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
fea4176820
save
2017-07-03 15:31:03 +02:00
512c9dad07
Added fast e_curve_qmc.irp.f
2017-06-28 17:46:02 +02:00
4e894dc393
Removed align
2017-06-27 20:41:54 +02:00
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
78741169d8
Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
2017-06-26 19:59:37 +02:00
45cafb9000
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
17dd70e86d
Cleaning
2017-06-26 18:27:52 +02:00
5f357ee68b
Working on Slater dressing
2017-06-26 18:11:49 +02:00
ddcc1a5e51
Merge branch 'master' of github.com:LCPQ/quantum_package
2017-06-26 09:30:09 +02:00
Anthony Scemama
a59a6b002c
Create fci_zmq_pt2 for PR #203
2017-06-26 09:29:14 +02:00
7eb7e2134a
Working on dressing
2017-06-20 19:26:14 +02:00
1814e2f3e7
Merge branch 'master' of github.com:scemama/quantum_package
2017-06-19 09:43:01 +02:00
14158742bf
Review
2017-06-19 09:42:52 +02:00
Anthony Scemama
fb66363edd
Merge branch 'master' into master
2017-06-16 18:43:17 +02:00
bee9f60769
Fixed DIIS
2017-06-16 17:48:09 +02:00
783c890dbe
Fixed SCF
2017-06-16 15:59:23 +02:00
7b55cfad05
Cusp dressing almost OK
2017-06-16 15:35:52 +02:00
b65846597a
Fixed bugs in dressing
2017-06-12 16:31:34 +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
4cb4d5e416
Working on Slater dressing
2017-06-08 22:15:42 +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
Thomas Applencourt
d533eb50c1
Fix Read Integral ( #197 )
...
* Fix read_integrals
* Fix mo_mono_ints
2017-06-08 21:30:39 +02:00
9242ca4584
read_integrals works
2017-06-08 11:19:35 +02:00
ed0336a85b
SlaterDressed
2017-06-08 10:25:42 +02:00
ab626735de
Valgrind OK with dsyevr
2017-06-07 23:31:41 +02:00
c23ca86017
Introduced DSYEVR
2017-06-07 23:05:00 +02:00
5f9e60668c
Fixing travis
2017-06-07 22:19:27 +02:00
df92bd52e4
Fixing travis
2017-06-07 21:56:46 +02:00
c49720fdae
Trying to fix travis
2017-06-06 00:51:40 +02:00
b2e978c170
Trying to fox travis
2017-06-06 00:39:35 +02:00
d54d64ded8
Trying to fix travis
2017-06-06 00:26:47 +02:00
7e1ada6338
Raised rcond in DIIS
2017-06-06 00:15:01 +02:00
94828d8fb8
Removed dsyevd
2017-06-03 01:23:59 +02:00
2ce0e5d490
Fixed Travis
2017-06-03 01:14:20 +02:00
7bd75d687b
Safer dsyevd
2017-06-03 00:45:44 +02:00
badf770d2b
Fixed travis
2017-06-03 00:21:42 +02:00
d27d69fbb8
Merge branch 'master' of github.com:scemama/quantum_package
2017-06-03 00:09:39 +02:00
f3ce7d3cfb
Fine tuned SCF
2017-06-03 00:09:02 +02:00
de4ba1961f
Finalized DIIS
2017-06-02 23:53:44 +02:00
54b5e86608
Fixed for closed shells
2017-06-02 22:49:42 +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
bd14aac9bf
(T)
2017-06-02 01:15:29 +02:00
673747d530
Changed Primitive.ml into GaussianPrimitive.ml
2017-05-31 23:47:18 +02:00
840fe12c9d
Fixed JM-MRPT2
2017-05-31 19:03:49 +02:00
9c234b2d46
Minor changes in mp2
2017-05-31 02:34:54 +02:00
0fdd35c934
Fixed MP2_wf
2017-05-31 02:03:29 +02:00
1032e132a3
Fixed CASSD
2017-05-31 01:23:38 +02:00
4b0021d47f
Fixed CASSD
2017-05-31 01:12:06 +02:00
a766aae544
Integer 8
2017-05-30 14:32:27 +02:00
b2a5d497a0
Cleaning in PT2 stoch
2017-05-30 14:31:41 +02:00
scemama
7cd0804147
Fixed
2017-05-27 23:31:05 +02:00
00d0e39193
Fixed CAS_SD parallel
2017-05-24 17:28:50 +02:00
20e7a23ef7
Fixed pseudos
2017-05-24 15:24:51 +02:00
scemama
70d52c126a
Larges messages for 100M
2017-05-24 15:24:20 +02:00
scemama
f80807b163
Use recv8 and snd8 in ZMQ for large wf
2017-05-24 00:06:31 +02:00
2fd46841ae
Fixed selection CASSD slave
2017-05-23 19:30:51 +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
0ae7dfc224
Accelerated OCaml Psi messages
2017-05-18 18:53:55 +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
e1dbd6795d
Fixed for new IRPF90
2017-05-16 16:58:24 +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
a1367c13bc
Merge branch 'LCPQ-master'
2017-05-10 01:35:03 +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
cbafcb5f55
Restored PUSH/PULL
2017-05-09 21:34:01 +02:00
92832b8ed6
Fixed pt2 stoch
2017-05-09 21:21:16 +02:00
04e1a90c6a
PT2 stoch fixed, new algo teeth
2017-05-09 19:17:07 +02:00
3897f1f154
Fixed PT2 stoch
2017-05-09 17:55:15 +02:00
016402350f
Print seconds in PT2 stoch
2017-05-09 15:45:13 +02:00
TApplencourt
7a455d8fd6
Add plugings to read the Molecular integrals
2017-05-08 16:38:51 +00:00
4cfe1cbefc
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 16:11:24 +02:00
172d38a04e
Using 50 comb teeth in pt2 stoch
2017-05-05 16:11:11 +02:00
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
78fe5aeda6
Reduced deterministic set in pt2 stoch
2017-05-05 15:24:04 +02:00
49b413f486
Fixed PT2 stoch
2017-05-05 15:08:51 +02:00
8171f921df
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 11:33:01 +02:00
4a043229b7
Killed sort bottleneck in selection
2017-05-05 11:32:17 +02:00
