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
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
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
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
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
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
7411dd2891
analyze_wf
2018-04-09 18:34:45 +02:00
af1c600a53
Added shifted_bk_slave
2018-03-26 12:06:18 +02:00
5a8ab847b9
Multistate dressing OK
2018-03-23 13:47:47 +01:00
Anthony Scemama
437df9439d
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk ( #68 )
...
* corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk
* removed set_generators_bitmasks_as_holes_and_particles from dress_zmq
* removed dress_zmq dependency to MRCC_Utils
2018-03-20 13:11:53 +01:00
5dabd614f8
Bk
2018-03-07 19:01:19 +01:00
9fd2a7ef39
Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
...
Conflicts:
plugins/dress_zmq/alpha_factory.irp.f
plugins/dress_zmq/dress_stoch_routines.irp.f
plugins/mrcepa0/mrcc_stoch_routines.irp.f
2018-03-05 17:26:43 +01:00
8f6e7f4a40
Added Bk module
2018-03-05 17:04:26 +01:00
Yann Garniron
bc626377f3
shiftedbk not working - may be removed later
2018-03-05 12:43:31 +01:00
Yann Garniron
1a0f36dfa5
init shiftedbk
2018-03-02 15:29:58 +01:00
Yann Garniron
22b2870b9f
corrected assert(N_states>1)
2018-03-01 11:35:00 +01:00
c9416a5a68
Comment to clarify Selectors_CASSD
2018-02-28 16:12:46 +01:00
005137061e
@eginer 's generators_CAS
2018-02-28 15:28:34 +01:00
ebf96776dd
Fixed Travis
2018-02-27 19:13:31 +01:00
02ff02256d
Merge branch 'alpha_factory' of github.com:garniron/quantum_package
2018-02-26 19:06:11 +01:00
Yann Garniron
2dc927f80a
wrong ezfio variables were set
2018-02-26 14:18:49 +01:00
Yann Garniron
bd767bbb36
i_h_j_s2 - optimization in mrcc_sto
2018-02-26 11:33:32 +01:00
Yann Garniron
4ddeb5c2e5
minilist indices in psi_det
2018-02-23 14:02:51 +01:00
Yann Garniron
bd1aefc567
det_minilist
2018-02-22 15:29:20 +01:00
Yann Garniron
381c985999
mrcc_sto bug for multistate
2018-02-22 14:05:45 +01:00
Yann Garniron
b177ee3f51
missing files + small optimisation
2018-02-22 13:41:11 +01:00
8524f43715
Fixed dependencies in modules
2018-02-21 16:45:51 +01:00
Yann Garniron
ea99cc29b3
working and less slow mrcc_sto
2018-02-20 17:34:51 +01:00
