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85cf60bc97
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Do an H_core guess in Hartree-Fock is MOs don't exist
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2015-01-04 22:29:19 +01:00 |
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e3fff202b8
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Added MD5 key in AOs for check in MOs
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2014-12-26 00:17:34 +01:00 |
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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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0fb8c3b7ae
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xyz to ezfio works
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2014-09-18 17:01:43 +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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f3fc0fdb8a
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Natural orbitals implemented
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2014-06-20 18:35:26 +02:00 |
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62a5e15126
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/HF_density_matrix_ao.irp.f
src/Hartree_Fock/mo_SCF_iterations.irp.f
src/MOs/cholesky_mo.irp.f
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2014-06-19 22:42:49 +02:00 |
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89a7e3a644
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DIIS on the way...
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2014-06-19 17:58:45 +02:00 |
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42d8b4c404
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Improved Hartree-Fock
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2014-06-12 22:08:53 +02:00 |
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3beea8d230
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Added mo_occ and mo_density_matrix providers
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2014-06-12 16:37:22 +02:00 |
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ba3caadcc2
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Added Cholesky MO routine
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2014-06-12 16:20:07 +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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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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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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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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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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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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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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