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mirror of https://github.com/pfloos/quack synced 2024-06-16 10:15:29 +02:00
Commit Graph

385 Commits

Author SHA1 Message Date
a415a301d4 int directory 2020-10-13 20:59:03 +02:00
e05ac0a1e8 makefile 2020-10-13 13:49:04 +02:00
77fde3560c makefile 2020-10-13 13:47:13 +02:00
a5bd9c218b ninja 2020-10-13 13:44:24 +02:00
cd4f187c9b xyz files 2020-10-12 14:30:00 +02:00
2b95251386 install libxc 2020-10-12 14:25:30 +02:00
9707f6829f GoDuck qcaml 2020-10-12 13:06:41 +02:00
c68ff7c18d Add multipole integrals in qcaml-tools 2020-10-12 09:00:18 +02:00
ba958ff550 Better CLI 2020-10-11 22:26:37 +02:00
ade70d4062 Finished quack_input 2020-10-11 21:54:30 +02:00
3658c4d597 Added quack_integrals 2020-10-11 21:24:26 +02:00
b3d89ac0f2 qcaml makefile 2020-10-10 11:36:02 +02:00
530f85c7a8 QCaml basis set OK 2020-10-10 11:30:40 +02:00
85fd543d1b clean up pCCD 2020-10-08 17:19:48 +02:00
1c50739c98 Add quack-input.ml 2020-10-08 11:52:49 +02:00
44e2b80a69 Setup QCaml 2020-10-08 10:12:14 +02:00
1abe13c86d Done with UACFDT 2020-10-07 22:51:30 +02:00
efbe27068e unrestricted ACFDT 2020-10-07 18:26:24 +02:00
3a6142a70b bug fix in sf-BSE-dyn 2020-10-06 16:53:14 +02:00
dbd15c2dae bug fix in sf-BSE-dyn 2020-10-06 16:15:47 +02:00
9212d69aa2 fix bug for zero electrons 2020-10-06 15:24:24 +02:00
e203b3c711 clean up 2020-10-06 14:28:52 +02:00
27663d2146 clean up 2020-10-06 14:26:37 +02:00
3433e3f99e sf-BSE 2020-10-06 14:24:54 +02:00
73e6c58852 S^2 spin flip almost OK 2020-10-05 23:00:56 +02:00
3d2ca7529f spin flip for CIS and TDHF almost done 2020-10-05 16:58:19 +02:00
75ece830a6 clean up oscillator strength 2020-10-04 14:22:38 +02:00
8879a6c14e RPA -> LR 2020-10-04 13:58:55 +02:00
563aff8286 dipole UHF OK 2020-10-04 12:40:44 +02:00
5a3c224513 dipole RHF OK 2020-10-04 09:36:03 +02:00
ac6b92d169 S^2 for ground state OK 2020-10-03 22:16:38 +02:00
c15ea00351 CIS(D) sligntly faster 2020-10-02 13:42:21 +02:00
69a0b5193d slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +02:00
ac66ae8ea2 corrected bug in spin flip 2020-09-30 15:02:48 +02:00
680f4cb0e2 debugging sf 2020-09-30 09:59:18 +02:00
11f0ded287 UBSE dynamic OK for spin-conserving transitions 2020-09-30 00:13:47 +02:00
30cc8afea8 IntPak in tgz 2020-09-30 00:11:45 +02:00
2a498658b3 major modification for makefiles 2020-09-30 00:10:57 +02:00
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
c6769b0f1c dipole and f OK 2020-09-28 23:19:26 +02:00
c78f891d3c dipole and f OK 2020-09-28 22:58:58 +02:00
28d85ed204 unrestricted f 2020-09-28 22:24:02 +02:00
0e9edb30d2 oscillator strength and dipole integrals 2020-09-28 21:25:25 +02:00
435d44391d clean up unrestricted code for one electron 2020-09-25 15:05:06 +02:00
875b53b7d0 evUGW 2020-09-24 22:50:56 +02:00
a611ee7442 spin flip 2020-09-24 16:39:15 +02:00
ff58cd17c6 UCIS 2020-09-24 14:39:37 +02:00
8910ead99f big cleaning 2020-09-24 11:56:06 +02:00