e4dfaa20bd
Minor fix
2018-05-23 13:18:01 +02:00
Yann Garniron
3044e7e72a
removed limit to deterministic set size
2018-05-23 13:13:30 +02:00
72b0c84cb6
Merge branch 'master' into garniron-alpha_factory
2018-05-22 18:14:58 +02:00
e9047e3881
Merge branch 'master' into garniron-alpha_factory
2018-05-22 18:12:48 +02:00
2437bbfe97
MPI bug fixed
2018-05-22 17:09:12 +02:00
470ad73484
Fixed bug in MPI multistate
2018-05-18 23:12:19 +02:00
3d8a1460c9
L3 selection for excited states
2018-05-18 20:36:12 +02:00
Yann Garniron
9823fed7be
merged with master
2018-05-09 15:03:31 +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
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
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
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
1a0f36dfa5
init shiftedbk
2018-03-02 15:29:58 +01:00
Yann Garniron
5150497318
working but super slow mrcc_sto
2018-02-20 15:51:53 +01:00
187d7dc66f
Moved DavidsonDressed in plugins
2018-02-19 15:14:17 +01:00
572639e632
Renaming of modules
2018-02-09 17:19:23 +01:00
5f6349e7ac
Generalized Davdison for dressed methods
2018-02-08 17:48:47 +01:00
5d0dbb304a
Memo
2018-01-11 10:08:11 +01:00
9103c6cf52
Fixed multi-state
2018-01-10 18:55:08 +01:00
60ecb0006f
Fixed memory leak in 4idx
2017-12-12 15:28:27 +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
d98805b3e5
Added ZMQ 4idx
2017-12-05 18:54:10 +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
e4080ce676
Fixed CAS_SD
2017-11-28 18:20:26 +01:00
c476aa1159
MPI with I/O
2017-11-28 14:20:17 +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
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
3aeff1b2b1
Fixed MPI parallelism
2017-11-27 00:09:25 +01:00
d6ac6e6e73
Debugging
2017-11-26 11:15:58 +01:00
9a0654c17d
Error messages
2017-11-24 01:02:53 +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
e55a1565e8
MPI test is OK
2017-11-23 10:35:13 +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
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
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
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
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
b157f952fb
Optimization in selection
2017-09-25 14:10:20 +02:00
f09bd45885
Optimization in selection
2017-09-25 13:23:26 +02:00
f42ffa7784
Fixed integral8
2017-09-14 12:43:18 +02:00
e77c7a5244
Increase precision in MOs for qmcpack
2017-07-19 23:35:00 +00:00
Thomas Applencourt
83dc0420a0
Update EZFIO.cfg
2017-07-11 17:15:11 -05:00
madgal
113f0757ee
Added save iterations to Full_CI_ZMQ ( #203 )
...
* Added/Updated files to save iterations
Modified EZFIO.cfg to include iteratively saved data if the keyword of "full_ci_zmq/iterative" is set to true in the ezfio. The default is false.
Will save the number of total iterations in full_ci_zmq/n_iter
Saves the number of determinants in full_ci_zmq/n_det_iter
Saves the energy in full_ci_zmq/energy_iter.
Saves the energy_pt2 in full_ci_zmq/energybefore_pt2_iter
These results are the same as the output of the program at every iteration.
Modified fci_zmq.irp.f to include calls to fci_iterations.irp.f at each iteration (starting at N_det==1 and including the final call to do the final pt2 correction)
Created fci_iterations as a subroutine to save the number of determinants, energy, and energy+pt2 for every iteration and saves the results in the full_ci_zmq output directory.
* Updated files to include 3 save options
Updated "iterative" in EZFIO.cfg to be an integer that can take the values of 1 (Append), 2 (Overwrite), or 3 (Do not save).
Updated fci_iterations to be simpler and include the three options.
Also updated the output so that only N_det, energy, and pt2 are output. The user must manipulate from there.
* Delete fci_iterations.irp.f
The file was modified and moved to fci_iterations.f90
* Fixed the comments
* Rename fci_iterations to dump_fci_iterations_value
Changed name to be clear on purpose.
* Updated files for iterative saving
Renamed fci_iterations to dump_fci_iterations_value for clarity
In EZFIO.cfg changed keyword "iterative" to "iterative_save" for clarity
Update dump_fci_iterations_value with "iterative_save" keyword
Removed call to dump_fci_iterations on line 27 in fci_zmq
Updated fci_zmq with the name change for calls
* Delete fci_zmq.irp.f
* Delete fci_zmq_pt2.irp.f
* Delete EZFIO.cfg
* Get latest updates from master
* Added calls to dump_fci_iterations_value
* Readded dump_fci_iterations_value
* Updated EZFIO.cfg
2017-06-27 20:30:09 +02:00
c2cbe390e1
Fixed ddcc1a5
2017-06-26 20:59:59 +02:00
45cafb9000
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
Anthony Scemama
a59a6b002c
Create fci_zmq_pt2 for PR #203
2017-06-26 09:29:14 +02:00
df92bd52e4
Fixing travis
2017-06-07 21:56:46 +02:00
0fdd35c934
Fixed MP2_wf
2017-05-31 02:03:29 +02:00
b2a5d497a0
Cleaning in PT2 stoch
2017-05-30 14:31:41 +02:00
scemama
70d52c126a
Larges messages for 100M
2017-05-24 15:24:20 +02:00
0de5cafcc0
Fixed selection
2017-05-19 14:38:48 +02:00
c518bcff0e
phasemask is integer*4
2017-05-19 14:21:21 +02:00
e8f35b59d4
Reduced memory (phasemask)
2017-05-18 17:54:37 +02:00
ce623221cd
Reduced stask size
2017-05-18 15:05:36 +02:00
625decb5ed
Set HWM to 1 in ZMQ
2017-05-18 14:11:22 +02:00
5e920a33d1
Reduced memory
2017-05-18 11:35:01 +02:00
be8c3b3c4c
Fixed davidson slave
2017-05-17 22:49:15 +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
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
bdd1985ded
Commented out sqrt(N) algorithm
2017-05-11 17:28:27 +02:00
7801c57de9
Fixed bug in selection
2017-05-11 10:56:33 +02:00
2a6b86d0ac
Fixes previous commit
2017-05-10 22:11:42 +02:00
a08d0ad220
Debug in push/pull
2017-05-10 22:09:53 +02:00
7716ed24d1
Memory leak
2017-05-10 21:50:25 +02:00
60c4bac5ce
Fixed segfault
2017-05-10 21:33:53 +02:00
b3e3e926a5
Fixed
2017-05-10 20:56:47 +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
ed7aeac2f6
Cleaned PT2 stoch
2017-05-10 01:34:29 +02:00
500bf757e3
Introduced Abort Keyword
2017-05-10 00:04:34 +02:00
ff20894479
Simplified PT2 stoch
2017-05-09 23:26:27 +02:00
