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Commit Graph

931 Commits

Author SHA1 Message Date
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
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