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f26785b829
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Fixing makefile
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2021-03-06 19:36:46 +01:00 |
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f03cff153e
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Fixed makefile
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2021-03-06 18:19:13 +01:00 |
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88f1f82230
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Updated doc generation
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2021-03-06 14:46:01 +01:00 |
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fd4a50ddee
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Update README.org
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2021-03-06 14:14:48 +01:00 |
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56f5d9d56d
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Error handling
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2021-03-05 03:45:30 +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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913b50099b
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HTML
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2020-12-03 18:59:25 +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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Anthony Scemama
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6dfa8692b3
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Update CSS
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2020-11-25 18:39:31 +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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03f46f7bb6
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Merge branch 'main' of github.com:TREX-CoE/qmckl into main
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2020-11-07 16:27:27 +01:00 |
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352679919e
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Fix GH workflow
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2020-11-07 16:11:34 +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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69fa53c877
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Modified script for colorized html
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2020-11-05 15:53:28 +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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7a5b5b096c
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Changed tabs into spaces
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2020-10-30 16:22:29 +01:00 |
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7df788b42a
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Add publication of documentation on gh-pages
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2020-10-29 00:20:20 +01:00 |
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3aaaabfad3
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Added transa/transb in distances
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2020-10-28 20:19:07 +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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1db7d327e7
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Syntax coloring in html
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2020-10-27 17:24:44 +01:00 |
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2cc816766f
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HTML Export file name
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2020-10-26 19:44:21 +01:00 |
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1a16defe35
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Precision in tests
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2020-10-26 19:41:07 +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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4c7b2213f4
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Distance test in Fortran
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2020-10-26 18:24:23 +01:00 |
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f0c9226393
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Allow tests in fortran
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2020-10-26 16:51:16 +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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9fde54922e
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Added make doc
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2020-10-22 01:24:14 +02:00 |
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Anthony Scemama
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3286145e66
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Update README.org
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2020-10-22 00:51:32 +02:00 |
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150518aef0
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Added f90 example file
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2020-10-22 00:50:07 +02:00 |
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5f5465eaf9
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Merge tests into single exe
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2020-10-21 19:50:18 +02:00 |
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c0a21d568a
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Simplify makefile
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2020-10-17 01:20:11 +02:00 |
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3377b056df
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Added tests to CI
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2020-10-17 01:14:57 +02:00 |
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fe3f30ebba
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Introduced munit for testing
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2020-10-17 01:10:54 +02:00 |
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722d6dd540
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Make test
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2020-10-17 00:28:49 +02:00 |
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456c6fc100
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Updated Makefile
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2020-10-17 00:00:57 +02:00 |
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97cfd4d2b5
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Added qmckl_malloc
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2020-10-16 23:59:14 +02:00 |
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ec7df80028
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Add tag to check if memory pointers are valid
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2020-10-16 23:38:35 +02:00 |
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87cfdc88d3
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updated tests, but tests fail
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2020-10-16 19:52:11 +02:00 |
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