7246641fce
type mismatch
2018-06-27 15:54:59 +02:00
3f6f7cb19e
Merge branch 'master' of github.com:scemama/quantum_package
2018-06-27 15:41:00 +02:00
bceb6f2839
Fixed Bk
2018-06-27 15:40:50 +02:00
6c73330855
Fixed MRCC
2018-06-27 15:25:12 +02:00
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
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
Yann Garniron
12e527157c
sparse vectors
2018-04-29 17:09:46 +02:00
Yann Garniron
274bb043c2
reduce tasks
2018-04-27 12:41:39 +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
Yann Garniron
46450f0826
compute sum of alpha2
2018-04-10 14:25:28 +02:00
7411dd2891
analyze_wf
2018-04-09 18:34:45 +02:00
Yann Garniron
2e3c54e278
fixed custom buffers
2018-04-04 11:32:27 +02:00
Yann Garniron
4aa4c6c96e
custom buffers in dress_zmq
2018-03-30 18:22:14 +02:00
Yann Garniron
de1b5d6874
further small improvements
2018-03-28 16:23:30 +02:00
Yann Garniron
4394c04728
reduced bandwidth and checkpoint updates
2018-03-27 16:22:14 +02:00
Yann Garniron
a865a842d2
undressing with s2_eig
2018-03-26 13:08:26 +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
Yann Garniron
611137fad0
undressing without s2_eig
2018-03-23 11:06:52 +01:00
Yann Garniron
2bf17db149
unfinished shifted_bk stochastic selection - no undressing
2018-03-22 14:07:20 +01:00
Yann Garniron
c786e9fe58
shifted_bk_slave
2018-03-21 12:06:26 +01:00
Yann Garniron
8b7cb82cf8
bias when pt2_stoch does full computation
2018-03-20 13:37:05 +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
Yann Garniron
a3d7954faf
removed dress_zmq dependency to MRCC_Utils
2018-03-20 12:08:09 +01:00
Yann Garniron
9ca7b74362
removed set_generators_bitmasks_as_holes_and_particles from dress_zmq
2018-03-20 11:54:37 +01:00
Yann Garniron
ade11beb25
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk
2018-03-15 17:47:32 +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
