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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
|
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
|
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
|
2014-05-14 00:01:31 +02:00 |
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b02cfe8dc3
|
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
|
2014-04-26 01:18:26 +02:00 |
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6a9ebb343b
|
Corrected bug in ROHF
|
2014-04-26 00:29:30 +02:00 |
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13d4bf8b0e
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Accelerated Hartree-Fock
|
2014-04-25 22:43:34 +02:00 |
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7db8b1eab0
|
Hartree-Fock without MO bielec map
|
2014-04-25 22:36:22 +02:00 |
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b9cfe96b17
|
Bug in diag_fock
|
2014-04-25 10:25:05 +02:00 |
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c03132b4f9
|
Minor changes in Hartree-Fock
|
2014-04-24 12:31:15 +02:00 |
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6ad651c46c
|
Added Hartree-Fock in MO basis
|
2014-04-23 22:10:36 +02:00 |
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42490c6e30
|
Documentation
|
2014-04-18 00:17:22 +02:00 |
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cd418ee484
|
Added Bi-electronic integrals module
|
2014-04-17 23:50:51 +02:00 |
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b4904d65df
|
Test in bitmasks
|
2014-04-17 15:10:26 +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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|
|
e1ed65a1a6
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Utils/README.rst
|
2014-04-15 10:45:05 +02:00 |
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726ee68187
|
MO SCF iterations
|
2014-04-15 10:44:22 +02:00 |
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2f3c451a4e
|
Updated input files with atom labels
|
2014-04-11 01:56:30 +02:00 |
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585eb90a77
|
rst format in output directory
|
2014-04-11 01:53:15 +02:00 |
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|
4a3e16a5ae
|
Added tests for AOs
|
2014-04-10 23:01:15 +02:00 |
|
|
|
bc5340a751
|
Added tests for Nuclei
|
2014-04-10 22:41:04 +02:00 |
|
|
|
65cef0f6e6
|
Documented MOs
|
2014-04-10 22:27:05 +02:00 |
|
|
|
fa9984c495
|
Documented MOs
|
2014-04-10 22:17:26 +02:00 |
|
|
|
b3cac81524
|
Documented AOs module
|
2014-04-10 22:07:04 +02:00 |
|
|
|
7ed4489fe1
|
Tests more general
|
2014-04-07 22:47:34 +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
|
2014-04-07 20:01:30 +02:00 |
|
|
|
48c8616c29
|
Ezfio_files tested
|
2014-04-07 17:36:19 +02:00 |
|
|
|
65ffb4ad5f
|
Setup testing environment
|
2014-04-07 16:56:29 +02:00 |
|
|
|
1e5c09f75a
|
Fetch input MD5 files from the web into cache directory
|
2014-04-07 15:57:57 +02:00 |
|
|
|
950876f794
|
Removed wget requirement
|
2014-04-07 15:45:19 +02:00 |
|
|
|
346731bddc
|
Renamed test inputs
|
2014-04-07 15:18:11 +02:00 |
|
|
|
de6af26a8b
|
Makefile in data/inputs corrected
|
2014-04-07 09:21:53 +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 |
|
|
|
c5ac0c5970
|
Changed README to rst
|
2014-04-03 09:19:24 +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 |
|
|
|
6c29d22aa2
|
Added Utils, Electrons, Ezfio, Nuclei, include, AOs.
|
2014-04-01 18:38:51 +02:00 |
|
|
|
0c2db61521
|
Added documentation and Makefile
|
2014-04-01 18:21:01 +02:00 |
|
