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
Yann Garniron
5b60b4bee1
syntax error in Generators_CAS
2018-06-12 14:44:32 +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
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
Yann Garniron
d5f66787fe
real(4) dressing restored
2018-05-02 14:32:41 +02:00
Yann Garniron
727c9a84cd
improved synchronization
2018-05-01 17:43:46 +02:00
Yann Garniron
c2343ae337
removed barrier at end of checkpoint
2018-05-01 15:08:41 +02:00
Yann Garniron
c14fe5b99f
per checkpoint dressing communication - buggy
2018-05-01 13:16:10 +02:00
Yann Garniron
f61661a832
OMP master
2018-04-30 13:25:58 +02:00
Yann Garniron
9966697ab2
real(4) dressing
2018-04-30 09:33:25 +02:00
