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Author SHA1 Message Date
Karol Kowalski
ad21f0d9ed corrections quantumc--> print_integrals 2018-10-10 21:38:46 -07:00
Karol Kowalski
28fd8705a4 Additional information about active orbitals and active electrons 2018-10-10 20:59:21 -07:00
Karol Kowalski
42eaf2756d change in description: specifications 2018-10-10 19:50:10 -07:00
Karol Kowalski
364b4d067b keyword name change quantum --> print_integrals 2018-10-10 16:35:45 -07:00
Karol Kowalski
9ae361ac3d open-shell fix added in quantum part 2018-10-08 16:22:31 -07:00
Ajay Panyala
e490cabc78 quasar yaml script 2018-09-24 11:51:12 -07:00
Karol Kowalski
ac7e8856a5 yaml yaml 2018-08-30 15:35:11 -07:00
edoapra
3090b793ea added dgelss to makefile 2018-08-29 16:27:57 -07:00
Karol Kowalski
33c6dde2ef Merge branch 'master' into yaml 2018-08-28 14:07:47 -07:00
Eric Bylaska
7f0955ee07 ...added orbital dos...EJB 2018-08-28 14:05:30 -07:00
Eric Bylaska
30e0920907 ...added orbital dos...EJB 2018-08-16 01:11:58 -07:00
Eric Bylaska
a3216d6c56 ...added orbital dos...EJB 2018-08-16 00:42:10 -07:00
Eric Bylaska
1f6072fded ...added orbital dos...EJB 2018-08-16 00:41:50 -07:00
Eric Bylaska
97938a6adc ...added orbital dos...EJB 2018-08-15 22:06:18 -07:00
Eric Bylaska
d71b52158d ...added orbital dos...EJB 2018-08-15 22:06:01 -07:00
Edoardo Aprà
da59e69f50
more text 2018-08-15 16:43:34 -07:00
edoapra
740148c5e7
emsl log in svg format, smaller 2018-08-15 16:42:56 -07:00
edoapra
c96fd0e052
emsl log in svg format 2018-08-15 16:24:49 -07:00
Eric Bylaska
67f566320b ...added orbital dos...EJB 2018-08-15 15:54:44 -07:00
Eric Bylaska
4e783e8061 removed amplitudesofstates subroutine as it is not needed...EJB 2018-08-15 14:13:57 -07:00
Eric Bylaska
5e33daf014 added amplitudesofstates subroutine...EJB 2018-08-14 19:30:43 -07:00
Eric Bylaska
1f45cbd0f6 added amplitudesofstates subroutine...EJB 2018-08-14 18:55:25 -07:00
edoapra
f8440e903c
moving conditials out of loops 2018-08-13 18:13:16 -07:00
edoapra
c56ea46714
parallelize loops plus dgop 2018-08-13 17:09:09 -07:00
Edoardo Aprà
1362b10a49
set git clone depth to 8 to avoid failures in "git checkout -qf" 2018-08-10 17:44:36 -07:00
Eric Bylaska
3847f3d4fd format fix...EJB 2018-08-10 17:29:43 -07:00
Eric Bylaska
cdaed216a4 format fix...EJB 2018-08-10 17:28:57 -07:00
Eric Bylaska
19cf5d0ce0 format fix...EJB 2018-08-10 17:24:51 -07:00
Eric Bylaska
f1d3f506c6 format fix...EJB 2018-08-10 17:24:08 -07:00
Edoardo Aprà
c2f8f85533
Merge pull request #49 from jeffhammond/delete-DECOSF-support 
remove DEC OS/F support
 2018-08-10 15:16:32 -07:00
Edoardo Aprà
f269d60bfd
Merge pull request #48 from jeffhammond/delete-interix-support 
delete INTERIX support
 2018-08-10 13:07:57 -07:00
Jeff Hammond
36c95e79c8 remove DEC OS/F support 
DEC OS/F is an obsolete Unix operating system
(https://en.wikipedia.org/wiki/Tru64_UNIX).
 2018-08-10 10:44:41 -07:00
Jeff Hammond
ce2ffc48bd remove INTERIX 2018-08-10 10:33:26 -07:00
Edoardo Aprà
64aee9051e
Merge pull request #47 from jeffhammond/jeff-ccsd-cleanup 
CCSD cleanup
 2018-08-10 09:29:55 -07:00
Jeff Hammond
cc2d933172 guard use of ga_msg_sync since not available yet 2018-08-09 21:36:16 -07:00
Jeff Hammond
28e8fbe03e remove dead code 2018-08-09 16:19:03 -07:00
Jeff Hammond
20e1e5f6e6 whitespace 2018-08-09 13:45:12 -07:00
Jeff Hammond
020f3a0701 use ga_msg_sync instead of ga_sync 
ga_sync synchronizes one-sided communication, which is unnecessary here.
the need is for process synchronization to write to the output file.
 2018-08-09 13:44:13 -07:00
Niri Govind
84968b2fd9 comment out check 2018-08-09 13:23:11 -07:00
edoapra
51b62090a4
fix for case when dplot input is parsed before task energy 2018-08-08 18:15:57 -07:00
Eric Bylaska
080ea66ca2 fixed parallel printing...EJB 2018-08-08 07:45:07 -07:00
edoapra
a7d67f3b3f
renamed files 2018-08-07 11:57:28 -07:00
Eric Bylaska
78e3cbce70 ...EJB 2018-07-25 12:10:54 -07:00
Eric Bylaska
033fef5422 ...EJB 2018-07-25 12:10:03 -07:00
Eric Bylaska
77eccf089c ...EJB 2018-07-25 12:09:29 -07:00
Eric Bylaska
0fa59bee63 ...EJB 2018-07-25 12:08:37 -07:00
Eric Bylaska
81c4d4730c ...EJB 2018-07-25 12:07:44 -07:00
edoapra
5835fb834a
simint interface: simd alignment for integrals and scratch memory 2018-07-24 19:09:04 -07:00
Eric Bylaska
dc9b5aaca8 restricted vdw debugged...EJB 2018-07-24 18:11:17 -07:00
Eric Bylaska
1622b06194 vdw fully implemented but still needs to be debugged....EJB 2018-07-23 16:44:40 -07:00