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
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
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
218f39770c
Cleaning
2018-02-16 17:29:24 +01:00
Yann Garniron
95a1cddf43
commented out computation of excitations
2018-02-16 11:50:49 +01:00
Yann Garniron
5bd59241fa
removed duplicate determinants - questionable efficiency
2018-02-15 14:07:20 +01:00
Yann Garniron
a828a1c5c8
PQ leaves in alpha_factory - with duplicate determinants
2018-02-15 13:42:55 +01:00
Yann Garniron
9e317da0cb
init alpha_factory - mrcc_sto working countdown
2018-02-14 15:21:08 +01:00
Yann Garniron
eacc63624c
minilisted dress_zmq - mrcc_sto as unittest
2018-02-14 10:33:11 +01:00
Yann Garniron
66f7019ad1
merge with anthony master
2018-02-12 14:12:25 +01:00
Yann Garniron
7cd8ea50f5
Merge branch 'master' of https://github.com/scemama/quantum_package
2018-02-12 14:00:56 +01:00
ee53802402
Moved DavdisonDressed in plugins
2018-02-09 19:32:04 +01:00
d8b94c0473
Fixed travis
2018-02-09 17:59:50 +01:00
572639e632
Renaming of modules
2018-02-09 17:19:23 +01:00
ff4938bfde
FIxed AllSingles
2018-02-09 16:09:04 +01:00
ea78d114d9
Fixed double declaration of dressing vector
2018-02-09 16:06:57 +01:00
d1a1c359f4
Missing file
2018-02-09 15:55:21 +01:00
Yann Garniron
ff1ef59d32
merged with scemama
2018-02-09 09:58:19 +01:00
e44c040434
Fixed travis
2018-02-08 22:16:58 +01:00
5f6349e7ac
Generalized Davdison for dressed methods
2018-02-08 17:48:47 +01:00
eeaad3a3b5
Merge branch 'master' of github.com:scemama/quantum_package
2018-02-05 14:47:31 +01:00
Yann Garniron
f8924a82f4
reduced write on checkpoints
2018-02-02 13:10:14 +01:00
Anthony Scemama
2d8b0089f3
Fixes #223 ( #226 )
2018-01-13 18:43:34 +01:00
02161df6d0
Fixes #223
2018-01-13 18:15:12 +01:00
Yann Garniron
045109056f
bug with zmq_state
2018-01-13 01:55:54 +01:00
d31cca38df
Fixes #223
2018-01-12 21:42:37 +01:00
5d0dbb304a
Memo
2018-01-11 10:08:11 +01:00
2550047bb2
Fixed mrcc stoch
2018-01-10 19:30:02 +01:00
30235b45a1
Merge branch 'master' of github.com:scemama/quantum_package
2018-01-10 19:11:08 +01:00
9103c6cf52
Fixed multi-state
2018-01-10 18:55:08 +01:00
09ec85f5e9
SCF
2018-01-10 16:54:12 +01:00
a1415feab7
Bug H_Core guess
2018-01-09 17:34:15 +01:00
Yann Garniron
80005aa36e
fixed file conflict
2018-01-09 13:39:06 +01:00
Yann Garniron
5166768d96
merged stash
2018-01-09 13:29:34 +01:00
Yann Garniron
82d37fa2b2
Merge branch 'master' of https://github.com/scemama/quantum_package into stashed
...
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
2018-01-09 12:20:19 +01:00
Yann Garniron
863782ab79
fixed merge
2018-01-09 10:41:45 +01:00
a68f3bb909
Fixed travis
2018-01-05 18:15:34 +01:00
b88a0eac78
Removed output variables
2018-01-05 14:38:32 +00:00
4a04e769c5
pin old core library
2017-12-20 18:02:55 +01:00
e8df53857a
Fixed QMCPack pseudo bug
2017-12-19 22:19:29 +01:00
65dbaf64c2
Merge branch 'master' of github.com:LCPQ/quantum_package
...
Conflicts:
data/list_element.txt
plugins/Symmetry/aos.irp.f
plugins/Symmetry/find_sym.irp.f
2017-12-19 18:32:31 +01:00
c4a2b1f9a0
Removed useless file
2017-12-19 18:28:53 +01:00
f838765834
Multi-state modification for qmcpack
2017-12-19 18:27:39 +01:00
Anthony Scemama
7ebc2ac896
Fixed last merge ( #217 )
...
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
2017-12-19 13:48:21 +01:00
17e0518410
Revert input coordinates
2017-12-19 11:49:48 +01:00
28afcc8c59
Fixes #211
2017-12-19 09:59:46 +01:00
333b4b1b07
Fixed MRCEPA
2017-12-18 18:40:49 +01:00
7fe2ff4605
Merge branch 'master' of github.com:scemama/quantum_package
...
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
2017-12-18 18:37:04 +01:00
7bb866e8ad
Forgot file
2017-12-18 18:05:06 +01:00
e837d7d2ad
Compiles
2017-12-18 14:31:45 +01:00
cf28b687e0
Merge branch 'feature/sym' into develop
2017-12-18 11:05:15 +01:00
0fefc7c20e
Merge branch 'master' into develop
...
