|
|
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 |
|
|
|
e111130454
|
MPI broadcast works
|
2017-11-23 12:17:47 +01:00 |
|
|
|
5469ba87ea
|
Forgot file
|
2017-11-23 11:16:38 +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 |
|
|
|
6f68bc69e9
|
Final print
|
2017-11-22 16:23:56 +01:00 |
|
|
|
38831926db
|
Final print
|
2017-11-22 16:21:16 +01:00 |
|
|
|
66930be4c4
|
Print
|
2017-11-21 17:20:18 +01:00 |
|
|
|
32614df72b
|
Fixed multi-state
|
2017-11-21 15:52:16 +01:00 |
|
|
|
c63d4255d7
|
Added exrtapolation
|
2017-11-21 15:40:04 +01:00 |
|
Yann Garniron
|
efd37a5adc
|
removed useless parameter coef in mrcc_part_dress_1c
|
2017-11-21 15:10:52 +01:00 |
|
Yann Garniron
|
aec9872ccb
|
removed delta_ij_cancel
|
2017-11-21 14:55:31 +01:00 |
|
|
|
cd3c13077a
|
Multi-state PT2
|
2017-11-21 14:53:32 +01:00 |
|
|
|
a290736145
|
Fixed PT2 stoch multistate
|
2017-11-21 10:43:38 +01:00 |
|
|
|
14eb5b4a42
|
Multi-state PT2 OK
|
2017-11-20 15:19:00 +01:00 |
|
Yann Garniron
|
eb5b802bfb
|
merged mrcc_sto
|
2017-11-20 11:03:58 +01:00 |
|
Yann Garniron
|
e1fb8eded2
|
hardcoded and arbitrary target absolute error for mrcc_zmq
|
2017-11-20 10:56:04 +01:00 |
|
Yann Garniron
|
159b4ce498
|
checkpoints were triggered at wrong time
|
2017-11-07 15:04:12 +01:00 |
|
Yann Garniron
|
db5d329062
|
corrected small bias - better balanced checkpoints
|
2017-11-07 11:46:39 +01:00 |
|
Yann Garniron
|
19f3671775
|
checkpointed mrcc_zmq
|
2017-11-06 13:18:23 +01:00 |
|
|
|
d83c9d3712
|
Fixed travis
|
2017-10-30 16:21:26 +01:00 |
|
|
|
8826ba9c2d
|
Fixed travis
|
2017-10-30 15:35:55 +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 |
|
Yann Garniron
|
d84fbabb8d
|
mrcc_zmq
|
2017-10-27 11:14:22 +02:00 |
|
Yann Garniron
|
2f2840ebb5
|
missing files.......
|
2017-10-23 09:57:33 +02:00 |
|
Yann Garniron
|
b5b333904f
|
mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
|
2017-10-23 09:56:38 +02:00 |
|
Yann Garniron
|
70543a965f
|
delta_cancel was uninitialized
|
2017-10-18 15:10:15 +02:00 |
|
Yann Garniron
|
59976b6c58
|
experimental (not working) delta_cancel
|
2017-10-17 16:05:51 +02:00 |
|
|
|
c09713b4b4
|
Minor changes
|
2017-10-16 15:06:24 +02:00 |
|
|
|
561ce296d2
|
Faster four idx transformation
|
2017-10-13 17:32:40 +02:00 |
|
Yann Garniron
|
8803659492
|
missing file...
