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

687 Commits

Author SHA1 Message Date
Pierre-Francois Loos 6515773839 bug in ufGW and ufG0W0 2023-04-12 21:41:30 +02:00
Antoine Marie 78cefb5759 fix conflicts 2023-03-14 14:15:00 +01:00
Antoine Marie 1b0eaf2fba add SRG in input 2023-03-14 14:13:33 +01:00
Antoine Marie 535b6e2aa2 modif in utils 2023-03-14 14:12:43 +01:00
Antoine Marie 7598446ed8 openMP for GW bis 2023-03-14 14:12:19 +01:00
Antoine Marie 3a80069009 openMP for GW 2023-03-14 14:11:54 +01:00
Antoine Marie 01b0a4d823 add SRG files 2023-03-14 14:11:01 +01:00
Antoine Marie 616d6747e6 matrix multiplication for the AOtoMO transformation 2023-03-14 14:09:07 +01:00
Pierre-Francois Loos c797967170 optimize memory in diagonalizations 2023-03-13 10:14:26 +01:00
Pierre-Francois Loos a1b4abf10a fix bug in BSE2@GW 2023-03-13 10:10:40 +01:00
Antoine Marie 239aef1120 Merge branch 'master' of github.com:pfloos/QuAcK 2023-01-23 10:34:07 +01:00
Antoine Marie 0e32c9c65c missing parameter in MP2 call was preventing qsGF2 from running 2023-01-23 10:12:44 +01:00
Pierre-Francois Loos ab6a8c7357 fix reg in MP2 2023-01-12 10:20:12 +01:00
Pierre-Francois Loos e41097e8c2 reversing loops in HF 2022-12-10 09:03:28 +01:00
Antoine Marie b450829846 Merge branch 'master' of github.com:pfloos/QuAcK 2022-12-08 15:07:03 +01:00
Antoine Marie 8c1dcd96e1 change ordering of some loop to increase speed of qsGW 2022-12-08 15:06:18 +01:00
Pierre-Francois Loos c130e3a352 fix bug in CCGW 2022-12-06 09:15:32 +01:00
Pierre-Francois Loos ab2857b377 warning for FCI NYI 2022-12-01 09:45:30 +01:00
Pierre-Francois Loos bdbd201d6c remove MP2F12 2022-12-01 09:42:23 +01:00
Pierre-Francois Loos 196e4c917a introduce SRG regularizer in GF, GW, and GT and add option for reg MP2 2022-11-30 17:18:51 +01:00
Pierre-Francois Loos 597c4a9885 getting rid of G0W and GW0 2022-11-30 16:41:43 +01:00
Pierre-Francois Loos 61b9b9472c getting rid of G0W and GW0 2022-11-30 16:41:19 +01:00
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 76a3b9cfff SRG qsGW 2022-11-29 12:11:09 +01:00
Pierre-Francois Loos 2a46cc4617 remove old methods and options 2022-11-29 09:54:18 +01:00
Pierre-Francois Loos 16fe319ef3 remove obselete routines 2022-11-29 09:35:50 +01:00
Pierre-Francois Loos 99aa500483 missing files for BSE2@GW 2022-11-28 15:21:05 +01:00
Pierre-Francois Loos d2082f55f8 implementation of BSE2@GW 2022-11-28 15:05:29 +01:00
Pierre-Francois Loos 5a561e0ed9 update eDFT module 2022-11-28 10:52:06 +01:00
Pierre-Francois Loos c3ee45b504 fix def2-tzvp* 2022-11-08 15:40:23 +01:00
Pierre-Francois Loos 68d95544ae clean up QuAcK 2022-11-08 15:38:46 +01:00
Pierre-Francois Loos b5499435ae numgrid install problem 2022-10-20 16:20:59 +02:00
Pierre-Francois Loos 37030fe797 CCGW 2022-10-13 21:20:37 +02:00
Pierre-Francois Loos f9497363b2 CCGW 2022-09-29 16:01:02 +02:00
Pierre-Francois Loos 96621bd038 adding routines for MBPT vs CC 2022-09-28 16:09:09 +02:00
Pierre-Francois Loos 69bab74d81 EE-EOM-CCD 2022-09-27 16:43:24 +02:00
Pierre-Francois Loos 1f2f6634bb DIP- and DEA-EOM-CCD 2022-09-27 14:07:31 +02:00
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
Pierre-Francois Loos 3acc640eee excitation vectors for ppRPA and ppBSE 2022-08-17 15:52:13 +02:00
Pierre-Francois Loos 68672a74b9 adding option for ppBSE 2022-08-17 14:38:00 +02:00
Pierre-Francois Loos 93564f350d ppBSE@G0W0 2022-08-17 14:32:14 +02:00
Pierre-Francois Loos 715c97a1e3 guess read implementation 2022-08-16 15:59:15 +02:00
Pierre-Francois Loos 20264ca56c fix bug in iterative dynamic correction 2022-08-15 09:49:57 +02:00
EnzoMonino f8880b24e1 qsUGT still not working 2022-02-25 11:33:13 +01:00
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 4ab817e39d evUGT working 2022-02-17 08:51:35 +01:00