LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity
370 Commits 5 Branches 1 Tag 18 MiB
Commit Graph

370 Commits

Author SHA1 Message Date
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
Pierre-Francois Loos 875b53b7d0 evUGW 2020-09-24 22:50:56 +02:00
Pierre-Francois Loos a611ee7442 spin flip 2020-09-24 16:39:15 +02:00
Pierre-Francois Loos ff58cd17c6 UCIS 2020-09-24 14:39:37 +02:00
Pierre-Francois Loos 8910ead99f big cleaning 2020-09-24 11:56:06 +02:00
Pierre-Francois Loos 08f3567d20 sf-BSE 2020-09-23 22:48:54 +02:00
Pierre-Francois Loos 2b1b2096c4 graph sol for UGW 2020-09-23 14:23:40 +02:00
Pierre-Francois Loos ce10bbaf56 URPA 2020-09-23 09:46:44 +02:00
Pierre-Francois Loos 2b7f31a340 BSE and spin 2020-09-22 23:46:33 +02:00
Pierre-Francois Loos b8bf488a9a spin conserved and spin flip 2020-09-22 23:08:47 +02:00
Pierre-Francois Loos 8f5b1779de UBSE 2020-09-22 22:14:08 +02:00
Pierre-Francois Loos 2a6f83dbf9 UBSE 2020-09-22 22:13:51 +02:00
Pierre-Francois Loos 282cbcb517 UG0W0 OK 2020-09-22 15:32:26 +02:00
Pierre-Francois Loos 1d3e156838 UGW under progress 2020-09-21 23:04:26 +02:00
Pierre-Francois Loos 11949b84bc update UGW 2020-09-21 16:54:38 +02:00
Pierre-Francois Loos 26cec28a31 UMP2 2020-09-18 13:52:35 +02:00
Pierre-Francois Loos eb82dd2d67 fix homo and lumo 2020-09-15 11:18:24 +02:00
Pierre-Francois Loos 2142a13bda update eDFT 2020-09-15 10:40:51 +02:00
Clotilde Marut 65ca5214b6 occnum 2020-09-11 11:55:04 +02:00
Clotilde Marut dbb560f77a fixed the allocate problem for occnum 2020-08-04 12:30:52 +02:00