PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2025-05-06 23:24:58 +02:00
Code Releases Activity
1,424 Commits 5 Branches 1 Tag
Commit Graph

1234 Commits

Author SHA1 Message Date
Loris Burth
a8d89aa933 undid sign change 2025-03-27 10:58:47 +01:00
Loris Burth
da65737cc0 sign error in imaginary part of Z 2025-03-27 10:34:26 +01:00
Loris Burth
e2ad7d7bd2 removed unnec print 2025-03-26 19:33:09 +01:00
Loris Burth
6d878d7a65 added complex aotomo routines 2025-03-26 19:13:31 +01:00
Loris Burth
541181594d root search for cG0F2 2025-03-26 12:32:36 +01:00
Loris Burth
ed7957600c Print functions and memory allocation for complex/real methods 2025-03-26 11:01:02 +01:00
Loris Burth
a7e5bb1857 bugs fixed complex G0F2 2025-03-25 16:23:27 +01:00
Loris Burth
0ed01dc905 added complex G0F2 2025-03-25 15:36:04 +01:00
Loris Burth
738cdde624 added cG0F2 2025-03-25 15:34:14 +01:00
Loris Burth
39a06a137d fixed geom and printcRG0W0 2025-03-25 13:38:10 +01:00
Loris Burth
8c7b3ad994 fix cRHF print 2025-03-21 11:15:59 +01:00
Loris Burth
ff9c408f0e Modification in data passing 2025-03-20 17:40:47 +01:00
Loris Burth
f936f64e96 Cap integrals + cG0W0@RHF done (not tested yet) 2025-03-19 17:01:35 +01:00
Loris Burth
d7418ae352 G0W0 corrected with CAP 2025-03-18 15:46:32 +01:00
Loris Burth
8ab381ed27 G0W0 with CAP correction 2025-03-18 14:39:07 +01:00
Loris Burth
0b8e159b28 start cRG0W0 2025-03-14 09:50:54 +01:00
Loris Burth
211168ecb9 complex diis and cap integrals 2025-03-13 15:07:36 +01:00
Loris Burth
e7c837ada7 init cRG0W0 2025-03-11 14:24:57 +01:00
Loris Burth
2dd752b885 Cholesky for orthogonalization instead GS 2025-03-11 00:25:10 +01:00
Loris Burth
20fe1bc59a First debugged version of cRHF 2025-03-10 14:46:56 +01:00
Loris Burth
06ef322a39 wip: debug orthogonalization 2025-03-06 15:16:18 +01:00
Loris Burth
0fd804d51b debug: complex orthogonalization 2025-03-06 11:41:45 +01:00
Loris Burth
0db651d868 added sorted eigenvalues complex diag 2025-03-05 17:47:35 +01:00
Loris Burth
4e015ecd4d wip: debug complex diagonalization 2025-03-05 12:22:07 +01:00
Loris Burth
0248f33cd2 wip : complex diis 2025-03-04 17:16:19 +01:00
Loris Burth
90426532fa wip: complex_diis_extrapolation 2025-03-04 16:18:27 +01:00
Loris Burth
5e72d8ab0a editing complex hartree ao basis 2025-03-04 15:11:39 +01:00
Loris Burth
587f897e81 complex diag implemented/wrapped 2025-03-04 15:05:20 +01:00
Loris Burth
6069b68bdf start complex matrix diag 2025-03-04 14:04:03 +01:00
Loris Burth
685b0c5824 complex Hartree and exchange (does not work) 2025-03-04 10:38:55 +01:00
Loris Burth
569cdc2164 demo for Titou 2025-03-04 10:16:23 +01:00
Mauricio Rodriguez-Mayorga
acb50fe994 Merge branch 'master' of github.com:pfloos/QuAcK 2025-02-12 22:06:17 +01:00
Mauricio Rodriguez-Mayorga
bc56e7f88e eHF is intent_in 2025-02-12 22:04:18 +01:00
Antoine MARIE
7488f0c845 Merge branch 'master' of https://github.com/pfloos/QuAcK 2025-02-10 20:16:09 +01:00
Antoine MARIE
a64848adbe update xyz file 2025-02-10 20:10:23 +01:00
Mauricio Rodriguez-Mayorga
539009a05b Removed unused test 2025-02-07 10:20:20 +01:00
Mauricio Rodriguez-Mayorga
799d44324f Solved RESTART reading bug 2025-02-06 22:41:35 +01:00
Mauricio Rodriguez-Mayorga
1f8757afb6 Fixed silly bug search chem_pot done N2 2025-02-06 16:32:08 +01:00
Mauricio Rodriguez-Mayorga
de42425683 Allow restart in HFB 2025-02-06 14:52:12 +01:00
Mauricio Rodriguez-Mayorga
2b8c9c8bd2 Allow HF chem_pot init 2025-02-04 16:58:22 +01:00
Mauricio Rodriguez-Mayorga
c05631e1ba Incl sigma to change sign HFB 2025-02-04 14:34:31 +01:00
Mauricio Rodriguez-Mayorga
b260a7a70d Incl DIIS method 2025-02-04 14:02:08 +01:00
Mauricio Rodriguez-Mayorga
cad43b2e1b TODO DIIS AOs 2025-02-04 00:43:47 +01:00
Mauricio Rodriguez-Mayorga
a75d5b27cf Move 1 space 2025-02-03 17:30:13 +01:00
Mauricio Rodriguez-Mayorga
674ceb658c TODO DIIS Atomic 2025-02-03 16:41:09 +01:00
Mauricio Rodriguez-Mayorga
a79bcd106b Doings DIIS MO basis... 2025-02-03 14:37:29 +01:00
Mauricio Rodriguez-Mayorga
d07bcb4581 5 point stencil derv N(mu) 2025-02-03 13:38:17 +01:00
Mauricio Rodriguez-Mayorga
fa0981508e Solved 1 bug chem pot fix 2025-01-30 22:27:59 +01:00
Mauricio Rodriguez-Mayorga
c1a10548d5 Incl. printing function, TODO: DIIS 2025-01-30 17:14:51 +01:00
Mauricio Rodriguez-Mayorga
8dbcd68920 Remove unused MOM 2025-01-30 16:54:12 +01:00