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quantum_package
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1023 Commits

Author SHA1 Message Date
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
Anthony Scemama c09713b4b4 Minor changes 2017-10-16 15:06:24 +02:00
Anthony Scemama 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
Anthony Scemama 24c4dddc2f Aded densify_coefmatrix.irp.f 2017-10-09 15:29:58 +02:00
Anthony Scemama 06fc8cd8e1 Working on truncate_wf 2017-10-09 14:14:27 +02:00
Anthony Scemama e367abcd37 Merge branch 'master' of /export/home/garniron/quantum_package 2017-10-09 09:10:26 +02:00
Anthony Scemama 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
Anthony Scemama f8ee845825 Fixed Slater's Rules 2017-10-05 18:48:38 +02:00
Anthony Scemama 1c58249f53 Integrated in main program 2017-10-02 11:40:36 +02:00
Anthony Scemama 827e6933d4 Commit 2017-10-02 09:49:22 +02:00
Anthony Scemama 9772a2b7d8 Four idx almost as fast n 4 cores 2017-09-28 02:25:11 +02:00
Anthony Scemama 56609e4b3c Almost as fast 2017-09-28 01:10:44 +02:00
Anthony Scemama 6965ff1570 Symmetry OK 2017-09-27 23:13:44 +02:00
Anthony Scemama ccd4e67357 Symmetric transformation OK 2017-09-27 16:39:27 +02:00
Anthony Scemama 2ac2853f5c Four index 2017-09-26 15:17:45 +02:00
Anthony Scemama 9e791e52d2 read_integrals 2017-09-26 14:54:18 +02:00
Anthony Scemama 2f82cb4ad7 Merge branch 'feature/4idx' of lpqlx139:~/quantum_package 2017-09-26 09:25:41 +02:00
Anthony Scemama 42c7cf31b7 Optimized DGEMM 2017-09-25 23:45:37 +02:00
Anthony Scemama 63af3aa6a2 OpenMP 2017-09-25 22:34:56 +02:00
Anthony Scemama 987fc65984 Introduced DGEMM 2017-09-25 21:44:04 +02:00
Anthony Scemama cb1227a9a9 OK 2017-09-25 20:23:50 +02:00
Anthony Scemama fe56560a9c Merge branch 'master' into feature/4idx 
Conflicts:
	.travis.yml
	src/AO_Basis/aos.irp.f
 2017-09-25 19:12:41 +02:00
Anthony Scemama 813d8d5e0f Merge branch 'master' of github.com:scemama/quantum_package 2017-09-25 18:14:36 +02:00
Anthony Scemama 6b6ca9e7b6 print_integrals_ao 2017-09-25 18:14:11 +02:00
Anthony Scemama b157f952fb Optimization in selection 2017-09-25 14:10:20 +02:00
Anthony Scemama f09bd45885 Optimization in selection 2017-09-25 13:23:26 +02:00
Anthony Scemama 52e458602d Added Phi_S and Natural transition MOs with thibaudetienne 2017-09-14 19:34:42 +02:00
Anthony Scemama f07790632d print 2017-09-14 17:20:42 +02:00
Anthony Scemama 07c7804658 Fixed itegral8 in CASSD 2017-09-14 17:16:33 +02:00
Anthony Scemama f42ffa7784 Fixed integral8 2017-09-14 12:43:18 +02:00
Anthony Scemama 1e40552708 Cleaning 2017-09-14 11:36:27 +02:00
Anthony Scemama 53bca8fc92 Fixed EZFIO.cfg 2017-09-13 17:37:54 +02:00
Anthony Scemama a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
Anthony Scemama 788b6cfe49 Fixed Huckel guess 2017-09-13 10:04:35 +02:00
Anthony Scemama eed7cc8c14 Fixed 2017-09-13 09:06:32 +02:00
Anthony Scemama 485ffb4bef ao_to_mo is broken 2017-09-12 01:57:45 +02:00
Anthony Scemama fa58b656f8 Fixed AOs to MOs 2017-09-11 23:48:52 +02:00
Anthony Scemama f5f5c13264 fixed travis 2017-08-15 18:40:28 +02:00
Anthony Scemama 631ef5b54c Fixed GPI2 2017-08-15 17:56:23 +02:00
