Manu
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a282c8d4ae
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Wall_0
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2014-07-16 14:03:05 +02:00 |
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Manu
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a3f1fce4aa
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selectors_max fixed
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2014-06-27 10:36:40 +02:00 |
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c95e93b0c5
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Added qpackage run command
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2014-06-27 01:27:09 +02:00 |
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a8e0869151
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Added qpackage run command
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2014-06-27 01:26:46 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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0fb0b9e2ec
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Put do_mono/diexcitations in generate_h_apply.py
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2014-06-20 15:23:04 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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103a3d92f4
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Acceleration for single ref methods
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2014-06-06 16:19:14 +02:00 |
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7e0b254c48
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Introduced ib_jb pairs in H_apply
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2014-06-06 14:51:00 +02:00 |
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c91e1749f2
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Accelerated selection
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2014-06-02 21:43:55 +02:00 |
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79ad24bee4
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Accelerated openmp
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2014-06-02 18:49:34 +02:00 |
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a67225a1a3
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Accelerated det_connections
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2014-06-02 18:21:17 +02:00 |
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dc3d433d30
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Even better selection
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2014-06-02 16:42:33 +02:00 |
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a451a89e5a
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Accelerated selection using dichotomy
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2014-06-02 15:18:45 +02:00 |
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60faffaae5
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Prints in selection
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2014-05-31 01:18:02 +02:00 |
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Manu
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868ef807bd
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CISD_SC2 ok, CISD_SC2_selected ok
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2014-05-30 18:07:04 +02:00 |
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ab799d5acb
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Multistate corrected
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2014-05-29 03:40:06 +02:00 |
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1ba8f49949
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Corrected bugs
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2014-05-28 23:12:00 +02:00 |
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9897ba6c19
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CISD selection + MP2 clean
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2014-05-27 17:30:44 +02:00 |
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d8350efb49
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Davidson convergence criteria
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2014-05-27 00:19:03 +02:00 |
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37a639c62c
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Cleaned selection.
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2014-05-26 13:09:32 +02:00 |
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583e8859d0
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CISD is cleaned. Perturbation/selection is broken
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2014-05-25 01:18:41 +02:00 |
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741cd36db2
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
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2014-05-24 03:29:35 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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a345c0ce31
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Dangerous commit
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2014-05-21 16:37:54 +02:00 |
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80f863ef3a
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Accelerated Davidson
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2014-05-17 14:20:55 +02:00 |
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59c37a79ff
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Update documentation
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2014-05-14 00:10:03 +02:00 |
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3e7c65d858
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Updated documentation
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2014-05-14 00:01:31 +02:00 |
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b02cfe8dc3
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CISD OK
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2014-05-13 13:57:58 +02:00 |
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54d0f4161e
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Corrected OpenMP bugs
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2014-04-26 01:18:26 +02:00 |
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0764aa259d
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Added Mono Integrals. Works in openMP
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2014-04-16 22:16:32 +02:00 |
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74c2658546
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Run tests in parallel using python multiprocessing pool
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2014-04-07 21:15:01 +02:00 |
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c70e4591a9
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Tests for integration
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2014-04-07 20:01:30 +02:00 |
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48c8616c29
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Ezfio_files tested
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2014-04-07 17:36:19 +02:00 |
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65ffb4ad5f
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Setup testing environment
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2014-04-07 16:56:29 +02:00 |
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1e5c09f75a
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Fetch input MD5 files from the web into cache directory
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2014-04-07 15:57:57 +02:00 |
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950876f794
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Removed wget requirement
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2014-04-07 15:45:19 +02:00 |
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346731bddc
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Renamed test inputs
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2014-04-07 15:18:11 +02:00 |
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550547e54b
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Added checked inputs for tests.
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2014-04-07 00:39:18 +02:00 |
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796394d798
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Bugs in unarchive EZFIO
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2014-04-05 01:07:42 +02:00 |
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99b4de3939
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Archive and unarchive EZFIO input files works
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2014-04-04 01:34:33 +02:00 |
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f0cba523df
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Auto insert HTTP links to other modules in the README.rst file.
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2014-04-04 00:47:13 +02:00 |
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166df2ba8d
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Auto-update README.rst
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2014-04-04 00:41:43 +02:00 |
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c7768ba335
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Added MD5 archive script for test input files
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2014-04-03 17:43:50 +02:00 |
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01aae7bf4d
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Added README.rst in all directories
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2014-04-03 16:23:27 +02:00 |
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ef42d6ebc4
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Simplified Makefiles
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2014-04-03 13:59:51 +02:00 |
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20ed8c923a
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Simplified Makefiles
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2014-04-03 11:28:54 +02:00 |
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f9f3fac7ff
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Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
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2014-04-03 11:19:41 +02:00 |
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a89f032e15
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Added MOs and bitmasks
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2014-04-03 01:59:48 +02:00 |
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d649150543
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Added scripts
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2014-04-03 01:45:22 +02:00 |
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20e3488df7
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Add scripts and .gitignore
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2014-04-01 11:34:35 +02:00 |
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