|
2017-10-12 10:06:25 +02:00 |
|
Yann Garniron
|
df26d62868
|
experimental mrcc_sto
|
2017-10-12 10:05:27 +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 |
|
|
|
e367abcd37
|
Merge branch 'master' of /export/home/garniron/quantum_package
|
2017-10-09 09:10:26 +02:00 |
|
|
|
7ac793cc52
|
Working on truncate_wf
|
2017-10-06 15:41:44 +02:00 |
|
Yann Garniron
|
b5750ed87b
|
not very efficient but working mrsc2
|
2017-10-06 13:05:57 +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 |
|
|
|
827e6933d4
|
Commit
|
2017-10-02 09:49:22 +02:00 |
|
|
|
9772a2b7d8
|
Four idx almost as fast n 4 cores
|
2017-09-28 02:25:11 +02:00 |
|
|
|
56609e4b3c
|
Almost as fast
|
2017-09-28 01:10:44 +02:00 |
|
|
|
6965ff1570
|
Symmetry OK
|
2017-09-27 23:13:44 +02:00 |
|
|
|
ccd4e67357
|
Symmetric transformation OK
|
2017-09-27 16:39:27 +02:00 |
|
|
|
2ac2853f5c
|
Four index
|
2017-09-26 15:17:45 +02:00 |
|
|
|
9e791e52d2
|
read_integrals
|
2017-09-26 14:54:18 +02:00 |
|
|
|
2f82cb4ad7
|
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
|
2017-09-26 09:25:41 +02:00 |
|
|
|
42c7cf31b7
|
Optimized DGEMM
|
2017-09-25 23:45:37 +02:00 |
|
|
|
63af3aa6a2
|
OpenMP
|
2017-09-25 22:34:56 +02:00 |
|
|
|
987fc65984
|
Introduced DGEMM
|
2017-09-25 21:44:04 +02:00 |
|
|
|
cb1227a9a9
|
OK
|
2017-09-25 20:23:50 +02:00 |
|
|
|
fe56560a9c
|
Merge branch 'master' into feature/4idx
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
|
2017-09-25 19:12:41 +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 |
|
|
|
b157f952fb
|
Optimization in selection
|
2017-09-25 14:10:20 +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 |
|
|
|
f07790632d
|
print
|
2017-09-14 17:20:42 +02:00 |
|
|
|
07c7804658
|
Fixed itegral8 in CASSD
|
2017-09-14 17:16:33 +02:00 |
|
|
|
f42ffa7784
|
Fixed integral8
|
2017-09-14 12:43:18 +02:00 |
|
|
|
1e40552708
|
Cleaning
|
2017-09-14 11:36:27 +02:00 |
|
|
|
53bca8fc92
|
Fixed EZFIO.cfg
|
2017-09-13 17:37:54 +02:00 |
|
|
|
a5ff15f459
|
Introduced Phi_S
|
2017-09-13 16:51:46 +02:00 |
|
|
|
788b6cfe49
|
Fixed Huckel guess
|
2017-09-13 10:04:35 +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 |
|
|
|
f5f5c13264
|
fixed travis
|
2017-08-15 18:40:28 +02:00 |
|
|
|
631ef5b54c
|
Fixed GPI2
|
2017-08-15 17:56:23 +02:00 |
|
|
|
f3ceac1fd9
|
Working on GPI2
|
2017-07-22 13:33:28 +02:00 |
|
|
|
4845b14fdc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 12:50:48 +02:00 |
|
|
|
1b801590f3
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 12:50:15 +02:00 |
|
|
|
18f2145b3f
|
Added mpirun in OCaml
|
2017-07-22 12:50:11 +02:00 |
|
|
|
872ce460ab
|
Added support for GPI2
|
2017-07-21 03:34:07 +02:00 |
|
|
|
e77c7a5244
|
Increase precision in MOs for qmcpack
|
2017-07-19 23:35:00 +00:00 |
|
|
|
a5d16ebe29
|
Fixed OCaml
|
2017-07-18 15:07:23 +02:00 |
|
|
|
7bb54e2a43
|
Working on MPI
|
2017-07-17 23:33:42 +02:00 |
|
Anthony Scemama
|
cdd3d360c7
|
QMCPACK (#210)
* Removed qmcpack
* Solved bug for large calculations
* Fixed QMCPACK interface
|
2017-07-15 18:09:56 +02:00 |
|
|
|
23ab125883
|
Fixed QMCPACK interface
|
2017-07-15 18:06:20 +02:00 |
|
Thomas Applencourt
|
a8edfa0490
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 22:52:27 -05:00 |
|
Thomas Applencourt
|
68e9657a7a
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 22:47:55 -05:00 |
|
Thomas Applencourt
|
1a2e605d08
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 22:27:35 -05:00 |
|
Thomas Applencourt
|
8c341dde9e
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 20:09:13 -05:00 |
|
Thomas Applencourt
|
edcfa8be85
|
Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
|
2017-07-14 19:38:41 -05:00 |
|
Thomas Applencourt
|
727b79bcab
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 19:20:10 -05:00 |
|
|
|
5906cb5ac3
|
Fixed truncate_wf_spin
|
2017-07-14 19:31:57 +00:00 |
|
|
|
c46f4c5014
|
Fixed truncate
|
2017-07-14 14:15:34 +00:00 |
|
|
|
ca1cdbe79a
|
Fixed save_for_qmcpack
|
2017-07-14 14:13:01 +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 |
|
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 |
|
Thomas Applencourt
|
bc89110eaf
|
Merge pull request #207 from scemama/master
Bug fix in mmap
|
2017-07-12 13:39:45 -05:00 |
|
Thomas Applencourt
|
ed945404e8
|
Remove comment
|
2017-07-11 19:29:14 -05:00 |
|
Thomas Applencourt
|
83dc0420a0
|
Update EZFIO.cfg
|
2017-07-11 17:15:11 -05:00 |
|
|
|
3b99dd60aa
|
Added qmc_create_wf.irp.f
|
2017-07-05 12:58:12 +02:00 |
|
