LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity
1,061 Commits 5 Branches 1 Tag 18 MiB
Commit Graph

67 Commits

Author SHA1 Message Date
Pierre-Francois Loos a2a63862c1 saving cRHF 2024-04-22 15:59:02 +02:00
Antoine Marie 889ad27c20 fixing nuclear energy 2023-12-14 10:14:00 +01:00
Pierre-Francois Loos 04c70f18d8 minimal changes in many files 2023-12-03 18:47:30 +01:00
Pierre-Francois Loos 19fd073ab9 fix bug in sort_ppRPA 2023-11-29 16:20:53 +01:00
Pierre-Francois Loos d5e7be1500 fix scf convergence issues in RHF, UHF, ROHF and GHF 2023-11-17 00:26:44 +01:00
Pierre-Francois Loos 068d88aa06 modifs print qsGW 2023-11-09 09:37:21 +01:00
Pierre-Francois Loos 9fcd61c62e exp rot in UHF search as well 2023-11-07 16:47:34 +01:00
Pierre-Francois Loos b794290c96 fix bug in GHF search 2023-11-07 16:11:01 +01:00
Pierre-Francois Loos 66f6890082 routines for exponential of matrices 2023-11-07 10:25:52 +01:00
Pierre-Francois Loos 0b892dbe31 restructuration QuAcK for restricted and unrestricted branches 2023-10-25 21:38:20 +02:00
Antoine Marie ddb24ecf99 fixing openmp bugs and some warning 2023-08-21 10:54:33 +02:00
Pierre-Francois Loos b53a1505be remove useless routines in utils 2023-07-20 22:17:47 +02:00
Pierre-Francois Loos a2c38aa03b remove COHSEX and modify phLR in GW routines 2023-07-18 14:59:18 +02:00
Pierre-Francois Loos 65ddd8df20 remove MO.dat 2023-07-18 09:20:07 +02:00
EnzoMonino d93fbcb591 add optimization in BSE@GW 2023-07-10 11:36:45 +02:00
Pierre-Francois Loos 989e0b9bd8 remove qcaml for pyscf 2023-07-03 14:33:48 +02:00
Pierre-Francois Loos af5d4f4226 fixing antoine 2023-07-02 16:21:14 +02:00
Antoine Marie 86e9ee3dd6 change compiler to gfortran and read basis to be compatible with GoDuck.sh 2023-06-30 16:56:07 +02:00
Antoine Marie 545b5fb5e2 trying to fix diverging version 2023-06-30 16:47:26 +02:00
Antoine Marie c74579254d save file before pull 2023-04-20 17:00:34 +02:00
Antoine Marie 78cefb5759 fix conflicts 2023-03-14 14:15:00 +01:00
Antoine Marie 535b6e2aa2 modif in utils 2023-03-14 14:12:43 +01:00
Pierre-Francois Loos c797967170 optimize memory in diagonalizations 2023-03-13 10:14:26 +01:00
Pierre-Francois Loos 733e2794ec BeO 2022-11-29 16:01:02 +01:00
Pierre-Francois Loos 0b56f97398 update DIIS in HF and qsGW 2022-11-29 14:47:51 +01:00
Pierre-Francois Loos 2a46cc4617 remove old methods and options 2022-11-29 09:54:18 +01:00
Pierre-Francois Loos 21c1ceb975 fix ACFDT for Tmatrix 2022-02-03 10:05:58 +01:00
Pierre-Francois Loos f7718c8ab1 clean linear response and static BSE2 kernel 2022-01-31 13:19:42 +01:00
Pierre-Francois Loos f6270a0ba5 CID and CISD 2022-01-04 11:39:33 +01:00
Pierre-Francois Loos 9eca749bce qsGW 2021-06-25 10:19:42 +02:00
Pierre-Francois Loos ede8862d67 fix bug in T matrix 2021-02-16 10:00:01 +01:00
Pierre-Francois Loos 7af5a35157 bug in makefile debug 2020-10-14 16:02:09 +02:00
Pierre-Francois Loos 96254cd22d remove examples dir 2020-10-14 15:07:35 +02:00
Pierre-Francois Loos 60c55aa94a dfac 2020-10-14 08:41:01 +02:00
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 a5bd9c218b ninja 2020-10-13 13:44:24 +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 c15ea00351 CIS(D) sligntly faster 2020-10-02 13:42:21 +02:00
Pierre-Francois Loos 680f4cb0e2 debugging sf 2020-09-30 09:59:18 +02:00
Pierre-Francois Loos 2a498658b3 major modification for makefiles 2020-09-30 00:10:57 +02:00
Pierre-Francois Loos 0e9edb30d2 oscillator strength and dipole integrals 2020-09-28 21:25:25 +02:00
Pierre-Francois Loos 11949b84bc update UGW 2020-09-21 16:54:38 +02:00
Pierre-Francois Loos 2142a13bda update eDFT 2020-09-15 10:40:51 +02:00
Pierre-Francois Loos a02bebdd88 iterative dynamic correction for BSE 2020-05-21 16:13:52 +02:00
Pierre-Francois Loos 2b0244e010 RS in GW 2020-04-16 17:02:01 +02:00
Pierre-Francois Loos f700c431d6 sort ppRPA 2020-03-25 21:10:21 +01:00
Pierre-Francois Loos 23e752f5d1 workin on numgrid 2020-03-25 09:48:58 +01:00
Pierre-Francois Loos 31a159f47a examples 2020-01-17 17:35:40 +01:00