Anthony Scemama f3ceac1fd9 Working on GPI2 2017-07-22 13:33:28 +02:00
Anthony Scemama 4845b14fdc Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 12:50:48 +02:00
Anthony Scemama 1b801590f3 Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 12:50:15 +02:00
Anthony Scemama 18f2145b3f Added mpirun in OCaml 2017-07-22 12:50:11 +02:00
Anthony Scemama 872ce460ab Added support for GPI2 2017-07-21 03:34:07 +02:00
Anthony Scemama e77c7a5244 Increase precision in MOs for qmcpack 2017-07-19 23:35:00 +00:00
Anthony Scemama a5d16ebe29 Fixed OCaml 2017-07-18 15:07:23 +02:00
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama 5906cb5ac3 Fixed truncate_wf_spin 2017-07-14 19:31:57 +00:00
Anthony Scemama c46f4c5014 Fixed truncate 2017-07-14 14:15:34 +00:00
Anthony Scemama ca1cdbe79a Fixed save_for_qmcpack 2017-07-14 14:13:01 +00:00
Anthony Scemama 85862811ad Truncation in QMC and 4-idx 2017-07-14 01:26:00 +00:00
Anthony Scemama 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
Anthony Scemama 3b99dd60aa Added qmc_create_wf.irp.f 2017-07-05 12:58:12 +02:00
Anthony Scemama fea4176820 save 2017-07-03 15:31:03 +02:00
Anthony Scemama 512c9dad07 Added fast e_curve_qmc.irp.f 2017-06-28 17:46:02 +02:00
Anthony Scemama 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
Anthony Scemama c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
Anthony Scemama 78741169d8 Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master 2017-06-26 19:59:37 +02:00
Anthony Scemama 45cafb9000 Removed do_pt2_end for do_pt2 2017-06-26 19:12:44 +02:00
Anthony Scemama 17dd70e86d Cleaning 2017-06-26 18:27:52 +02:00
Anthony Scemama 5f357ee68b Working on Slater dressing 2017-06-26 18:11:49 +02:00
Anthony Scemama 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
Anthony Scemama 7eb7e2134a Working on dressing 2017-06-20 19:26:14 +02:00
Anthony Scemama 1814e2f3e7 Merge branch 'master' of github.com:scemama/quantum_package 2017-06-19 09:43:01 +02:00
Anthony Scemama 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
Anthony Scemama bee9f60769 Fixed DIIS 2017-06-16 17:48:09 +02:00
Anthony Scemama 783c890dbe Fixed SCF 2017-06-16 15:59:23 +02:00
Anthony Scemama 7b55cfad05 Cusp dressing almost OK 2017-06-16 15:35:52 +02:00
Anthony Scemama b65846597a Fixed bugs in dressing 2017-06-12 16:31:34 +02:00
Anthony Scemama 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 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
Anthony Scemama 9242ca4584 read_integrals works 2017-06-08 11:19:35 +02:00
Anthony Scemama ed0336a85b SlaterDressed 2017-06-08 10:25:42 +02:00
Anthony Scemama ab626735de Valgrind OK with dsyevr 2017-06-07 23:31:41 +02:00
Anthony Scemama c23ca86017 Introduced DSYEVR 2017-06-07 23:05:00 +02:00
Anthony Scemama 5f9e60668c Fixing travis 2017-06-07 22:19:27 +02:00
Anthony Scemama df92bd52e4 Fixing travis 2017-06-07 21:56:46 +02:00
Anthony Scemama c49720fdae Trying to fix travis 2017-06-06 00:51:40 +02:00
Anthony Scemama b2e978c170 Trying to fox travis 2017-06-06 00:39:35 +02:00
Anthony Scemama d54d64ded8 Trying to fix travis 2017-06-06 00:26:47 +02:00
Anthony Scemama 7e1ada6338 Raised rcond in DIIS 2017-06-06 00:15:01 +02:00
Anthony Scemama 94828d8fb8 Removed dsyevd 2017-06-03 01:23:59 +02:00
