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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 |
|
|
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c9416a5a68
|
Comment to clarify Selectors_CASSD
|
2018-02-28 16:12:46 +01:00 |
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005137061e
|
@eginer 's generators_CAS
|
2018-02-28 15:28:34 +01:00 |
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ebf96776dd
|
Fixed Travis
|
2018-02-27 19:13:31 +01:00 |
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|
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02ff02256d
|
Merge branch 'alpha_factory' of github.com:garniron/quantum_package
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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 |
|
|
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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 |
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187d7dc66f
|
Moved DavidsonDressed in plugins
|
2018-02-19 15:14:17 +01:00 |
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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 |
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ee53802402
|
Moved DavdisonDressed in plugins
|
2018-02-09 19:32:04 +01:00 |
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|
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d8b94c0473
|
Fixed travis
|
2018-02-09 17:59:50 +01:00 |
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572639e632
|
Renaming of modules
|
2018-02-09 17:19:23 +01:00 |
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ff4938bfde
|
FIxed AllSingles
|
2018-02-09 16:09:04 +01:00 |
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ea78d114d9
|
Fixed double declaration of dressing vector
|
2018-02-09 16:06:57 +01:00 |
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|
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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 |
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|
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e44c040434
|
Fixed travis
|
2018-02-08 22:16:58 +01:00 |
|
|
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5f6349e7ac
|
Generalized Davdison for dressed methods
|
2018-02-08 17:48:47 +01:00 |
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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 |
|
|
|
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 |
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|
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5d0dbb304a
|
Memo
|
2018-01-11 10:08:11 +01:00 |
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2550047bb2
|
Fixed mrcc stoch
|
2018-01-10 19:30:02 +01:00 |
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30235b45a1
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-01-10 19:11:08 +01:00 |
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9103c6cf52
|
Fixed multi-state
|
2018-01-10 18:55:08 +01:00 |
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|
|
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 |
|
