|
|
9e55a9a2cd
|
Merge branch 'master' of lpqlx139:quantum_package
|
2018-06-27 15:24:24 +02:00 |
|
|
|
256048d24f
|
Fixed MRCC
|
2018-06-27 15:20:33 +02:00 |
|
|
|
df39a9c6b7
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
ocaml/TaskServer.ml
|
2018-06-25 14:19:31 +02:00 |
|
|
|
ca263297bf
|
Fixed selection
|
2018-06-25 14:18:46 +02:00 |
|
|
|
7f1099f80f
|
Merge branch 'LCPQ-master'
|
2018-06-25 12:41:22 +02:00 |
|
|
|
28096c2d83
|
Merge branch 'garniron-alpha_factory'
|
2018-06-18 18:02:34 +02:00 |
|
|
|
4e6e5b1c7e
|
Merge branch 'alpha_factory' of git://github.com/garniron/quantum_package into garniron-alpha_factory
|
2018-06-18 17:57:36 +02:00 |
|
|
|
f1be78d1a8
|
Trying to optimize pt2:
|
2018-06-18 09:36:41 +02:00 |
|
Thomas Applencourt
|
8a562b6b06
|
Update qp_convert_qmcpack_to_ezfio.py
Fix too long gms converter
|
2018-06-14 15:29:52 -05:00 |
|
Kevin Gasperich
|
eb8176ee18
|
alpha -> beta
|
2018-06-12 13:11:57 -05:00 |
|
M. Chandler Bennett
|
f3f3046563
|
Correcting spin-multiplicity
|
2018-06-12 09:30:37 -04:00 |
|
Yann Garniron
|
5b60b4bee1
|
syntax error in Generators_CAS
|
2018-06-12 14:44:32 +02:00 |
|
Kevin Gasperich
|
ebcd925114
|
change dimension of diagonal_Fock_matrix_mo
|
2018-06-11 17:55:20 -05:00 |
|
|
|
52eb8e996a
|
minor change
|
2018-06-09 14:35:33 +02:00 |
|
|
|
6d05caffd5
|
Memory model
|
2018-06-08 21:37:08 +02:00 |
|
|
|
ef92609192
|
timeouts
|
2018-06-08 02:09:42 +02:00 |
|
|
|
c48623a5c9
|
Fixed parallelization bugs
|
2018-06-08 01:20:31 +02:00 |
|
|
|
fe53949f63
|
Optimized MPI
|
2018-06-07 19:26:57 +02:00 |
|
|
|
261a8f6dfd
|
Accelerated integrals
|
2018-06-07 16:20:37 +02:00 |
|
|
|
c46635c5ed
|
Tuning
|
2018-06-06 21:21:42 +02:00 |
|
|
|
535a3402d8
|
Adjust ntasks with time
|
2018-06-06 13:09:30 +02:00 |
|
|
|
c8ee603667
|
Increased number of fragments
|
2018-06-06 10:47:51 +02:00 |
|
|
|
9f127c40a7
|
Fixed parallel runs
|
2018-06-05 22:32:06 +02:00 |
|
|
|
a4fded893f
|
Fixed selection
|
2018-06-05 21:51:24 +02:00 |
|
|
|
ace711ae14
|
Parallel bugs fixed
|
2018-06-05 17:51:10 +02:00 |
|
Yann Garniron
|
d903d43443
|
psi_det_sorted_gen
|
2018-05-25 17:40:27 +02:00 |
|
|
|
50b12bcacb
|
L3 weight
|
2018-05-25 15:03:12 +02:00 |
|
|
|
db6ab659a1
|
S2
|
2018-05-24 16:19:27 +02:00 |
|
|
|
5fc2bd19c8
|
Fixed Generators_CAS
|
2018-05-24 14:12:25 +02:00 |
|
|
|
4b1a77c5c0
|
Iterative sbk, broken
|
2018-05-23 18:16:33 +02:00 |
|
|
|
a0850d34ad
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-23 13:49:50 +02:00 |
|
|
|
95893b861d
|
fragmented selection
|
2018-05-23 13:49:37 +02:00 |
|
|
|
bac9f32df1
|
10 combs
|
2018-05-23 13:48:42 +02:00 |
|
|
|
e09660ad34
|
Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
|
2018-05-23 13:18:48 +02:00 |
|
|
|
e4dfaa20bd
|
Minor fix
|
2018-05-23 13:18:01 +02:00 |
|
Yann Garniron
|
3044e7e72a
|
removed limit to deterministic set size
|
2018-05-23 13:13:30 +02:00 |
|
|
|
9245c090e2
|
debugging
|
2018-05-22 19:11:10 +02:00 |
|
|
|
72b0c84cb6
|
Merge branch 'master' into garniron-alpha_factory
|
2018-05-22 18:14:58 +02:00 |
|
|
|
e9047e3881
|
Merge branch 'master' into garniron-alpha_factory
|
2018-05-22 18:12:48 +02:00 |
|
|
|
2437bbfe97
|
MPI bug fixed
|
2018-05-22 17:09:12 +02:00 |
|
|
|
470ad73484
|
Fixed bug in MPI multistate
|
2018-05-18 23:12:19 +02:00 |
|
|
|
3d8a1460c9
|
L3 selection for excited states
|
2018-05-18 20:36:12 +02:00 |
|
|
|
9d84d403c9
|
Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
|
2018-05-18 10:26:26 +02:00 |
|
Yann Garniron
|
f45fc46b4f
|
multistate shifted_bk
|
2018-05-17 16:02:51 +02:00 |
|
Yann Garniron
|
7cc33f1ab3
|
shifted-bk selection iterates
|
2018-05-14 13:00:04 +02:00 |
|
Yann Garniron
|
9823fed7be
|
merged with master
|
2018-05-09 15:03:31 +02:00 |
|
|
|
b6c3eccf7e
|
python2
|
2018-05-07 23:43:35 +02:00 |
|
|
|
8461e74ed0
|
Fixed reading MOs
|
2018-05-07 23:30:32 +02:00 |
|
|
|
93744c23c9
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-07 15:52:56 +02:00 |
|
|
|
5f01696640
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-07 15:51:07 +02:00 |
|