Anthony Scemama 2ce0e5d490 Fixed Travis 2017-06-03 01:14:20 +02:00
Anthony Scemama 7bd75d687b Safer dsyevd 2017-06-03 00:45:44 +02:00
Anthony Scemama badf770d2b Fixed travis 2017-06-03 00:21:42 +02:00
Anthony Scemama d27d69fbb8 Merge branch 'master' of github.com:scemama/quantum_package 2017-06-03 00:09:39 +02:00
Anthony Scemama f3ce7d3cfb Fine tuned SCF 2017-06-03 00:09:02 +02:00
Anthony Scemama de4ba1961f Finalized DIIS 2017-06-02 23:53:44 +02:00
Anthony Scemama 54b5e86608 Fixed for closed shells 2017-06-02 22:49:42 +02:00
Anthony Scemama d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou 2017-06-02 14:58:06 +02:00
Pierre-Francois Loos e15fbd2371 Almost working 2017-06-02 14:56:34 +02:00
Anthony Scemama bd14aac9bf (T) 2017-06-02 01:15:29 +02:00
Anthony Scemama 673747d530 Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
Anthony Scemama 840fe12c9d Fixed JM-MRPT2 2017-05-31 19:03:49 +02:00
Anthony Scemama 9c234b2d46 Minor changes in mp2 2017-05-31 02:34:54 +02:00
Anthony Scemama 0fdd35c934 Fixed MP2_wf 2017-05-31 02:03:29 +02:00
Anthony Scemama 1032e132a3 Fixed CASSD 2017-05-31 01:23:38 +02:00
Anthony Scemama 4b0021d47f Fixed CASSD 2017-05-31 01:12:06 +02:00
Anthony Scemama a766aae544 Integer 8 2017-05-30 14:32:27 +02:00
Anthony Scemama b2a5d497a0 Cleaning in PT2 stoch 2017-05-30 14:31:41 +02:00
scemama 7cd0804147 Fixed 2017-05-27 23:31:05 +02:00
Anthony Scemama 00d0e39193 Fixed CAS_SD parallel 2017-05-24 17:28:50 +02:00
Anthony Scemama 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
Anthony Scemama 2fd46841ae Fixed selection CASSD slave 2017-05-23 19:30:51 +02:00
Anthony Scemama 0de5cafcc0 Fixed selection 2017-05-19 14:38:48 +02:00
Anthony Scemama c518bcff0e phasemask is integer*4 2017-05-19 14:21:21 +02:00
Anthony Scemama 0ae7dfc224 Accelerated OCaml Psi messages 2017-05-18 18:53:55 +02:00
Anthony Scemama e8f35b59d4 Reduced memory (phasemask) 2017-05-18 17:54:37 +02:00
Anthony Scemama ce623221cd Reduced stask size 2017-05-18 15:05:36 +02:00
Anthony Scemama 625decb5ed Set HWM to 1 in ZMQ 2017-05-18 14:11:22 +02:00
Anthony Scemama 5e920a33d1 Reduced memory 2017-05-18 11:35:01 +02:00
Anthony Scemama be8c3b3c4c Fixed davidson slave 2017-05-17 22:49:15 +02:00
Anthony Scemama be733d8f12 Fixed Davdison slave 2017-05-17 09:23:16 +02:00
Anthony Scemama e1dbd6795d Fixed for new IRPF90 2017-05-16 16:58:24 +02:00
Anthony Scemama 05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
Anthony Scemama 767074ab95 Added runtime checks 2017-05-16 09:17:16 +02:00
Anthony Scemama 1c3d8f6a09 Fixed bug in u0Hu0 2017-05-15 12:33:41 +02:00
Anthony Scemama bdd1985ded Commented out sqrt(N) algorithm 2017-05-11 17:28:27 +02:00
Anthony Scemama 7801c57de9 Fixed bug in selection 2017-05-11 10:56:33 +02:00
Anthony Scemama 2a6b86d0ac Fixes previous commit 2017-05-10 22:11:42 +02:00
Anthony Scemama a08d0ad220 Debug in push/pull 2017-05-10 22:09:53 +02:00
Anthony Scemama 7716ed24d1 Memory leak 2017-05-10 21:50:25 +02:00
Anthony Scemama 60c4bac5ce Fixed segfault 2017-05-10 21:33:53 +02:00
Anthony Scemama b3e3e926a5 Fixed 2017-05-10 20:56:47 +02:00
Anthony Scemama e1b090b76b Fixed selection 2017-05-10 20:42:14 +02:00