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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
|
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
|
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
|
2014-05-24 03:29:35 +02:00 |
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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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80f863ef3a
|
Accelerated Davidson
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2014-05-17 14:20:55 +02:00 |
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59c37a79ff
|
Update documentation
|
2014-05-14 00:10:03 +02:00 |
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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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54d0f4161e
|
Corrected OpenMP bugs
|
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
|
Run tests in parallel using python multiprocessing pool
|
2014-04-07 21:15:01 +02:00 |
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c70e4591a9
|
Tests for integration
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2014-04-07 20:01:30 +02:00 |
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48c8616c29
|
Ezfio_files tested
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2014-04-07 17:36:19 +02:00 |
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65ffb4ad5f
|
Setup testing environment
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2014-04-07 16:56:29 +02:00 |
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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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950876f794
|
Removed wget requirement
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2014-04-07 15:45:19 +02:00 |
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346731bddc
|
Renamed test inputs
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2014-04-07 15:18:11 +02:00 |
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550547e54b
|
Added checked inputs for tests.
|
2014-04-07 00:39:18 +02:00 |
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796394d798
|
Bugs in unarchive EZFIO
|
2014-04-05 01:07:42 +02:00 |
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99b4de3939
|
Archive and unarchive EZFIO input files works
|
2014-04-04 01:34:33 +02:00 |
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f0cba523df
|
Auto insert HTTP links to other modules in the README.rst file.
|
2014-04-04 00:47:13 +02:00 |
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166df2ba8d
|
Auto-update README.rst
|
2014-04-04 00:41:43 +02:00 |
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c7768ba335
|
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
|
Added README.rst in all directories
|
2014-04-03 16:23:27 +02:00 |
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ef42d6ebc4
|
Simplified Makefiles
|
2014-04-03 13:59:51 +02:00 |
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20ed8c923a
|
Simplified Makefiles
|
2014-04-03 11:28:54 +02:00 |
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f9f3fac7ff
|
Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
|
2014-04-03 11:19:41 +02:00 |
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a89f032e15
|
Added MOs and bitmasks
|
2014-04-03 01:59:48 +02:00 |
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d649150543
|
Added scripts
|
2014-04-03 01:45:22 +02:00 |
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20e3488df7
|
Add scripts and .gitignore
|
2014-04-01 11:34:35 +02:00 |
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