:00
Jeff Nichols
ce961295c7
putting in the mixed spin blocking
2000-05-03 00:37:33 +00:00
Jeff Nichols
b62256a026
triples pure spin blocked and properly buffered
2000-04-29 00:38:07 +00:00
Jeff Nichols
2cc38d8c88
updates to triple code
2000-04-28 00:58:06 +00:00
Kenneth Dyall
57fffc5b1e
fix compile bug
2000-04-28 00:25:58 +00:00
Jeff Nichols
bba6c9215e
triples w/ api stuff
2000-04-26 00:34:13 +00:00
Jeff Nichols
4ed5d5623f
playing with blocking in the triples code
2000-04-22 00:41:34 +00:00
Ricky Kendall
91c6fe063a
one possible fix to compile on Linux
2000-04-05 14:13:49 +00:00
Jeff Nichols
126d7fd907
triples blocked
2000-03-31 00:23:20 +00:00
Robert Harrison
84bf15a0c2
updated common and initial triples integral routines
2000-03-30 00:36:22 +00:00
Robert Harrison
bc3e773be0
updated common and initial triples integral routine
2000-03-29 23:36:55 +00:00
Robert Harrison
29a5684ad7
new common + init routine for production triples
2000-03-29 21:14:20 +00:00
Ricky Kendall
23380e6aee
minor mods to compile on linux
2000-03-29 14:35:15 +00:00
Robert Harrison
3a96d69ed2
unrestricted triples
2000-03-21 21:28:19 +00:00
Jeff Nichols
52691d41e6
put in incore triples
2000-03-21 21:17:37 +00:00
Ricky Kendall
138e99e376
moved integer declarations to a point before they are used so it would compile on linux
2000-03-07 23:04:31 +00:00
Jeff Nichols
8d8dee8f37
ci toy ccsd incore code useful for debugging
2000-03-02 19:43:58 +00:00
Kenneth Dyall
78962c3ef6
Put rtdb first in int_normalize call
2000-02-04 19:58:08 +00:00
Kenneth Dyall
1d2861376c
Add rtdb to int_normalize argument list
2000-02-04 01:47:39 +00:00
Kenneth Dyall
b712218a88
Change call to rel_onel
2000-01-25 20:21:59 +00:00
Jeff Nichols
9c0325f188
added some t2 incore ccsd routines
2000-01-22 01:23:51 +00:00
Robert Harrison
43518ba140
jeff test code
2000-01-11 19:59:28 +00:00
Kenneth Dyall
3669c5e36e
Update for new call to rel_onel; WARNING this will give wrong results at present due to temporary fix
1999-10-26 19:28:50 +00:00
Joop van Lenthe
b6a2c3cdd9
various little fixes. Basically the a3a was working
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now the ij/bk symmetry is accounted for by the subroutine
the abba=> abba - sign is fixed in code (needs consideration)
1999-09-06 13:36:42 +00:00
Ricky Kendall
d9d83d65d5
added cvs ID tags
1999-07-28 00:43:10 +00:00
Ricky Kendall
c7e26cede3
added test task to just run vib via restart
1999-07-26 22:26:10 +00:00
Ricky Kendall
794d1cb365
changes for semi-automatic dimesioning of nwchem
1999-07-14 00:29:13 +00:00
Ricky Kendall
8eaa5e8eb4
fixed double question mark bugs for IBM
1999-07-08 19:11:02 +00:00
Ricky Kendall
5d6609f9e5
added rak29.F to USES_BLAS
1999-07-02 18:40:13 +00:00
