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12d6f6a568
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Added ocaml qp_run
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2014-10-10 00:26:49 +02:00 |
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0ee2a47d2e
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Improved qpackage command
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2014-10-08 23:06:47 +02:00 |
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9a439a25ac
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Added progress bar
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2014-10-02 01:06:13 +02:00 |
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Anthony Scemama
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9bce6b8a2e
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Added default for n_int in ocaml
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2014-09-17 11:49:00 +02:00 |
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cac713584d
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-09-10 15:01:26 +02:00 |
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b2e65031e6
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Acceleration : parallelism of PT2
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2014-09-05 23:55:03 +02:00 |
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9e34e22e62
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Cleaning scripts
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2014-09-02 16:22:00 +02:00 |
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96de00ea77
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Removed check_output in update_README.py
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2014-08-24 17:22:12 +02:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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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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|
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9897ba6c19
|
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
|
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
|
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
|
2014-05-24 03:29:35 +02:00 |
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|
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64a14b52e9
|
Selection and perturbation work. Introduced new tests.
|
2014-05-24 02:39:18 +02:00 |
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a345c0ce31
|
Dangerous commit
|
2014-05-21 16:37:54 +02:00 |
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|
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80f863ef3a
|
Accelerated Davidson
|
2014-05-17 14:20:55 +02:00 |
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|
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59c37a79ff
|
Update documentation
|
2014-05-14 00:10:03 +02:00 |
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|
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3e7c65d858
|
Updated documentation
|
2014-05-14 00:01:31 +02:00 |
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|
|
b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
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|
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54d0f4161e
|
Corrected OpenMP bugs
|
2014-04-26 01:18:26 +02:00 |
|
|
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0764aa259d
|
Added Mono Integrals. Works in openMP
|
2014-04-16 22:16:32 +02:00 |
|
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74c2658546
|
Run tests in parallel using python multiprocessing pool
|
2014-04-07 21:15:01 +02:00 |
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|
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c70e4591a9
|
Tests for integration
|
2014-04-07 20:01:30 +02:00 |
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48c8616c29
|
Ezfio_files tested
|
2014-04-07 17:36:19 +02:00 |
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|
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65ffb4ad5f
|
Setup testing environment
|
2014-04-07 16:56:29 +02:00 |
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|
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1e5c09f75a
|
Fetch input MD5 files from the web into cache directory
|
2014-04-07 15:57:57 +02:00 |
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|
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950876f794
|
Removed wget requirement
|
2014-04-07 15:45:19 +02:00 |
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|
|
346731bddc
|
Renamed test inputs
|
2014-04-07 15:18:11 +02:00 |
|
|
|
550547e54b
|
Added checked inputs for tests.
|
2014-04-07 00:39:18 +02:00 |
|
|
|
796394d798
|
Bugs in unarchive EZFIO
|
2014-04-05 01:07:42 +02:00 |
|
|
|
99b4de3939
|
Archive and unarchive EZFIO input files works
|
2014-04-04 01:34:33 +02:00 |
|
|
|
f0cba523df
|
Auto insert HTTP links to other modules in the README.rst file.
|
2014-04-04 00:47:13 +02:00 |
|
|
|
166df2ba8d
|
Auto-update README.rst
|
2014-04-04 00:41:43 +02:00 |
|
|
|
c7768ba335
|
Added MD5 archive script for test input files
|
2014-04-03 17:43:50 +02:00 |
|
|
|
01aae7bf4d
|
Added README.rst in all directories
|
2014-04-03 16:23:27 +02:00 |
|
|
|
ef42d6ebc4
|
Simplified Makefiles
|
2014-04-03 13:59:51 +02:00 |
|
|
|
20ed8c923a
|
Simplified Makefiles
|
2014-04-03 11:28:54 +02:00 |
|
|
|
f9f3fac7ff
|
Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
|
2014-04-03 11:19:41 +02:00 |
|
|
|
a89f032e15
|
Added MOs and bitmasks
|
2014-04-03 01:59:48 +02:00 |
|
|
|
d649150543
|
Added scripts
|
2014-04-03 01:45:22 +02:00 |
|
|
|
20e3488df7
|
Add scripts and .gitignore
|
2014-04-01 11:34:35 +02:00 |
|
