QCaml

LCPQ/QCaml

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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-10 06:23:31 +01:00

52db618c2b Implemented read MOs from trexio dev Anthony Scemama 2024-09-13 18:22:45 +0200
c0754499a3 Added e_shift in ci Anthony Scemama 2024-09-11 17:02:51 +0200
a8ed512c93 FCI example Anthony Scemama 2024-09-10 16:58:28 +0200
2090aca15e Pretty printer for vectors Anthony Scemama 2024-09-06 15:55:04 +0200
51f216da90 Added string read of basis Anthony Scemama 2024-09-06 11:05:54 +0200
cf10825862 Fixing CI Anthony Scemama 2024-09-05 16:08:45 +0200
01cb05e5cd Mo.Basis.pp has the wrong type for a printing function. Anthony Scemama 2024-09-05 14:53:10 +0200
209cf324ee Update toplevel Anthony Scemama 2024-09-05 14:48:58 +0200
5f47e96962 Added CI Anthony Scemama 2024-07-30 12:55:42 +0200
a9c5fd16a9 Added determinant_space Anthony Scemama 2024-06-24 17:44:42 +0200
3694f8695c Added CI Anthony Scemama 2024-06-24 14:28:30 +0200
5c0b356b6c Removed org-mode Anthony Scemama 2024-06-20 15:38:37 +0200
7eba47e0a4 Cleaned localization Anthony Scemama 2024-02-28 11:17:20 +0100
50698ce0ff Remove org-mode in mp2 Anthony Scemama 2024-02-28 11:07:24 +0100
ac44492ffe Removed org-html-themes Anthony Scemama 2024-02-28 11:03:41 +0100
7e6ff1e8e7 Fix printers Anthony Scemama 2024-02-28 10:57:22 +0100
feebc5a0e8 Removing org-mode Anthony Scemama 2024-02-28 10:34:39 +0100
d6ef25d55a Removing org-mode Anthony Scemama 2024-01-26 11:24:56 +0100
744f2a0552 Removing org-mode Anthony Scemama 2024-01-17 14:24:28 +0100
e59d016ae7 Removing org-mode Anthony Scemama 2024-01-17 13:59:05 +0100
c4b022aeee Remove org-mode Anthony Scemama 2024-01-17 10:30:24 +0100
d53c0e6ea3 Added Landmark profiler Anthony Scemama 2023-06-30 12:22:26 +0200
ff872e9479 Slower smallarray Anthony Scemama 2023-06-28 16:22:56 +0200
ca727440db Removing org-mode source Anthony Scemama 2023-06-27 10:15:50 +0200
0f0bceb6c3 GWH guess Anthony Scemama 2023-06-26 15:31:35 +0200
d5a71707c8 Improved parallel integrals Anthony Scemama 2023-06-17 02:07:35 +0200
01ef77bd8c Improved parallel efficiency Anthony Scemama 2023-06-17 01:06:39 +0200
39cdbba97e Fixed Lazy Anthony Scemama 2023-06-17 00:32:39 +0200
3f0dbfc928 Parallelized ERI with Domainslib Anthony Scemama 2023-06-16 18:27:23 +0200
b4211b8d85 Working on TREXIO basis Anthony Scemama 2023-04-24 19:01:42 +0200
2e835550b7 Added trexio write for nuclei Anthony Scemama 2023-04-24 14:13:36 +0200
919a8cbdd5 Changed streams to seq Anthony Scemama 2023-04-24 13:05:01 +0200
3c77e8267d Fix leadz Anthony Scemama 2023-04-20 10:55:32 +0200
ed374af81f --assume-depexts in README Anthony Scemama 2023-02-24 17:16:39 +0100
9d3f1ef05a Modifs for M1 Anthony Scemama 2022-12-13 10:55:47 +0100
44e99fe252 Fix for ocaml 4.14.0 Anthony Scemama 2022-12-12 18:16:17 +0100
9b5ca55bd8 Fixed Tailcall Anthony Scemama 2022-11-07 14:59:11 +0100
dbbebea8d0 Merge lpqsv26:~/tmpdir/QuAcK/qcaml-tools/qcaml into dev Anthony Scemama 2022-11-07 11:27:34 +0100
a692242b51 Improved reading basis Anthony Scemama 2022-11-07 11:24:20 +0100
5b22c9fabd Fix tailcall bug Anthony Scemama 2021-11-09 14:57:19 +0100
98ca250ed3 Summary Anthony Scemama 2021-10-19 16:57:22 +0200
83f562aadf Added opam package definition Anthony Scemama 2021-02-12 09:20:42 +0100
bdece8ea60 Moving all MOs is not optimal Anthony Scemama 2021-02-03 10:47:34 +0100
254e8b5dc8 Pretty printer for localization Anthony Scemama 2021-02-03 09:23:20 +0100
32c09e5d14 Fixed localization Anthony Scemama 2021-02-03 08:50:52 +0100
8e99b4a58c Fixed localization Anthony Scemama 2021-02-01 16:35:58 +0100
0b6fe42e55 Localization Anthony Scemama 2021-01-30 19:07:59 +0100
8502befb65 Update documentation Anthony Scemama 2021-01-28 00:34:26 +0100
d0f61750da Add Gaussian.Atomic_shell_pair Anthony Scemama 2021-01-20 23:55:34 +0100
d1a0145826 Atomic shell pair couple org Anthony Scemama 2021-01-07 09:21:06 +0100
