LCPQ
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QCaml
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582 Commits

Author SHA1 Message Date
Anthony Scemama ff872e9479 Slower 2023-06-28 16:22:56 +02:00
Anthony Scemama ca727440db Removing org-mode source 2023-06-28 13:51:12 +02:00
Anthony Scemama 0f0bceb6c3 GWH guess 2023-06-26 15:37:05 +02:00
Anthony Scemama d5a71707c8 Improved parallel integrals 2023-06-17 02:07:35 +02:00
Anthony Scemama 01ef77bd8c Improved parallel efficiency 2023-06-17 01:06:39 +02:00
Anthony Scemama 39cdbba97e Fixed Lazy 2023-06-17 00:32:39 +02:00
Anthony Scemama 3f0dbfc928 Parallelized ERI with Domainslib 2023-06-16 18:27:23 +02:00
Anthony Scemama b4211b8d85 Working on TREXIO basis 2023-04-24 19:31:51 +02:00
Anthony Scemama 2e835550b7 Added trexio write for nuclei 2023-04-24 14:13:36 +02:00
Anthony Scemama 919a8cbdd5 Changed streams to seq 2023-04-24 13:05:01 +02:00
Anthony Scemama 3c77e8267d Fix leadz 2023-04-20 10:55:32 +02:00
Anthony Scemama ed374af81f --assume-depexts in README 2023-02-24 17:16:39 +01:00
Anthony Scemama 9d3f1ef05a Modifs for M1 2022-12-13 10:55:47 +01:00
Anthony Scemama 44e99fe252 Fix for ocaml 4.14.0 2022-12-12 18:16:17 +01:00
Anthony Scemama 9b5ca55bd8 Fixed Tailcall 2022-11-07 14:59:11 +01:00
Anthony Scemama dbbebea8d0 Merge lpqsv26:~/tmpdir/QuAcK/qcaml-tools/qcaml into dev 2022-11-07 11:27:34 +01:00
Anthony Scemama a692242b51 Improved reading basis 2022-11-07 11:24:20 +01:00
Anthony Scemama 5b22c9fabd Fix tailcall bug 2021-11-09 14:57:19 +01:00
Anthony Scemama 98ca250ed3 Summary 2021-10-19 16:57:22 +02:00
Anthony Scemama 83f562aadf Added opam package definition 2021-02-12 09:20:42 +01:00
Anthony Scemama bdece8ea60 Moving all MOs is not optimal 2021-02-03 10:47:34 +01:00
Anthony Scemama 254e8b5dc8 Pretty printer for localization 2021-02-03 09:31:11 +01:00
Anthony Scemama 32c09e5d14 Fixed localization 2021-02-03 08:50:52 +01:00
Anthony Scemama 8e99b4a58c Fixed localization 2021-02-01 16:35:58 +01:00
Anthony Scemama 0b6fe42e55 Localization 2021-01-30 19:07:59 +01:00
Anthony Scemama 8502befb65 Update documentation 2021-01-28 00:34:26 +01:00
Anthony Scemama d0f61750da Add Gaussian.Atomic_shell_pair 2021-01-20 23:55:34 +01:00
Anthony Scemama d1a0145826 Atomic shell pair couple org 2021-01-07 09:21:06 +01:00
Anthony Scemama 934d3de77a Atomic shell in org 2021-01-06 09:03:26 +01:00
Anthony Scemama 475635cf6c Better doc 2021-01-04 23:52:36 +01:00
Anthony Scemama d2b4928352 Added gaussian basis 2021-01-04 23:38:02 +01:00
Anthony Scemama d28be0df9f Added basis org 2021-01-04 09:19:35 +01:00
Anthony Scemama f55454899a Added logo 2021-01-01 18:52:29 +01:00
Anthony Scemama 5f3c514c79 Improved documentation 2021-01-01 18:35:37 +01:00
Anthony Scemama fccf76180e Improved Makefile 2021-01-01 18:07:06 +01:00
Anthony Scemama 2c02daf70c Added HTML documentation 2021-01-01 17:06:41 +01:00
Anthony Scemama 08bd5303d9 Added HTML documentation 2021-01-01 17:05:25 +01:00
Anthony Scemama 73a5cf6ca2 MP2 OK 2021-01-01 16:39:33 +01:00
Anthony Scemama 28e6fda242 Added frozen_core 2021-01-01 12:52:50 +01:00
Anthony Scemama 92c23f042f Added simulation 2021-01-01 11:52:08 +01:00
Anthony Scemama f45423a9ba Added nuclei.org 2020-12-29 18:16:16 +01:00
Anthony Scemama a4582ffb67 Zmatrix example 2020-12-29 02:38:12 +01:00
Anthony Scemama 81fdc05a5c Added zmatrix 2020-12-29 02:29:43 +01:00
Anthony Scemama aa40a995b2 Cleaned examples 2020-12-29 01:19:48 +01:00
Anthony Scemama f23fbe8006 Install printers 2020-12-29 00:42:45 +01:00
Anthony Scemama 56d151ea36 Fixed Qcaml module 2020-12-29 00:03:01 +01:00
Anthony Scemama 68d022987e Elements org 2020-12-28 23:27:33 +01:00
Anthony Scemama 79f1b581f9 Electrons org-mode 2020-12-28 12:43:32 +01:00
Anthony Scemama 65d04a76f2 Cleaned readme for auto-generation 2020-12-28 12:23:39 +01:00
Anthony Scemama ceca635621 Added bin/tangle.sh 2020-12-28 01:57:09 +01:00