|
|
db72510ce4
|
Python2
|
2018-05-02 19:52:23 +02:00 |
|
|
|
f3a79c2316
|
Barycentric energy
|
2018-04-12 15:29:44 +02:00 |
|
|
|
4cbe7d33a2
|
debug
|
2018-03-29 10:31:35 +02:00 |
|
|
|
5a8ab847b9
|
Multistate dressing OK
|
2018-03-23 13:47:47 +01:00 |
|
|
|
b3bade7c9f
|
debug in abort
|
2018-03-20 08:52:46 +01:00 |
|
|
|
8f6e7f4a40
|
Added Bk module
|
2018-03-05 17:04:26 +01:00 |
|
|
|
ebf96776dd
|
Fixed Travis
|
2018-02-27 19:13:31 +01:00 |
|
Yann Garniron
|
bd767bbb36
|
i_h_j_s2 - optimization in mrcc_sto
|
2018-02-26 11:33:32 +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 |
|
|
|
ee53802402
|
Moved DavdisonDressed in plugins
|
2018-02-09 19:32:04 +01:00 |
|
|
|
0f75e345c0
|
Forgot files
|
2018-02-09 18:23:05 +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 |
|
|
|
8e689236be
|
Forgot files
|
2018-02-08 22:22:21 +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 |
|
|
|
9103c6cf52
|
Fixed multi-state
|
2018-01-10 18:55:08 +01:00 |
|
|
|
5e54333e0f
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2018-01-08 18:27:36 +01:00 |
|
|
|
9d1ab2848d
|
Fixed linear-dep threshold
|
2018-01-08 18:26:51 +01:00 |
|
Anthony Scemama
|
41b774c064
|
Distributed davidson may have a bug...
|
2018-01-08 13:41:16 +01:00 |
|
|
|
a68f3bb909
|
Fixed travis
|
2018-01-05 18:15:34 +01:00 |
|
|
|
79f6285472
|
Fixed nuclei.irp.f
|
2018-01-05 14:39:19 +00:00 |
|
|
|
b88a0eac78
|
Removed output variables
|
2018-01-05 14:38:32 +00:00 |
|
|
|
ddc2dd44e9
|
Switched back to old 4-idx
|
2018-01-05 15:32:32 +01:00 |
|
|
|
792288600d
|
Minor changes
|
2018-01-05 15:31:08 +01:00 |
|
|
|
4a04e769c5
|
pin old core library
|
2017-12-20 18:02:55 +01:00 |
|
|
|
d031148512
|
Fix MPI
|
2017-12-19 11:54:20 +01:00 |
|
|
|
17e0518410
|
Revert input coordinates
|
2017-12-19 11:49:48 +01:00 |
|
|
|
ac37a499d3
|
Removed debug print
|
2017-12-19 10:07:13 +01:00 |
|
|
|
28afcc8c59
|
Fixes #211
|
2017-12-19 09:59:46 +01:00 |
|
|
|
7bb866e8ad
|
Forgot file
|
2017-12-18 18:05:06 +01:00 |
|
|
|
e837d7d2ad
|
Compiles
|
2017-12-18 14:31:45 +01:00 |
|
|
|
864a2955e1
|
capitalize_ascii
|
2017-12-18 14:07:17 +01:00 |
|
|
|
87b0257dbe
|
Fixed EZFIO
|
2017-12-18 11:50:10 +01:00 |
|
|
|
9196d3064e
|
Removed ZMQ in 4idx (temporary)
|
2017-12-18 11:26:38 +01:00 |
|
|
|
cf28b687e0
|
Merge branch 'feature/sym' into develop
|
2017-12-18 11:05:15 +01:00 |
|
|
|
a8254ef73c
|
Removed ZMQ_PUSH
|
2017-12-18 11:05:12 +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 |
|
|
|
c83dc311b1
|
Fix compiling with gfortran
|
2017-12-18 10:19:23 +01:00 |
|
|
|
816e70a683
|
Added symmetry detection
|
2017-12-14 19:03:51 +01:00 |
|
|
|
af229e7028
|
Load balancing in 4idx
|
2017-12-14 14:04:21 +01:00 |
|
|
|
31b3b7dd79
|
Fixed 4 idx
|
2017-12-12 22:56:09 +01:00 |
|
|
|
2ede44f483
|
Genius amazing parallelism
|
2017-12-12 16:56:14 +01:00 |
|
|
|
a6ed2457b4
|
Nested parallelism in 4idx
|
2017-12-12 16:26:48 +01:00 |
|
|
|
174496c523
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-12 15:28:52 +01:00 |
|
|
|
60ecb0006f
|
Fixed memory leak in 4idx
|
2017-12-12 15:28:27 +01:00 |
|
|
|
660e87bb30
|
Fixed one-body DM
|
2017-12-08 17:02:26 +01:00 |
|
|
|
f93cfb8a6f
|
Revert 4idx
|
2017-12-08 16:17:54 +01:00 |
|
|
|
