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mirror of https://github.com/pfloos/quack synced 2025-05-06 23:24:58 +02:00
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Author SHA1 Message Date
Loris Burth
c80aabeab6 wip : arrange basis set mess and make pyopencap work for bigger basis sets 2025-03-19 15:41:03 +01:00
Loris Burth
6f187c92ce Debug basis normalization 2025-03-18 16:46:24 +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
9498174b75 removed wrong cap integrals 2025-03-13 15:28:17 +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
Pierre-Francois Loos
3425e51a03
Merge pull request #13 from marm314/master 
HFB SCF
 2025-02-12 22:52:52 +01:00
Mauricio Rodriguez-Mayorga
8c9188fca0 Merge branch 'master' of github.com:pfloos/QuAcK 2025-02-12 22:48:11 +01:00
Mauricio Rodriguez-Mayorga
af8492cead Updated methods.default and options.default 2025-02-12 22:46:56 +01:00
Pierre-Francois Loos
810ab896d2
Merge pull request #12 from marm314/master 
HFB SCF
 2025-02-12 22:12:31 +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
502517b165 Ignore calcs files 2025-02-04 15:07:46 +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
Mauricio Rodriguez-Mayorga
2744c97f2e TODO print output info add DIIS 2025-01-30 16:05:29 +01:00
Mauricio Rodriguez-Mayorga
b69451ba38 Corrected energy factor Eanom 2025-01-30 15:51:59 +01:00
Mauricio Rodriguez-Mayorga
708964f277 Works for HFB + Delta 2025-01-30 15:17:29 +01:00
Mauricio Rodriguez-Mayorga
aa7f5e079a Incl FD distrib occ 2025-01-30 13:45:05 +01:00
Mauricio Rodriguez-Mayorga
d0bdf0661e TODO FD occupancies and chem pot 2025-01-29 23:03:54 +01:00