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mirror of https://github.com/pfloos/quack synced 2024-10-31 19:23:46 +01:00
Commit Graph

849 Commits

Author SHA1 Message Date
30cc8afea8 IntPak in tgz 2020-09-30 00:11:45 +02:00
2a498658b3 major modification for makefiles 2020-09-30 00:10:57 +02:00
2ea01fd77e scaling N-centered 2020-09-29 11:47:18 +02:00
Clotilde Marut
9074a23700 fix conflict 2020-09-29 11:07:36 +02:00
Clotilde Marut
a96719d0c2 scaling of N-centered 2020-09-29 09:43:01 +02:00
c6769b0f1c dipole and f OK 2020-09-28 23:19:26 +02:00
c78f891d3c dipole and f OK 2020-09-28 22:58:58 +02:00
28d85ed204 unrestricted f 2020-09-28 22:24:02 +02:00
0e9edb30d2 oscillator strength and dipole integrals 2020-09-28 21:25:25 +02:00
435d44391d clean up unrestricted code for one electron 2020-09-25 15:05:06 +02:00
875b53b7d0 evUGW 2020-09-24 22:50:56 +02:00
a611ee7442 spin flip 2020-09-24 16:39:15 +02:00
ff58cd17c6 UCIS 2020-09-24 14:39:37 +02:00
8910ead99f big cleaning 2020-09-24 11:56:06 +02:00
08f3567d20 sf-BSE 2020-09-23 22:48:54 +02:00
2b1b2096c4 graph sol for UGW 2020-09-23 14:23:40 +02:00
ce10bbaf56 URPA 2020-09-23 09:46:44 +02:00
2b7f31a340 BSE and spin 2020-09-22 23:46:33 +02:00
b8bf488a9a spin conserved and spin flip 2020-09-22 23:08:47 +02:00
8f5b1779de UBSE 2020-09-22 22:14:08 +02:00
2a6f83dbf9 UBSE 2020-09-22 22:13:51 +02:00
282cbcb517 UG0W0 OK 2020-09-22 15:32:26 +02:00
1d3e156838 UGW under progress 2020-09-21 23:04:26 +02:00
11949b84bc update UGW 2020-09-21 16:54:38 +02:00
26cec28a31 UMP2 2020-09-18 13:52:35 +02:00
eb82dd2d67 fix homo and lumo 2020-09-15 11:18:24 +02:00
2142a13bda update eDFT 2020-09-15 10:40:51 +02:00
Clotilde Marut
65ca5214b6 occnum 2020-09-11 11:55:04 +02:00
Clotilde Marut
dbb560f77a fixed the allocate problem for occnum 2020-08-04 12:30:52 +02:00
Clotilde Marut
e6f519561a added scan file for ensemble calculations 2020-08-02 13:15:19 +02:00
Clotilde Marut
a4870ed165 added choice of exchange coefficient and choice of N-centered in the input file 2020-08-02 13:09:30 +02:00
Clotilde Marut
e068aab977 added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options 2020-08-01 11:45:17 +02:00
Clotilde Marut
9f34d27502 fixed the wrong-spin removal/addition problem 2020-07-26 17:56:25 +02:00
Clotilde Marut
d1c24948dd correction of EA sign and added Fundamental Gap in the print 2020-07-09 10:44:19 +02:00
b82cbc5c87 scan w 2020-07-08 13:52:24 +02:00
253058056b fix correlation individual energies 2020-07-08 11:57:04 +02:00
467fa5d08c fix correlation keywords 2020-07-08 11:26:47 +02:00
91a0120eee fix problem with individual energies 2020-07-08 10:55:03 +02:00
cd781a1e11 HF works 2020-07-06 21:27:28 +02:00
b70c4e1f7a more structure in the code 2020-07-06 20:57:27 +02:00
1e428400c4 scan w for cloclo 2020-07-06 16:07:22 +02:00
ec22768aa8 still cleaning up 2020-07-06 15:43:18 +02:00
2c2f02d701 clean up 2020-07-06 15:42:21 +02:00
Clotilde Marut
b5f7e5e6c9 testing some modifications 2020-07-06 12:19:49 +02:00
Clotilde Marut
372ccd2e4e still looking for some bug 2020-07-05 19:04:08 +02:00
f3e7222e49 looking for a bug 2020-07-04 14:32:06 +02:00
Clotilde Marut
22dda9af8b minor modifications 2020-07-04 13:19:45 +02:00
Clotilde Marut
0d78b5195c exchange CC parameters modifications in read_options for all methods 2020-07-03 11:00:49 +02:00
Clotilde Marut
e8d4938fe5 more modifications in the final print for eDFT_UKS 2020-07-02 22:15:29 +02:00
Clotilde Marut
09d3b39e63 modifications for the parameters of the weight-dependent functionnals 2020-07-02 18:49:42 +02:00