3747b3c2a8
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-08 14:07:14 +01:00 |
|
|
|
f2da24ae4c
|
Fixed psi_coef I/O bug
|
2017-12-08 11:49:58 +01:00 |
|
|
|
2472e63bd5
|
Removed parallelism in old selection
|
2017-12-08 10:48:09 +01:00 |
|
|
|
97297f68a8
|
FCI with NOS
|
2017-12-07 10:02:59 +01:00 |
|
|
|
146e75b89a
|
More tasks in AO-MO transformation
|
2017-12-05 19:10:53 +01:00 |
|
|
|
d98805b3e5
|
Added ZMQ 4idx
|
2017-12-05 18:54:10 +01:00 |
|
|
|
05ea4f54a9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-01 13:28:43 +01:00 |
|
|
|
803d079b50
|
Minor changes in slater rules
|
2017-12-01 13:28:40 +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 |
|
|
|
2dea5ea1af
|
Indentation
|
2017-11-29 13:56:48 +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 |
|
|
|
f7831c033a
|
Fixed read wf
|
2017-11-29 12:17:01 +01:00 |
|
|
|
8dd2dcb44f
|
Reduced memory in 4idx
|
2017-11-29 09:35:11 +01:00 |
|
|
|
d680c85b8c
|
Parallelism OK
|
2017-11-28 15:51:21 +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 |
|
|
|
6b0b988ee8
|
Fixed overflow
|
2017-11-27 23:38:48 +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 |
|
|
|
37c05e25e2
|
Forgot file
|
2017-11-27 13:17:02 +01:00 |
|
|
|
db87e1d3c4
|
Removed GPI2
|
2017-11-27 12:05:51 +01:00 |
|
|
|
0df48e6b15
|
Cleaning
|
2017-11-27 11:28:16 +01:00 |
|
|
|
12295ce7c0
|
Removed aligns
|
2017-11-27 10:58:32 +01:00 |
|
|
|
99cbe9cfe3
|
Stabilized parallel calculations
|
2017-11-27 02:04:05 +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 |
|
|
|
e111130454
|
MPI broadcast works
|
2017-11-23 12:17:47 +01:00 |
|
|
|
e55a1565e8
|
MPI test is OK
|
2017-11-23 10:35:13 +01:00 |
|
|
|
334f165ff1
|
First MPI tests seem OK
|
2017-11-22 17:07:16 +01:00 |
|
|
|
66930be4c4
|
Print
|
2017-11-21 17:20:18 +01:00 |
|
|
|
c63d4255d7
|
Added exrtapolation
|
2017-11-21 15:40:04 +01:00 |
|
|
|
ca5f6efc93
|
Fixed print in Davdison
|
2017-11-21 09:24:39 +01:00 |
|
|
|
e0bd14a122
|
N_states saved with natorb
|
2017-11-20 15:48:36 +01:00 |
|
|
|
14eb5b4a42
|
Multi-state PT2 OK
|
2017-11-20 15:19:00 +01:00 |
|
|
|
5b942e2db0
|
Memory leak fixed in 4idx
|
2017-11-17 11:41:47 +01:00 |
|
|
|
8826ba9c2d
|
Fixed travis
|
2017-10-30 15:35:55 +01:00 |
|
|
|
c179484238
|
Cleaning
|
2017-10-30 12:26:23 +01:00 |
|
Emmanuel Giner
|
301b459f1b
|
Merge http://github.com/scemama/quantum_package
|
2017-10-27 12:21:45 +02:00 |
|
Emmanuel Giner
|
b447da300e
|
Modifs Manus
|
2017-10-27 12:20:00 +02:00 |
|
|
|
80e5819658
|
Bug in MO cache
|
2017-10-20 16:08:41 +02:00 |
|
|
|
8854eeb457
|
Fixed four-idx
|
2017-10-16 22:47:18 +02:00 |
|
|
|
2685cc15eb
|
Strong typing
|
2017-10-16 18:09:10 +02:00 |
|
|
|
0ea730e6f0
|
Fixed four_index
|
2017-10-16 17:55:00 +02:00 |
|
|
|
c09713b4b4
|
Minor changes
|
2017-10-16 15:06:24 +02:00 |
|
|
|
27b8b4d736
|
Commented Remove_duplicates
|
2017-10-14 01:25:43 +02:00 |
|
|
|
a50663a77a
|
Working on four_idx_zmq
|
2017-10-13 21:10:53 +02:00 |
|
|
|
561ce296d2
|
Faster four idx transformation
|
2017-10-13 17:32:40 +02:00 |
|
|
|
24c4dddc2f
|
Aded densify_coefmatrix.irp.f
|
2017-10-09 15:29:58 +02:00 |
|
|
|
06fc8cd8e1
|
Working on truncate_wf
|
2017-10-09 14:14:27 +02:00 |
|
|
|
7ac793cc52
|
Working on truncate_wf
