|
af2780860e
|
Removed s2_eig -> Bug
|
2016-11-04 23:44:14 +01:00 |
|
|
4cd2976678
|
Fixed bug in occ_pattern
|
2016-11-04 23:17:38 +01:00 |
|
|
ea36e3aa28
|
Cleaned MRPT
|
2016-11-04 22:31:55 +01:00 |
|
|
ab7735e3f3
|
Accelerated (7%) access to integrals in PT2
|
2016-11-04 19:15:45 +01:00 |
|
|
4aec6f2f00
|
Gained 10% by merging selection files
|
2016-11-04 18:39:36 +01:00 |
|
|
6f075d8c37
|
Repaired map_integrals
|
2016-11-04 18:08:20 +01:00 |
|
|
e8e35c8215
|
Corrected S2 bug in Davidson of MRCC
|
2016-11-04 18:03:32 +01:00 |
|
|
45f75131f6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-04 17:34:07 +01:00 |
|
|
225c1f607e
|
Manu changes
|
2016-11-04 17:34:05 +01:00 |
|
|
6cea98112e
|
Corrected bug with S2 in davidson
|
2016-11-04 17:31:39 +01:00 |
|
|
a5a34a02f1
|
Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +01:00 |
|
|
09ead73dc7
|
Improvde Davdison in MRCC
|
2016-11-04 00:57:37 +01:00 |
|
|
a592143744
|
Working on mrpt
|
2016-11-03 12:05:19 +01:00 |
|
|
7769ea536c
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-03 00:31:27 +01:00 |
|
|
33e5b93866
|
Corrected bug for excited stated MRCC
|
2016-11-03 00:29:49 +01:00 |
|
|
e17e530ce1
|
Now compiles with gfortran
|
2016-11-02 23:55:19 +01:00 |
|
|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
Emmanuel Giner
|
d13853691a
|
conflicts minimized for merge
|
2016-11-02 17:39:39 +01:00 |
|
Emmanuel Giner
|
05e641de97
|
warning
|
2016-11-02 16:11:13 +01:00 |
|
Emmanuel Giner
|
124d918021
|
forgotten files
|
2016-11-02 16:01:01 +01:00 |
|
|
1a6caf66b5
|
Corrected print bug for excited states:
|
2016-11-02 12:12:36 +01:00 |
|
|
203876a0d6
|
Removed useless unbind
|
2016-10-31 19:44:30 +01:00 |
|
|
76b6bfd6a7
|
Merge branch 'master' into develop
|
2016-10-28 22:49:06 +02:00 |
|
|
69de9d30ca
|
Merge branch 'LCPQ-master' into develop
|
2016-10-28 22:48:51 +02:00 |
|
|
3946c710fe
|
Accelerated mono-excitations (mipi miip)
|
2016-10-28 22:37:05 +02:00 |
|
|
156a3f551b
|
Accelerated integral access
|
2016-10-28 22:06:25 +02:00 |
|
|
08ac74cc2d
|
Fixed binding bug
|
2016-10-28 18:18:46 +02:00 |
|
|
afc4111e24
|
Fixed "Unable to bind socket"
|
2016-10-28 17:40:36 +02:00 |
|
|
8802d98849
|
wrong dimensions in s2_out
|
2016-10-27 13:49:29 +02:00 |
|
|
c78101882f
|
Add zarith in ocaml install (missing dep. of cryptokit)
|
2016-10-25 23:42:32 +02:00 |
|
Thomas Applencourt
|
e96446e305
|
Add zlib in travis (Maybe solve cryptokit error)
|
2016-10-25 16:05:14 -05:00 |
|
Thomas Applencourt
|
f340c3eb99
|
Try to fix the opam dependency for conf-gmp.1
|
2016-10-25 15:42:43 -05:00 |
|
Thomas Applencourt
|
b7590f1bb3
|
fix #169
|
2016-10-24 16:54:54 -05:00 |
|
|
4b525172bc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:49:31 +02:00 |
|
|
1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
|
|
360d38a41d
|
Format error in loc_cele
|
2016-10-18 23:10:04 +02:00 |
|
|
2af22cb068
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:08:31 +02:00 |
|
|
43aa7a3de4
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:07:17 +02:00 |
|
|
2f1c7c5ce9
|
Small changes in MRCC
|
2016-10-18 23:07:03 +02:00 |
|
|
32f9b1a773
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 22:50:43 +02:00 |
|
|
4119577ae8
|
Minor changes
|
2016-10-18 22:20:46 +02:00 |
|
|
1fe1750f90
|
Removed residual in Davdison
|
2016-10-18 21:36:45 +02:00 |
|
|
973065319c
|
Introduced QR in Davidson
|
2016-10-18 19:29:50 +02:00 |
|
|
62e8d1a0ac
|
The qp_run queue now pops from the back
|
2016-10-18 13:38:45 +02:00 |
|
|
9daced9d3a
|
Merge branch 'develop'
|
2016-10-18 09:23:10 +02:00 |
|
Anthony Scemama
|
4694c08979
|
Merge pull request #43 from garniron/master
Merge with Garniroy
|
2016-10-18 09:22:14 +02:00 |
|
|
85596d9e7a
|
Queuing_system.ml pops from the back and adds to the front
|
2016-10-17 17:40:51 +02:00 |
|
Yann Garniron
|
1f4cd4c318
|
optimized calculation of inactive amplitudes
|
2016-10-17 14:40:09 +02:00 |
|
Yann Garniron
|
b780a6540a
|
bugs in mrcepa0_general and mrcc_utils
|
2016-10-14 12:40:29 +02:00 |
|
|
d7b40e6d1f
|
Removed core from queuing_system
|
2016-10-13 12:32:22 +02:00 |
|