934d3de77a Atomic shell in org Anthony Scemama 2021-01-06 09:03:26 +0100
475635cf6c Better doc Anthony Scemama 2021-01-04 23:52:36 +0100
d2b4928352 Added gaussian basis Anthony Scemama 2021-01-04 23:15:27 +0100
d28be0df9f Added basis org Anthony Scemama 2021-01-04 09:19:35 +0100
f55454899a Added logo Anthony Scemama 2021-01-01 18:52:29 +0100
5f3c514c79 Improved documentation Anthony Scemama 2021-01-01 18:35:37 +0100
fccf76180e Improved Makefile Anthony Scemama 2021-01-01 18:07:06 +0100
5691b450ed Add .gitlab-ci.yml master Anthony Scemama 2021-01-01 16:19:08 +0000
2c02daf70c Added HTML documentation Anthony Scemama 2021-01-01 17:06:41 +0100
08bd5303d9 Added HTML documentation Anthony Scemama 2021-01-01 17:05:25 +0100
73a5cf6ca2 MP2 OK Anthony Scemama 2021-01-01 16:39:33 +0100
28e6fda242 Added frozen_core Anthony Scemama 2021-01-01 12:52:50 +0100
92c23f042f Added simulation Anthony Scemama 2021-01-01 11:46:11 +0100
f45423a9ba Added nuclei.org Anthony Scemama 2020-12-29 18:06:54 +0100
a4582ffb67 Zmatrix example Anthony Scemama 2020-12-29 02:38:12 +0100
81fdc05a5c Added zmatrix Anthony Scemama 2020-12-29 02:29:43 +0100
aa40a995b2 Cleaned examples Anthony Scemama 2020-12-29 01:08:37 +0100
f23fbe8006 Install printers Anthony Scemama 2020-12-29 00:39:12 +0100
56d151ea36 Fixed Qcaml module Anthony Scemama 2020-12-29 00:03:01 +0100
68d022987e Elements org Anthony Scemama 2020-12-28 23:27:33 +0100
79f1b581f9 Electrons org-mode Anthony Scemama 2020-12-28 12:43:32 +0100
65d04a76f2 Cleaned readme for auto-generation Anthony Scemama 2020-12-28 12:03:13 +0100
ceca635621 Added bin/tangle.sh Anthony Scemama 2020-12-28 01:55:03 +0100
d2e7848de2 Finished common in org-mode Anthony Scemama 2020-12-28 01:08:55 +0100
36e7dbc7bd Shorter documentation Anthony Scemama 2020-12-27 23:08:12 +0100
e7c9abd0d3 Put description after type Anthony Scemama 2020-12-27 17:38:04 +0100
c6b48bed35 Coordinate org Anthony Scemama 2020-12-27 17:23:47 +0100
8efb05beb9 Added constants.org Anthony Scemama 2020-12-27 16:55:53 +0100
0838da5bcc Added build_doc Anthony Scemama 2020-12-27 16:36:25 +0100
5244b2dba8 Command-line org Anthony Scemama 2020-12-27 15:46:11 +0100
b08079c09d Added Charge.org Anthony Scemama 2020-12-27 13:43:55 +0100
dfadaf14c1 permtutations -> permutations Anthony Scemama 2020-12-26 01:54:39 +0100
ebd753d48e Added org-mode files in common Anthony Scemama 2020-12-26 01:47:55 +0100
4146264c2e Added exponential of matrix Anthony Scemama 2020-12-17 19:52:09 +0100
3c27ec0c10 Added exponential of matrix Anthony Scemama 2020-12-17 12:55:11 +0100
b7add6b2b6 Added transpose Anthony Scemama 2020-12-16 12:03:20 +0100
51b1d0d002 Better tests Anthony Scemama 2020-12-07 14:12:35 +0100
59980ed51c Add MP2 Anthony Scemama 2020-12-07 13:52:56 +0100
74ae9acd1a Fixed Huckel guess Anthony Scemama 2020-10-26 13:35:06 +0100
2a7a586c92 Added a test for Hartree-Fock Anthony Scemama 2020-10-26 11:33:51 +0100
718d39924f Provided example Anthony Scemama 2020-10-19 18:33:02 +0200
a907572217 Merge branch 'dev' of gitlab.com:scemama/QCaml into dev Anthony Scemama 2020-10-18 01:58:36 +0200
04d9e14470 Added Hartree_Fock Anthony Scemama 2020-10-18 01:58:22 +0200
16adf48234 Introduced infix operators for Vector and Matrices Anthony Scemama 2020-10-17 19:02:37 +0200
c8ab27d4fe Merge branch 'dev' of https://gitlab.com/scemama/qcaml into dev Pierre-Francois Loos 2020-10-12 08:57:23 +0200
fa3a407253 Add Multipole.to_file Pierre-Francois Loos 2020-10-12 08:57:00 +0200
20a054719b Removed str Anthony Scemama 2020-10-11 22:43:12 +0200
62eacf4146 Renamed Gaussian_basis into Gaussian Anthony Scemama 2020-10-10 10:59:09 +0200
357bb0289a Exposing modules Anthony Scemama 2020-10-09 15:56:50 +0200
074cc40f80 Merge branch 'dev' of gitlab.com:scemama/QCaml into dev Anthony Scemama 2020-10-09 13:58:08 +0200

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