Anthony Scemama
c7894e3419
Toto ( #84 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
2019-01-02 21:48:54 +01:00
162f96c28b
Merge
2018-12-28 19:44:10 +01:00
d7856dcaa7
Added repository to qp_plugins create
2018-12-21 15:13:33 +01:00
a7df8e6014
Fixed qp_plugins
2018-12-21 15:05:27 +01:00
69f98a8160
qp_plugins improved
2018-12-21 12:47:50 +01:00
485dcb83b0
qp_plugins works
2018-12-21 11:41:28 +01:00
4b21b8cd0e
Fixed tests
2018-12-18 17:30:16 +01:00
b6adf449a4
gitignore
2018-11-28 09:50:39 +01:00
e2ea95bd04
Added MRPT_Utils
2018-10-30 17:12:27 +01:00
9f756a51bd
make_static
2018-10-29 16:29:40 +01:00
ff37982d15
A lot of cleaning
2018-10-19 17:08:38 +02:00
5b6067ea2f
Cleaning plugins
2018-10-19 11:32:58 +02:00
1e0597dfee
Fixed masks in MRCC
2018-10-17 20:06:39 +02:00
a289df5503
Updated OCaml
2018-10-17 19:27:58 +02:00
bfa9fa8637
Cleaned one-electron integrals
2018-10-17 18:51:41 +02:00
75790e6972
Fixed ao_overlap ezfio problem
2018-10-17 16:16:05 +02:00
ee13470949
2RDM
2018-10-16 16:40:04 +02:00
e2b4b1f58d
Init lindex=0
2018-10-15 19:04:05 +02:00
22b9eb4fb9
Fixed bug related to ncache
2018-10-15 11:33:10 +02:00
665ece19e5
Merge branch 'master' of github.com:scemama/quantum_package
2018-10-15 11:20:27 +02:00
3a23f4933e
FCIdump module updated from @eginer
2018-10-15 11:18:45 +02:00
d72c1884a1
Monte Carlo runs in parallel
2018-10-13 11:48:46 +02:00
a016472d46
MonteCarlo in parallel
2018-10-13 00:17:45 +02:00
74858cb943
Added initiator tasks
2018-10-12 12:15:37 +02:00
d717a9c138
Update alpha factory
2018-10-12 11:58:48 +02:00
f08d29d1a9
Update alpha factory
2018-10-12 11:55:04 +02:00
09c0de9054
Parallelism and static
2018-10-10 10:28:05 +02:00
651fabe295
Updated shiftedbk slave
2018-10-07 20:23:22 +02:00
8d5625b55d
Merge branch 'master' of https://github.com/scemama/quantum_package
2018-10-05 23:05:04 +02:00
fadb96856d
Retry with zmq_abort
2018-10-05 22:44:15 +02:00
84db0e88ee
Added README
2018-10-04 16:35:54 +02:00
40149c7daf
Improved parallel scaling of Davidson
2018-10-04 13:17:43 +02:00
600512300c
Improved parallel scaling of Davidson
2018-10-04 01:35:24 +02:00
152ba01c17
Optimized Davidson
2018-10-04 00:29:30 +02:00
c688c057a8
Better scaling of Davidson
2018-10-03 22:44:26 +02:00
d3c74ae300
Removed extra diagonalization
2018-10-02 23:03:44 +02:00
d2e3ed360c
Pack tasks
2018-10-02 22:48:45 +02:00
b6bcff1ba2
Accelerated selection
2018-10-02 21:58:30 +02:00
271b004cfb
Fixed parallel SBK
2018-10-02 14:50:37 +02:00
64fd675e3b
Merge branch 'master' of github.com:scemama/quantum_package
2018-09-30 22:40:46 +02:00
4994e096cd
Fragments
2018-09-30 22:40:34 +02:00
189eb27cec
Better fragmentation
2018-09-30 19:33:48 +02:00
8e74682fc5
changed default PT2 error
2018-09-29 01:34:28 +02:00
4bd3c9e275
Fixed MRCC_ZMQ
2018-09-29 00:43:31 +02:00
6de4260e17
MRCC fixed
2018-09-29 00:32:17 +02:00
db10fcceeb
Working on fix for MRCC but maybe broke ShiftedBk.
2018-09-28 19:21:55 +02:00
5d6729e927
Working on mrcc
2018-09-28 09:09:27 +02:00
67b300b5dd
Merge branch 'thesis' of git://github.com/garniron/quantum_package
2018-09-27 14:51:39 +02:00
Yann Garniron
65765b9261
to be cleaned - addition mrcc
2018-09-27 14:32:41 +02:00
Yann Garniron
c8d64668d0
same as previous but including the files
2018-09-27 12:09:05 +02:00