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2204bc4aba
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Corrected CAS-SD bug
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2015-04-02 11:40:16 +02:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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4e852bf9a5
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Fixed EZFIO.cfg
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2015-03-25 10:54:17 +01:00 |
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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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8ad5ab45fc
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Bug in irpf90 installation
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2015-01-19 16:37:29 +01:00 |
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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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32ce5e46d0
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make compiles everything
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2015-01-11 20:28:33 +01:00 |
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9fd9159f04
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Update scripts for irpf90 and ezfio
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2014-11-04 01:03:50 +01:00 |
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9bffc0883b
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Added molecule in ocaml
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2014-08-24 20:00:26 +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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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +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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b02cfe8dc3
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CISD OK
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2014-05-13 13:57:58 +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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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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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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65ffb4ad5f
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Setup testing environment
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2014-04-07 16:56:29 +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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ef42d6ebc4
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Simplified Makefiles
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2014-04-03 13:59:51 +02:00 |
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20ed8c923a
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Simplified Makefiles
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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
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2014-04-03 11:19:41 +02:00 |
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a89f032e15
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Added MOs and bitmasks
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2014-04-03 01:59:48 +02:00 |
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6c29d22aa2
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Added Utils, Electrons, Ezfio, Nuclei, include, AOs.
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2014-04-01 18:38:51 +02:00 |
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