LCPQ
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quack
mirror of https://github.com/pfloos/quack
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Code Releases Activity
1,061 Commits 5 Branches 1 Tag 18 MiB
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68 Commits

Author SHA1 Message Date
Pierre-Francois Loos 7e633ed6da CAP integrals 2024-04-22 15:35:15 +02:00
Pierre-Francois Loos a1286af824 additional geometries 2024-01-18 22:31:16 +01:00
Pierre-Francois Loos 78cb8f30b4 new molecules 2023-11-11 23:03:11 +01:00
Antoine Marie 545b5fb5e2 trying to fix diverging version 2023-06-30 16:47:26 +02:00
Pierre-Francois Loos a8a8218798 ok with ehGT 2023-06-29 20:46:47 +02:00
Pierre-Francois Loos 733e2794ec BeO 2022-11-29 16:01:02 +01:00
Pierre-Francois Loos f549c62d5c 2T geometry 2022-11-29 14:50:23 +01:00
Pierre-Francois Loos 0b56f97398 update DIIS in HF and qsGW 2022-11-29 14:47:51 +01:00
Pierre-Francois Loos d2082f55f8 implementation of BSE2@GW 2022-11-28 15:05:29 +01:00
Pierre-Francois Loos 68008e5738 working on ppBSE@GT 2022-09-09 21:48:50 +02:00
Pierre-Francois Loos 13ed518704 correct a few bugs in ppBSE 2022-08-17 16:53:59 +02:00
EnzoMonino 9f2bb3ba7d qsUGT 2022-02-25 09:40:39 +01:00
EnzoMonino cb0054c441 changed cutoff in ufG0W0 2022-02-18 16:29:17 +01:00
EnzoMonino a878fc6e3b UG0T0 2022-02-16 21:27:35 +01:00
EnzoMonino d922666173 UG0T0 2022-02-08 11:57:15 +01:00
Clotilde Marut 82fd7c5fb4 merge with T2 2022-02-07 10:45:18 +01:00
Clotilde Marut 5b436558ed CC-B88 kappa in DD and many other things 2022-02-07 10:40:50 +01:00
Pierre-Francois Loos 21c1ceb975 fix ACFDT for Tmatrix 2022-02-03 10:05:58 +01:00
Pierre-Francois Loos 03f41ef20c level shift and proper guess 2022-02-02 15:06:51 +01:00
Pierre-Francois Loos a1e81ab7e5 clean BSE2 2022-02-01 11:42:31 +01:00
EnzoMonino 0924ce1b3d clean ppURPA 2022-01-29 11:47:35 +01:00
Pierre-Francois Loos df5345e570 spinorbital BSE@G0T0 2022-01-26 13:05:16 +01:00
Pierre-Francois Loos 0f7cde9766 fix bug in eDFT rcond not initialized 2022-01-24 10:29:27 +01:00
Pierre-Francois Loos 16431bcd33 ufG0W0 2022-01-17 08:02:11 +01:00
Pierre-Francois Loos 41d160d1d6 fix sign in GM@GT 2022-01-07 15:14:00 +01:00
Pierre-Francois Loos c21864c34c regularized self-energy in qsGW and evGW 2022-01-06 22:02:10 +01:00
Pierre-Francois Loos e1f67c94d4 GM in GT 2022-01-06 13:48:15 +01:00
Pierre-Francois Loos f6270a0ba5 CID and CISD 2022-01-04 11:39:33 +01:00
EnzoMonino d6ee3863da ppURPA 2021-12-31 12:49:13 +01:00
Pierre-Francois Loos 2a5d6892b8 BSE@GT potentially correct 2021-12-21 13:49:41 +01:00
Pierre-Francois Loos 203ce9541c regularized GW 2021-12-17 11:41:40 +01:00
EnzoMonino 55187b39c4 ppURPA updates 2021-12-16 12:28:28 +01:00
EnzoMonino 5d5824ce14 ppURPA 2021-12-15 11:41:06 +01:00
Pierre-Francois Loos 1dfee1e9fa set Fermi energy to zero in pp 2021-12-13 11:40:16 +01:00
Pierre-Francois Loos aadf942f83 curvature corrected functional revisited 2021-11-24 10:25:48 +01:00
Pierre-Francois Loos 23d7d83091 working on ACFDT for T-matrix 2021-11-10 22:41:40 +01:00
Pierre-Francois Loos cec0fe9205 working on RPA third channel 2021-11-10 09:42:30 +01:00
Pierre-Francois Loos 388db3ca6e HF individual energy working 2021-11-08 09:55:39 +01:00
Pierre-Francois Loos ac5955ab27 fix print in CCSD 2021-11-06 14:36:54 +01:00
Pierre-Francois Loos 954a33d07f fix bug 2021-10-26 11:42:50 +02:00
Pierre-Francois Loos c4ac7f69e6 safer but slower orthogonalization in pp-RPA 2021-10-21 22:40:20 +02:00
Pierre-Francois Loos afdf87dc58 OK for Hubbard 2021-10-15 21:01:56 +02:00
Pierre-Francois Loos e66405fa6d making Hubbard works 2021-10-15 19:30:00 +02:00
Pierre-Francois Loos 35f1ba916b fix bug in evGT 2021-09-27 15:57:26 +02:00
Pierre-Francois Loos ab45790280 correcting printing error in G0W0 2021-09-09 15:10:19 +02:00
Pierre-Francois Loos 9eca749bce qsGW 2021-06-25 10:19:42 +02:00
Pierre-Francois Loos 5e6e95b887 update before antoine mess 2021-05-19 14:50:25 +02:00
Pierre-Francois Loos 6d590f237f fix bug in URPA 2021-04-01 22:04:23 +02:00
Pierre-Francois Loos 114ac2d1d1 debug qsGW and qsGF 2021-03-27 15:03:54 +01:00
Pierre-Francois Loos 372a1a3b0e dipole in UKS 2021-03-25 11:05:56 +01:00