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
54986d9d8f
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-30 13:47:08 +02:00
7be923f801
Davidson N_states_diag incrementing
2018-05-30 13:46:48 +02:00
ba1f94d13d
Fixed state-averaged weights
2018-05-25 16:42:53 +02:00
3a53ba3ea1
prepend in quantum_package.rc
2018-05-25 15:56:18 +02:00
50b12bcacb
L3 weight
2018-05-25 15:03:12 +02:00
de1791f9d6
Find_pi_space updated
2018-05-25 14:47:05 +02:00
dbe2e997f9
qp_set_frozen_core is deactivated with pseudos
2018-05-25 14:18:53 +02:00
25f7e47ef1
qp_find_pi_space -apply
2018-05-24 23:50:56 +02:00
142a2d25fa
Allow lowercase in symmetries
2018-05-24 22:53:59 +02:00
db6ab659a1
S2
2018-05-24 16:19:27 +02:00
5fc2bd19c8
Fixed Generators_CAS
2018-05-24 14:12:25 +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
e4dfaa20bd
Minor fix
2018-05-23 13:18:01 +02:00
446774df08
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-22 17:09:40 +02:00
2437bbfe97
MPI bug fixed
2018-05-22 17:09:12 +02:00
Anthony Scemama
054421533f
merge master ( #71 )
...
* Change the url for GMP. The officiel website is down sometime
* fixed incorrect indices in checking of reverse bielec indexing function (#233 )
2018-05-22 14:56:43 +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
ab0d5640db
Fixed segfault
2018-05-17 17:21:42 +02:00
29ce56067d
Merge branch 'LCPQ-master'
2018-05-09 12:23:08 +02:00
91eb591572
Changes for OCaml zmq-5.0
2018-05-09 12:22:54 +02:00
73d666bd8f
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-09 11:32:55 +02:00
9825326238
Merge branch 'LCPQ-master'
2018-05-09 11:32:42 +02:00
1311fd72bd
Changes for OCaml zmq-5.0
2018-05-09 11:31:32 +02:00
cfaebcfe99
Removed print
2018-05-09 09:44:38 +02:00
596cb71894
Fixed reading MOs
2018-05-07 23:49:46 +02:00
de60a016c8
Delete tree_dependency.png
2018-05-07 23:44:58 +02:00
b6c3eccf7e
python2
2018-05-07 23:43:35 +02:00
Thomas Applencourt
548aa4f2fb
Update README.md
2018-05-07 16:37:07 -05:00
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
c9865c6fde
Cleaning in mmap
2018-05-07 15:52:14 +02:00
5f01696640
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-07 15:51:07 +02:00
8ee9f7ed9b
truncate_wf_spin
2018-05-07 15:51:02 +02:00
4e55e36260
Barycentric
2018-05-07 15:21:28 +02:00
Anthony Scemama
b91c9ebad1
Merge Anouar ( #69 )
...
* Converter for Pyscf
* Scripts to read integrals and metadata and generates fake ezfio
* update README
* Trying to fix jbuilder bug in OCaml installation
* Do AO->MO transformation from pyscf in QP
* Optimization of reader due to format creux
* Optimization of reader due to format creux 2
2018-05-07 12:06:25 +02:00
db72510ce4
Python2
2018-05-02 19:52:23 +02:00
600c82c021
python2
2018-04-30 18:43:32 +02:00
733cbc1dbf
Merge branch 'master' of github.com:scemama/quantum_package
2018-04-12 16:01:42 +02:00
85bb6ac5f4
Added barycentric PT
2018-04-12 15:49:41 +02:00
f3a79c2316
Barycentric energy
2018-04-12 15:29:44 +02:00
