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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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f95fee22bf
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Checking map_integrals.irp.f
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2014-10-27 12:40:30 +01:00 |
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f79d6dd622
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Optimized provides in if statements
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2014-10-15 15:19:34 +02:00 |
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f18f96e76e
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Integrals AO not recalcaulated if not necessary
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2014-10-10 14:59:03 +02:00 |
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1f17af5306
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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
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0a8ebcfbd3
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Test fock orb
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2014-10-04 09:28:35 +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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444c45a06b
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Forgot file
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2014-10-01 21:00:57 +02:00 |
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3cc8fca451
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Fixed issue #12
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2014-09-29 20:36:48 +02:00 |
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609cc1b7a4
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Accelerated AO integrals
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2014-09-26 19:17:00 +02:00 |
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9485610d5d
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Vector aligned accelerates AO integrals
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2014-09-26 14:52:27 +02:00 |
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79457c87fb
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15% acceleration in AOs
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2014-09-26 14:35:39 +02:00 |
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1efb1c3687
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Gained another 21% on AO integrals
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2014-09-25 00:35:24 +02:00 |
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56df7257af
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35% acceleration of AO integrals
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2014-09-24 17:53:52 +02:00 |
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f99c4c16cf
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Small HF acceleration
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2014-09-22 23:41:19 +02:00 |
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466fb8eb50
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Safer thresholds in integrals
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2014-09-22 22:00:42 +02:00 |
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8842c1ff76
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Direct integral driven HF
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2014-09-22 21:02:10 +02:00 |
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636d6b2e0d
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Hartree-Fock is lightning fast
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2014-09-22 20:19:56 +02:00 |
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eb25d52e22
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Not working
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2014-09-20 23:45:18 +02:00 |
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3918134a4f
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Added Schrwartz screening
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2014-09-19 11:35:53 +02:00 |
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1316735589
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Added key -> i,j,k,l function in maps
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2014-09-19 11:32:45 +02:00 |
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Manu
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1229781220
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Bug in map_integrals.irp.d fixed
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2014-08-21 11:14:30 +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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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +02:00 |
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275fe6aca8
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test.irp.f is now checked
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2014-07-14 18:52:32 +02:00 |
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7fed44c5ad
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Started to introduce coarray Fortran in integrals
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2014-07-10 02:33:46 +02:00 |
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Manu
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762fbd41cc
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parameters.irp.f
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2014-07-09 22:44:42 +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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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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c4cfc0b3d6
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Corrected bitmask bug for Multi-reference
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2014-06-03 19:14:12 +02:00 |
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9af8b74f4a
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Add the possibility to abort cleanly a running Davidson or integrals
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2014-05-26 23:02:29 +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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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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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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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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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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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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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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