|
|
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 |
|
|
|
22e08fa6d6
|
Fixed bug
|
2017-06-19 11:14:03 +02:00 |
|
|
|
7b55cfad05
|
Cusp dressing almost OK
|
2017-06-16 15:35:52 +02:00 |
|
|
|
e986a3cd44
|
Introduced mo_class in EZFIO
|
2017-06-13 12:20:55 +02:00 |
|
|
|
7ccd2c962c
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/read_integral/read_integrals_mo.irp.f
|
2017-06-08 22:16:42 +02:00 |
|
Anthony Scemama
|
6625918d1f
|
Merge (#54)
* Fix #194
* Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
|
2017-06-08 21:31:43 +02:00 |
|
|
|
9242ca4584
|
read_integrals works
|
2017-06-08 11:19:35 +02:00 |
|
|
|
d27d69fbb8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-06-03 00:09:39 +02:00 |
|
|
|
d56c998b2a
|
Merge branch 'master' of github.com:pfloos/quantum_package into titou
|
2017-06-02 14:58:06 +02:00 |
|
|
|
e15fbd2371
|
Almost working
|
2017-06-02 14:56:34 +02:00 |
|
|
|
840fe12c9d
|
Fixed JM-MRPT2
|
2017-05-31 19:03:49 +02:00 |
|
|
|
4fe9c8d844
|
Fixed wrong assert
|
2017-05-31 17:50:59 +02:00 |
|
|
|
0fdd35c934
|
Fixed MP2_wf
|
2017-05-31 02:03:29 +02:00 |
|
scemama
|
7cd0804147
|
Fixed
|
2017-05-27 23:31:05 +02:00 |
|
|
|
12d7dafa2f
|
Fixed Davdison parallel
|
2017-05-26 14:00:41 +02:00 |
|
|
|
00d0e39193
|
Fixed CAS_SD parallel
|
2017-05-24 17:28:50 +02:00 |
|
|
|
b0930741b7
|
Fixed Davidson with int8 messages
|
2017-05-24 17:13:03 +02:00 |
|
scemama
|
70d52c126a
|
Larges messages for 100M
|
2017-05-24 15:24:20 +02:00 |
|
|
|
0ae7dfc224
|
Accelerated OCaml Psi messages
|
2017-05-18 18:53:55 +02:00 |
|
|
|
ce623221cd
|
Reduced stask size
|
2017-05-18 15:05:36 +02:00 |
|
|
|
ea70831a90
|
Fixed assert
|
2017-05-18 14:36:06 +02:00 |
|
|
|
625decb5ed
|
Set HWM to 1 in ZMQ
|
2017-05-18 14:11:22 +02:00 |
|
|
|
ef5f905afc
|
Dissymmetrized u0Hu0: less memory and communication
|
2017-05-18 11:25:00 +02:00 |
|
|
|
b236949b9c
|
Fixed density_matrix
|
2017-05-17 22:48:24 +02:00 |
|
|
|
7855e4c07b
|
Distributed davidson for >100k dets
|
2017-05-17 21:28:34 +02:00 |
|
|
|
ca4ad5687b
|
Parallelized psi_energy
|
2017-05-17 21:23:03 +02:00 |
|
|
|
be733d8f12
|
Fixed Davdison slave
|
2017-05-17 09:23:16 +02:00 |
|
|
|
05df6784da
|
Conditional compiling for ZMQ_PUSH
|
2017-05-16 16:31:35 +02:00 |
|
|
|
3d51dde718
|
ASSERT Fixed
|
2017-05-16 15:32:48 +02:00 |
|
|
|
c06a4c2ecd
|
Fixed u0Hu0
|
2017-05-16 10:42:14 +02:00 |
|
|
|
767074ab95
|
Added runtime checks
|
2017-05-16 09:17:16 +02:00 |
|
|
|
1c3d8f6a09
|
Fixed bug in u0Hu0
|
2017-05-15 12:33:41 +02:00 |
|
|
|
e1b090b76b
|
Fixed selection
|
2017-05-10 20:42:14 +02:00 |
|
|
|
859aa648fc
|
Accelerated selection : no more O(N2)
|
2017-05-10 15:06:03 +02:00 |
|
|
|
a1367c13bc
|
Merge branch 'LCPQ-master'
|
2017-05-10 01:35:03 +02:00 |
|
|
|
500bf757e3
|
Introduced Abort Keyword
|
2017-05-10 00:04:34 +02:00 |
|
|
|
cbafcb5f55
|
Restored PUSH/PULL
|
2017-05-09 21:34:01 +02:00 |
|
|
|
016402350f
|
Print seconds in PT2 stoch
|
2017-05-09 15:45:13 +02:00 |
|
TApplencourt
|
414aa32463
|
Add Read / Write for Nuclear Repulsion (usefull for PBC)
|
2017-05-08 16:27:29 +00:00 |
|
|
|
85deec25a8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 16:03:57 +02:00 |
|
|
|
f9b9b9a876
|
Fixed tests
|
2017-05-05 15:54:08 +02:00 |
|
|
|
8171f921df
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 11:33:01 +02:00 |
|
|
|
7f32fab829
|
Added quicksort
|
2017-05-05 10:21:31 +02:00 |
|
|
|
7ddeb37e92
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 00:20:09 +02:00 |
|
|
|
73ce5610b3
|
heap sort
|
2017-05-05 00:19:33 +02:00 |
|
|
|
f84b64bb7f
|
Adjusted send/receive buffers
|
2017-05-04 23:36:10 +02:00 |
|
