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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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Manu
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1ffbeb6167
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add ASSUMPTION.rst
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2014-05-22 11:24:36 +02:00 |
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Manu
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006e0affd0
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added NEEDED_MODULES Makefile for the CIS_dressed
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2014-05-22 11:23:45 +02:00 |
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Manu
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8860deb8b8
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add Makefile.config.example
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2014-05-22 11:17:36 +02:00 |
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6b3c7c29b0
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-21 22:46:49 +02:00 |
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Manu
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9e16c5526a
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/README.rst
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2014-05-21 22:42:13 +02:00 |
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Manu
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14c43916ca
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Changes in /Hartree_Fock/README.srt
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2014-05-21 22:41:26 +02:00 |
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62811d792b
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Bug in Lowdin orthonormalization openMP
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2014-05-21 18:35:14 +02:00 |
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d09b56c60e
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-21 16:37:59 +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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Manu
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3b18250977
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CIS(DT) works
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2014-05-19 18:35:56 +02:00 |
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0ddfe658cc
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Perturbation OK. Need to add tests
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2014-05-18 22:46:38 +02:00 |
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Manu
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f55948890a
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merged
mend
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2014-05-17 16:22:22 +02:00 |
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Manu
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a346488c3a
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merged
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2014-05-17 16:20:51 +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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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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