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

389 Commits

Author SHA1 Message Date
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
Pierre-Francois Loos 680f4cb0e2 debugging sf 2020-09-30 09:59:18 +02:00
Pierre-Francois Loos 11f0ded287 UBSE dynamic OK for spin-conserving transitions 2020-09-30 00:13:47 +02:00
Pierre-Francois Loos 30cc8afea8 IntPak in tgz 2020-09-30 00:11:45 +02:00
Pierre-Francois Loos 2a498658b3 major modification for makefiles 2020-09-30 00:10:57 +02:00
Pierre-Francois Loos 2ea01fd77e scaling N-centered 2020-09-29 11:47:18 +02:00
Clotilde Marut 9074a23700 fix conflict 2020-09-29 11:07:36 +02:00
Clotilde Marut a96719d0c2 scaling of N-centered 2020-09-29 09:43:01 +02:00
Pierre-Francois Loos c6769b0f1c dipole and f OK 2020-09-28 23:19:26 +02:00
Pierre-Francois Loos c78f891d3c dipole and f OK 2020-09-28 22:58:58 +02:00
Pierre-Francois Loos 28d85ed204 unrestricted f 2020-09-28 22:24:02 +02:00
Pierre-Francois Loos 0e9edb30d2 oscillator strength and dipole integrals 2020-09-28 21:25:25 +02:00
Pierre-Francois Loos 435d44391d clean up unrestricted code for one electron 2020-09-25 15:05:06 +02:00