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399a632bdd
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Add doc in dist, and text doc
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2021-04-21 12:44:03 +02:00 |
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e18655b147
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Added qmckl_electron
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2021-04-21 01:56:47 +02:00 |
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afd3f6ae7a
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Added test to set basis set parameters
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2021-04-18 15:10:55 +02:00 |
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33f33fcdf3
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Auto-generate interfaces
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2021-04-16 01:09:41 +02:00 |
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ff8330f8f9
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Include lib.org
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2021-04-09 11:26:04 +02:00 |
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aa8a1fd3b1
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Added AO struct
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2021-04-01 01:26:07 +02:00 |
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fac7e9d74f
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Easier context
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2021-03-30 14:51:23 +02:00 |
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a295cfe22e
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Compliant with CERT standard
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2021-03-29 01:17:33 +02:00 |
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b1f1843e01
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Fixed bug in polynomials
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2021-03-19 23:16:30 +01:00 |
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14c216a51a
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FIxed tests
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2021-03-19 00:16:18 +01:00 |
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8c7a1df382
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All tests fixed
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2021-03-19 00:10:35 +01:00 |
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1af0bf053f
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Memory checking
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2021-03-18 18:02:34 +01:00 |
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342c337677
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Separated org-mode files
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2021-03-09 01:16:23 +01:00 |
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6f2adf2921
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qmckl_memory
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2021-02-19 01:39:42 +01:00 |
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680a0880b4
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Added file names as properties
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2020-12-24 17:47:36 +01:00 |
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d2bab284ac
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Tilde
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2020-12-03 18:57:15 +01:00 |
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23a370bc47
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Merge branch 'main' of github.com:TREX-CoE/qmckl into main
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2020-11-14 18:30:07 +01:00 |
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6b797bd5d4
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Added AO basis in context. Tests to do
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2020-11-14 18:27:38 +01:00 |
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d50737687c
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Inline function in polynomials
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2020-11-07 16:38:32 +01:00 |
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3852dad53d
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Reordering of powers in polynomials
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2020-11-06 12:10:20 +01:00 |
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abbc12e160
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Transposed VGL in ao_polynomials
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2020-11-06 11:01:33 +01:00 |
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09a6402783
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Better org-mode for documentation
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2020-11-05 15:34:58 +01:00 |
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ccc1b835d1
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Simplify org-mode
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2020-11-05 15:27:25 +01:00 |
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e774a725b9
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Merging org files
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2020-11-05 12:57:39 +01:00 |
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2467214b3a
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Introduced Gaussian basis functions
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2020-11-05 00:46:19 +01:00 |
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00a051af49
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Added const attributes
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2020-10-31 19:07:57 +01:00 |
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8147ad22a7
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Optimizations in polynomials
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2020-10-28 19:28:27 +01:00 |
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abc0e6b5ab
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Optimized polynomials
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2020-10-27 17:35:49 +01:00 |
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a20394f636
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Indentation
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2020-10-26 19:36:25 +01:00 |
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d91cb765e3
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Tests in Fortran
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2020-10-26 19:33:31 +01:00 |
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8df6823f50
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Removed C interface from export
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2020-10-25 15:25:15 +01:00 |
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959d4d1110
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Added noexport
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2020-10-25 15:16:02 +01:00 |
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5e9e74f743
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Added polynomials
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2020-10-25 15:03:01 +01:00 |
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