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
2017-12-18 10:20:10 +01:00
Anthony Scemama
87e00d415b
mrcc_zmq updated for recent changes ( #57 )
2017-12-18 09:34:06 +01:00
407abf5d77
Added character tables
2017-12-15 19:24:18 +01:00
Yann Garniron
ff8bc16a9c
dress_zmq with null dressing
2017-12-15 16:21:04 +01:00
816e70a683
Added symmetry detection
2017-12-14 19:03:51 +01:00
a6ed2457b4
Nested parallelism in 4idx
2017-12-12 16:26:48 +01:00
60ecb0006f
Fixed memory leak in 4idx
2017-12-12 15:28:27 +01:00
Yann Garniron
7d0af98625
mrcc_zmq updated for recent changes
2017-12-11 15:28:24 +01:00
61d1a2b551
Fixed old FCI:
2017-12-08 17:07:28 +01:00
f93cfb8a6f
Revert 4idx
2017-12-08 16:17:54 +01:00
ad58d8c55d
Removed ezfio_interface file
2017-12-08 14:12:39 +01:00
a3c3a32519
Merge branch 'master' of github.com:scemama/quantum_package
2017-12-08 14:12:20 +01:00
2472e63bd5
Removed parallelism in old selection
2017-12-08 10:48:09 +01:00
2b1d6bc9fc
Cleaning
2017-12-08 09:45:18 +01:00
4f0a90bf6a
Fixed EZFIO
2017-12-07 10:25:36 +01:00
97297f68a8
FCI with NOS
2017-12-07 10:02:59 +01:00
f7d715ba6c
CIS doesn't read wf
2017-12-06 19:22:52 +01:00
garniron
a14e69bdb7
Merge branch 'master' into master
2017-12-06 16:16:44 +01:00
d98805b3e5
Added ZMQ 4idx
2017-12-05 18:54:10 +01:00
44f91e4187
MRCC merge with garniroy, broken
2017-12-04 12:04:46 +01:00
Anthony Scemama
a846375d25
MRCC stoch ( #56 )
...
* experimental mrcc_sto
* experimental (not working) delta_cancel
* delta_cancel was uninitialized
* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
* mrcc_zmq
* checkpointed mrcc_zmq
* corrected small bias - better balanced checkpoints
* checkpoints were triggered at wrong time
* hardcoded and arbitrary target absolute error for mrcc_zmq
* removed delta_ij_cancel
* removed useless parameter coef in mrcc_part_dress_1c
2017-12-04 10:49:37 +01:00
7131a21be6
Bug in analyze_wf
2017-12-04 10:31:54 +01:00
0c190934a8
Format in pseudo
2017-12-01 13:27:34 +01:00
2e5752f8f5
Parallelism OK with 50 nodes
2017-11-29 19:10:27 +01:00
db0e74bf37
Replace subs by funcs in ZMQ
2017-11-29 17:28:55 +01:00
4a7a80679b
Control in put/get
2017-11-29 13:53:24 +01:00
140a8e30fd
Added control ID in zmq_state
2017-11-29 12:49:26 +01:00
3ac2e2d8c3
Fixed CISD
2017-11-29 10:06:55 +01:00
e4080ce676
Fixed CAS_SD
2017-11-28 18:20:26 +01:00
ff8fcfa42b
qdpt test
2017-11-28 17:11:44 +01:00
c476aa1159
MPI with I/O
2017-11-28 14:20:17 +01:00
1a5a4d5ff2
Introduced MPI for EZFIO accesses
2017-11-28 01:05:28 +01:00
68967d2101
Improved Parallelism
2017-11-27 23:18:18 +01:00
a9aeda4958
Packed tasks for PT2 stoch
2017-11-27 19:44:29 +01:00
fa7505ceca
Fixed qp_run
2017-11-27 17:18:14 +01:00
a672cdb445
Selectors_Utils is not a core module
2017-11-27 16:40:40 +01:00
5fcb1e455e
FIxed travis
2017-11-27 16:31:00 +01:00
1705a29815
Fixed travis
2017-11-27 13:43:05 +01:00
0df48e6b15
Cleaning
2017-11-27 11:28:16 +01:00
12295ce7c0
Removed aligns
2017-11-27 10:58:32 +01:00
fc5f0b9745
mpif.h
2017-11-27 09:58:48 +01:00
3aeff1b2b1
Fixed MPI parallelism
2017-11-27 00:09:25 +01:00
514b13bc2f
Introduced put/get in OCaml
2017-11-26 23:47:19 +01:00
d6ac6e6e73
Debugging
2017-11-26 11:15:58 +01:00
9a0654c17d
Error messages
2017-11-24 01:02:53 +01:00
e09e270a01
Better error messages
2017-11-23 21:12:41 +01:00
077e140a9d
Fixed MPI
2017-11-23 19:24:42 +01:00
ae1cb2dfd5
Chunks in broadcast
2017-11-23 18:43:04 +01:00
11913e211c
MPI_SUCCESS
2017-11-23 18:07:24 +01:00
