LCPQ
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quack
mirror of https://github.com/pfloos/quack
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Code Releases Activity
422 Commits 5 Branches 1 Tag 18 MiB
Commit Graph

422 Commits

Author SHA1 Message Date
Anthony Scemama 1b0f8b280e Typo 2021-10-13 09:50:18 +02:00
Pierre-Francois Loos 724284fe0c FB 2021-01-05 16:29:25 +01:00
Pierre-Francois Loos e793ceaeca BCCD start 2021-01-05 15:51:52 +01:00
Pierre-Francois Loos e0a28f71bd print qsUGW 2020-12-10 09:19:58 +01:00
Pierre-Francois Loos 469475ef5f DCD 2020-12-04 13:26:08 +01:00
Pierre-Francois Loos 5b4dd9982c fix bug in pCC 2020-11-05 15:51:33 +01:00
Pierre-Francois Loos fedc3a5d23 removing GM correlation energy in qsGW 2020-11-04 15:25:53 +01:00
Pierre-Francois Loos 64f02d427a debug GM correlation energy 2020-11-04 14:49:45 +01:00
Pierre-Francois Loos f44ab1eadb debug GM correlation energy 2020-11-04 14:47:45 +01:00
Pierre-Francois Loos 6061f1b507 clean up print GW 2020-11-03 22:07:16 +01:00
Pierre-Francois Loos 5df03b58ac bug fix in qsUGW 2020-11-03 21:47:57 +01:00
Pierre-Francois Loos fc4a062326 mix guess for UHF 2020-10-27 17:23:48 +01:00
Pierre-Francois Loos 89cb52a306 clean print in HF 2020-10-27 12:32:05 +01:00
Pierre-Francois Loos ff5b9e4e09 clean up basis sets 2020-10-26 14:52:11 +01:00
Pierre-Francois Loos e26c052a17 print qsUGW 2020-10-21 20:53:36 +02:00
Pierre-Francois Loos d6723f332d qsUGW works 2020-10-21 12:59:02 +02:00
Pierre-Francois Loos b75798078b qsUGW works 2020-10-21 12:58:37 +02:00
Pierre-Francois Loos 78927741d7 Merge branch 'master' of github.com:pfloos/quack 2020-10-21 12:09:27 +02:00
Pierre-Francois Loos 2e6662056c working on qsUGW 2020-10-21 12:09:18 +02:00
Anthony Scemama b29fbce29d Synchronized with QCaml 2020-10-19 18:43:08 +02:00
Pierre-Francois Loos efaf67b649 FC for CCD 2020-10-19 14:20:35 +02:00
Pierre-Francois Loos a5cf80f709 FC for MP3 2020-10-19 13:57:56 +02:00
Pierre-Francois Loos bf7cc8dada clean up 2020-10-14 23:31:14 +02:00
Anthony Scemama 5cb83a6bbb Mac+Linux automatic selection 2020-10-14 17:20:57 +02:00
Anthony Scemama 546ccd7833 Fix 2020-10-14 17:15:07 +02:00
Anthony Scemama 24bd5c0de9 Error message fixed 2020-10-14 17:13:13 +02:00
Anthony Scemama 3d4383d2b3 Linux 2020-10-14 17:09:07 +02:00
Pierre-Francois Loos 7af5a35157 bug in makefile debug 2020-10-14 16:02:09 +02:00
Pierre-Francois Loos 96254cd22d remove examples dir 2020-10-14 15:07:35 +02:00
Pierre-Francois Loos bad6a5a51f merge eDFT in QuAcK 2020-10-14 09:44:03 +02:00
Pierre-Francois Loos cb2f4bc24b remove old dft grid 2020-10-14 09:27:42 +02:00
Pierre-Francois Loos 60c55aa94a dfac 2020-10-14 08:41:01 +02:00
Pierre-Francois Loos a65817ce3f fix make_ninja 2020-10-14 08:31:37 +02:00
Pierre-Francois Loos 5b62486bf7 fix ninja 2020-10-14 08:22:48 +02:00
Pierre-Francois Loos 1b93413299 dfac 2020-10-13 21:22:56 +02:00
Pierre-Francois Loos 7562686ea3 mol 2020-10-13 21:10:49 +02:00
Pierre-Francois Loos 92ba237c47 rm xcinfo 2020-10-13 20:59:41 +02:00
Pierre-Francois Loos a415a301d4 int directory 2020-10-13 20:59:03 +02:00
Pierre-Francois Loos e05ac0a1e8 makefile 2020-10-13 13:49:04 +02:00
Pierre-Francois Loos 77fde3560c makefile 2020-10-13 13:47:13 +02:00
Pierre-Francois Loos a5bd9c218b ninja 2020-10-13 13:44:24 +02:00
Pierre-Francois Loos cd4f187c9b xyz files 2020-10-12 14:30:00 +02:00
Pierre-Francois Loos 2b95251386 install libxc 2020-10-12 14:25:30 +02:00
Pierre-Francois Loos 9707f6829f GoDuck qcaml 2020-10-12 13:06:41 +02:00
Pierre-Francois Loos c68ff7c18d Add multipole integrals in qcaml-tools 2020-10-12 09:00:18 +02:00
Anthony Scemama ba958ff550 Better CLI 2020-10-11 22:26:37 +02:00
Anthony Scemama ade70d4062 Finished quack_input 2020-10-11 21:54:30 +02:00
Anthony Scemama 3658c4d597 Added quack_integrals 2020-10-11 21:24:26 +02:00
Pierre-Francois Loos b3d89ac0f2 qcaml makefile 2020-10-10 11:36:02 +02:00
Anthony Scemama 530f85c7a8 QCaml basis set OK 2020-10-10 11:30:40 +02:00