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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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098a386411
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Merge lpqlx139:/home/scemama/quantum_package
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2014-05-16 23:49:25 +02:00 |
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c6d740bb89
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/BiInts/ao_bi_integrals.irp.f
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2014-05-16 23:48:47 +02:00 |
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a13266008b
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Details
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2014-05-16 23:48:25 +02:00 |
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13ee3531ee
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Acceleration of filter_connected and Davidson
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2014-05-16 09:42:28 +02:00 |
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df9efae335
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Accelerated Davidson
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2014-05-15 00:28:25 +02:00 |
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e1d2a79b3b
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Davidson multistates works in a very standard version
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2014-05-14 22:36:59 +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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6a9ebb343b
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Corrected bug in ROHF
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2014-04-26 00:29:30 +02:00 |
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13d4bf8b0e
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Accelerated Hartree-Fock
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2014-04-25 22:43:34 +02:00 |
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7db8b1eab0
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Hartree-Fock without MO bielec map
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2014-04-25 22:36:22 +02:00 |
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b9cfe96b17
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Bug in diag_fock
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2014-04-25 10:25:05 +02:00 |
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c03132b4f9
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Minor changes in Hartree-Fock
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2014-04-24 12:31:15 +02:00 |
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6ad651c46c
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Added Hartree-Fock in MO basis
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2014-04-23 22:10:36 +02:00 |
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42490c6e30
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Documentation
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2014-04-18 00:17:22 +02:00 |
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cd418ee484
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Added Bi-electronic integrals module
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2014-04-17 23:50:51 +02:00 |
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b4904d65df
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Test in bitmasks
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2014-04-17 15:10:26 +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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e1ed65a1a6
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Utils/README.rst
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2014-04-15 10:45:05 +02:00 |
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726ee68187
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MO SCF iterations
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2014-04-15 10:44:22 +02:00 |
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2f3c451a4e
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Updated input files with atom labels
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2014-04-11 01:56:30 +02:00 |
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585eb90a77
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rst format in output directory
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2014-04-11 01:53:15 +02:00 |
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4a3e16a5ae
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Added tests for AOs
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2014-04-10 23:01:15 +02:00 |
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bc5340a751
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Added tests for Nuclei
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2014-04-10 22:41:04 +02:00 |
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65cef0f6e6
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Documented MOs
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2014-04-10 22:27:05 +02:00 |
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fa9984c495
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Documented MOs
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2014-04-10 22:17:26 +02:00 |
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b3cac81524
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Documented AOs module
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2014-04-10 22:07:04 +02:00 |
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7ed4489fe1
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Tests more general
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2014-04-07 22:47:34 +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
|
Renamed test inputs
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2014-04-07 15:18:11 +02:00 |
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de6af26a8b
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Makefile in data/inputs corrected
|
2014-04-07 09:21:53 +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
|
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
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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
|
2014-04-03 13:59:51 +02:00 |
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20ed8c923a
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Simplified Makefiles
|
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
|
2014-04-03 11:19:41 +02:00 |
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c5ac0c5970
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Changed README to rst
|
2014-04-03 09:19:24 +02:00 |
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