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0f0bceb6c3
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GWH guess
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2023-06-26 15:37:05 +02:00 |
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d5a71707c8
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Improved parallel integrals
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2023-06-17 02:07:35 +02:00 |
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01ef77bd8c
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Improved parallel efficiency
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2023-06-17 01:06:39 +02:00 |
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39cdbba97e
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Fixed Lazy
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2023-06-17 00:32:39 +02:00 |
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3f0dbfc928
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Parallelized ERI with Domainslib
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2023-06-16 18:27:23 +02:00 |
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b4211b8d85
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Working on TREXIO basis
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2023-04-24 19:31:51 +02:00 |
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2e835550b7
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Added trexio write for nuclei
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2023-04-24 14:13:36 +02:00 |
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919a8cbdd5
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Changed streams to seq
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2023-04-24 13:05:01 +02:00 |
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3c77e8267d
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Fix leadz
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2023-04-20 10:55:32 +02:00 |
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ed374af81f
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--assume-depexts in README
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2023-02-24 17:16:39 +01:00 |
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9d3f1ef05a
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Modifs for M1
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2022-12-13 10:55:47 +01:00 |
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44e99fe252
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Fix for ocaml 4.14.0
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2022-12-12 18:16:17 +01:00 |
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9b5ca55bd8
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Fixed Tailcall
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2022-11-07 14:59:11 +01:00 |
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dbbebea8d0
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Merge lpqsv26:~/tmpdir/QuAcK/qcaml-tools/qcaml into dev
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2022-11-07 11:27:34 +01:00 |
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a692242b51
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Improved reading basis
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2022-11-07 11:24:20 +01:00 |
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5b22c9fabd
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Fix tailcall bug
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2021-11-09 14:57:19 +01:00 |
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98ca250ed3
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Summary
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2021-10-19 16:57:22 +02:00 |
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83f562aadf
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Added opam package definition
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2021-02-12 09:20:42 +01:00 |
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bdece8ea60
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Moving all MOs is not optimal
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2021-02-03 10:47:34 +01:00 |
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254e8b5dc8
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Pretty printer for localization
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2021-02-03 09:31:11 +01:00 |
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32c09e5d14
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Fixed localization
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2021-02-03 08:50:52 +01:00 |
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8e99b4a58c
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Fixed localization
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2021-02-01 16:35:58 +01:00 |
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0b6fe42e55
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Localization
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2021-01-30 19:07:59 +01:00 |
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8502befb65
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Update documentation
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2021-01-28 00:34:26 +01:00 |
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d0f61750da
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Add Gaussian.Atomic_shell_pair
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2021-01-20 23:55:34 +01:00 |
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d1a0145826
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Atomic shell pair couple org
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2021-01-07 09:21:06 +01:00 |
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934d3de77a
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Atomic shell in org
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2021-01-06 09:03:26 +01:00 |
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475635cf6c
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Better doc
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2021-01-04 23:52:36 +01:00 |
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d2b4928352
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Added gaussian basis
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2021-01-04 23:38:02 +01:00 |
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d28be0df9f
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Added basis org
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2021-01-04 09:19:35 +01:00 |
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f55454899a
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Added logo
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2021-01-01 18:52:29 +01:00 |
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5f3c514c79
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Improved documentation
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2021-01-01 18:35:37 +01:00 |
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fccf76180e
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Improved Makefile
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2021-01-01 18:07:06 +01:00 |
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2c02daf70c
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Added HTML documentation
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2021-01-01 17:06:41 +01:00 |
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08bd5303d9
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Added HTML documentation
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2021-01-01 17:05:25 +01:00 |
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73a5cf6ca2
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MP2 OK
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2021-01-01 16:39:33 +01:00 |
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28e6fda242
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Added frozen_core
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2021-01-01 12:52:50 +01:00 |
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92c23f042f
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Added simulation
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2021-01-01 11:52:08 +01:00 |
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f45423a9ba
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Added nuclei.org
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2020-12-29 18:16:16 +01:00 |
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a4582ffb67
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Zmatrix example
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2020-12-29 02:38:12 +01:00 |
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81fdc05a5c
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Added zmatrix
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2020-12-29 02:29:43 +01:00 |
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aa40a995b2
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Cleaned examples
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2020-12-29 01:19:48 +01:00 |
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f23fbe8006
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Install printers
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2020-12-29 00:42:45 +01:00 |
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56d151ea36
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Fixed Qcaml module
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2020-12-29 00:03:01 +01:00 |
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68d022987e
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Elements org
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2020-12-28 23:27:33 +01:00 |
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79f1b581f9
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Electrons org-mode
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2020-12-28 12:43:32 +01:00 |
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65d04a76f2
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Cleaned readme for auto-generation
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2020-12-28 12:23:39 +01:00 |
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ceca635621
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Added bin/tangle.sh
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2020-12-28 01:57:09 +01:00 |
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d2e7848de2
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Finished common in org-mode
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2020-12-28 01:24:15 +01:00 |
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36e7dbc7bd
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Shorter documentation
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2020-12-27 23:15:14 +01:00 |
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