|
2017-10-06 15:41:44 +02:00 |
|
|
|
090525748a
|
Four index file missing
|
2017-10-05 19:08:39 +02:00 |
|
|
|
36bbd61c14
|
Forgot files in FourIdx
|
2017-10-05 18:52:09 +02:00 |
|
|
|
f8ee845825
|
Fixed Slater's Rules
|
2017-10-05 18:48:38 +02:00 |
|
|
|
1c58249f53
|
Integrated in main program
|
2017-10-02 11:40:36 +02:00 |
|
|
|
2f82cb4ad7
|
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
|
2017-09-26 09:25:41 +02:00 |
|
|
|
cb1227a9a9
|
OK
|
2017-09-25 20:23:50 +02:00 |
|
|
|
813d8d5e0f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-25 18:14:36 +02:00 |
|
|
|
6b6ca9e7b6
|
print_integrals_ao
|
2017-09-25 18:14:11 +02:00 |
|
|
|
f09bd45885
|
Optimization in selection
|
2017-09-25 13:23:26 +02:00 |
|
|
|
52e458602d
|
Added Phi_S and Natural transition MOs with thibaudetienne
|
2017-09-14 19:34:42 +02:00 |
|
Anthony Scemama
|
6542a97be4
|
Update EZFIO.cfg
|
2017-09-14 13:52:32 +02:00 |
|
|
|
f42ffa7784
|
Fixed integral8
|
2017-09-14 12:43:18 +02:00 |
|
|
|
1e40552708
|
Cleaning
|
2017-09-14 11:36:27 +02:00 |
|
|
|
2da264acd1
|
Fixed OCaml
|
2017-09-13 20:44:12 +02:00 |
|
|
|
972147dc6f
|
Fixed MOGuess
|
2017-09-13 18:23:20 +02:00 |
|
|
|
53bca8fc92
|
Fixed EZFIO.cfg
|
2017-09-13 17:37:54 +02:00 |
|
|
|
202a5ac1a2
|
Fixed warning
|
2017-09-13 17:24:29 +02:00 |
|
|
|
a5ff15f459
|
Introduced Phi_S
|
2017-09-13 16:51:46 +02:00 |
|
|
|
eed7cc8c14
|
Fixed
|
2017-09-13 09:06:32 +02:00 |
|
|
|
485ffb4bef
|
ao_to_mo is broken
|
2017-09-12 01:57:45 +02:00 |
|
|
|
fa58b656f8
|
Fixed AOs to MOs
|
2017-09-11 23:48:52 +02:00 |
|
|
|
f2cb73f006
|
Increased integrals cache to 128 MOs
|
2017-08-20 12:27:08 +02:00 |
|
|
|
26c03c052f
|
N_int_max changed
|
2017-08-12 14:49:16 +02:00 |
|
Thomas Applencourt
|
edcfa8be85
|
Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
|
2017-07-14 19:38:41 -05:00 |
|
|
|
2beeb454a4
|
Solved bug for large calculations
|
2017-07-15 01:44:42 +02:00 |
|
|
|
24725e60e6
|
Removed memory bottleneck
|
2017-07-14 21:49:32 +00:00 |
|
|
|
85862811ad
|
Truncation in QMC and 4-idx
|
2017-07-14 01:26:00 +00:00 |
|
|
|
67da0834f5
|
Correct annoying QMC bug
|
2017-07-14 03:12:46 +02:00 |
|
Thomas Applencourt
|
0483b7c3a0
|
Update EZFIO.cfg
|
2017-07-12 18:50:15 -05:00 |
|
Anthony Scemama
|
f3b2bea214
|
Merged QMC modules (#208)
* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
|
2017-07-12 23:58:45 +02:00 |
|
|
|
64343b63a4
|
Truncated wf a la QMC=Chem
|
2017-07-12 23:44:37 +02:00 |
|
|
|
31efb20a18
|
Fixed mmap
|
2017-07-12 23:23:46 +02:00 |
|
|
|
e1e786033c
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-12 19:56:54 +02:00 |
|
|
|
7842351f85
|
Fixed bug in mmap
|
2017-07-12 19:55:21 +02:00 |
|
|
|
3f6ea94fa3
|
Added None flag in save_natorb
|
2017-07-12 01:34:18 +02:00 |
|
|
|
676aea2dfd
|
Fixed ao_ortho_canonical
|
2017-07-05 13:00:19 +02:00 |
|
|
|
fea4176820
|
save
|
2017-07-03 15:31:03 +02:00 |
|
|
|
c2cbe390e1
|
Fixed ddcc1a5
|
2017-06-26 20:59:59 +02:00 |
|
|
|
5f357ee68b
|
Working on Slater dressing
|
2017-06-26 18:11:49 +02:00 |
|
|
|
3756b0a26a
|
Added mo_energies as diff of expectation values of ionized wfs
|
2017-06-23 15:18:19 +02:00 |
|
|
|
7eb7e2134a
|
Working on dressing
|
2017-06-20 19:26:14 +02:00 |
|
