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

401 Commits

Author SHA1 Message Date
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
Pierre-Francois Loos 85fd543d1b clean up pCCD 2020-10-08 17:19:48 +02:00
Pierre-Francois Loos 1c50739c98 Add quack-input.ml 2020-10-08 11:52:49 +02:00
Pierre-Francois Loos 44e2b80a69 Setup QCaml 2020-10-08 10:12:14 +02:00
Pierre-Francois Loos 1abe13c86d Done with UACFDT 2020-10-07 22:51:30 +02:00
Pierre-Francois Loos efbe27068e unrestricted ACFDT 2020-10-07 18:26:24 +02:00
Pierre-Francois Loos 3a6142a70b bug fix in sf-BSE-dyn 2020-10-06 16:53:14 +02:00
Pierre-Francois Loos dbd15c2dae bug fix in sf-BSE-dyn 2020-10-06 16:15:47 +02:00
Pierre-Francois Loos 9212d69aa2 fix bug for zero electrons 2020-10-06 15:24:24 +02:00
Pierre-Francois Loos e203b3c711 clean up 2020-10-06 14:28:52 +02:00
Pierre-Francois Loos 27663d2146 clean up 2020-10-06 14:26:37 +02:00
Pierre-Francois Loos 3433e3f99e sf-BSE 2020-10-06 14:24:54 +02:00
Pierre-Francois Loos 73e6c58852 S^2 spin flip almost OK 2020-10-05 23:00:56 +02:00
Pierre-Francois Loos 3d2ca7529f spin flip for CIS and TDHF almost done 2020-10-05 16:58:19 +02:00
Pierre-Francois Loos 75ece830a6 clean up oscillator strength 2020-10-04 14:22:38 +02:00
Pierre-Francois Loos 8879a6c14e RPA -> LR 2020-10-04 13:58:55 +02:00
Pierre-Francois Loos 563aff8286 dipole UHF OK 2020-10-04 12:40:44 +02:00
Pierre-Francois Loos 5a3c224513 dipole RHF OK 2020-10-04 09:36:03 +02:00
Pierre-Francois Loos ac6b92d169 S^2 for ground state OK 2020-10-03 22:16:38 +02:00
Pierre-Francois Loos c15ea00351 CIS(D) sligntly faster 2020-10-02 13:42:21 +02:00
Pierre-Francois Loos 69a0b5193d slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +02:00
Pierre-Francois Loos ac66ae8ea2 corrected bug in spin flip 2020-09-30 15:02:48 +02:00