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
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
7411dd2891
analyze_wf
2018-04-09 18:34:45 +02:00
4cbe7d33a2
debug
2018-03-29 10:31:35 +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
d238310394
Fixed test
2018-03-20 17:47:33 +01:00
7d18772ba4
Fixed test
2018-03-20 17:23:00 +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
b3bade7c9f
debug in abort
2018-03-20 08:52:46 +01:00
Anthony Scemama
205d786c3a
Trying to fix jbuilder bug in OCaml installation ( #66 )
2018-03-16 17:10:54 +01:00
0bd2e27054
Merge branch 'master' of github.com:scemama/quantum_package
2018-03-14 10:09:30 +01:00
7e7080dba3
Added AVnZ-BFD
2018-03-14 10:09:09 +01:00
Anthony Scemama
b29fb01e6f
Trying to fix jbuilder bug in OCaml installation ( #65 )
2018-03-11 19:30:24 +01:00
5dabd614f8
Bk
2018-03-07 19:01:19 +01:00
b509cb183b
Merge branch 'garniron-alpha_factory'
2018-03-05 17:26:57 +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
1d2cdbf53d
Merge branch 'master' of github.com:LCPQ/quantum_package
2018-02-21 16:47:05 +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
Yann Garniron
5150497318
working but super slow mrcc_sto
2018-02-20 15:51:53 +01:00
Yann Garniron
55a3af4190
Merge branch 'master' of https://github.com/scemama/quantum_package into alpha_factory
2018-02-19 17:16:31 +01:00
Yann Garniron
10ffd8f789
non-working mrcc_sto
2018-02-19 17:15:59 +01:00
187d7dc66f
Moved DavidsonDressed in plugins
2018-02-19 15:14:17 +01:00
Thomas Applencourt
60a55b1215
Add a symlink lib64->lib ( #231 )
2018-02-16 21:57:20 +01:00
