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mirror of https://github.com/pfloos/quack synced 2024-06-16 10:15:29 +02:00
Commit Graph

132 Commits

Author SHA1 Message Date
Clotilde Marut
a96719d0c2 scaling of N-centered 2020-09-29 09:43:01 +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
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
d1c24948dd correction of EA sign and added Fundamental Gap in the print 2020-07-09 10:44:19 +02:00
2c2f02d701 clean up 2020-07-06 15:42:21 +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
e8d4938fe5 more modifications in the final print for eDFT_UKS 2020-07-02 22:15:29 +02:00
04d1d790f8 starting working on fundamental gap with cloclo 2020-06-23 15:59:19 +02:00
030435f90c non dTDA 2020-06-01 11:35:17 +02:00
a02bebdd88 iterative dynamic correction for BSE 2020-05-21 16:13:52 +02:00
629a166e03 beyond TDA for dynamic BSE 2020-05-20 16:49:16 +02:00
0c6153de3f beyond TDA for dynamic BSE 2020-05-20 16:46:07 +02:00
61832f1259 GW gap warning and antiresonnant term 2020-05-15 13:08:07 +02:00
431eab634d saving eDFT 2020-05-05 16:45:10 +02:00
d91631f73f Done with 3st ensemble 2020-04-27 23:04:00 +02:00
2ce6b12854 Three-state extension and MOM 2020-04-26 23:17:27 +02:00
54a938a909 switch to eDFT 2020-04-26 16:07:45 +02:00
01e9f785c2 dynamic screening in BSE 2020-04-23 23:13:15 +02:00
a2c2eb32b5 dynamic correction 2020-04-22 00:39:52 +02:00
13b170fc2f star implementation of CISD 2020-04-20 12:28:19 +02:00
2b0244e010 RS in GW 2020-04-16 17:02:01 +02:00
a0b8383971 correct bug in evGW 2020-04-15 09:34:41 +02:00
b5e4ded668 cleaning ppRPA 2020-04-15 08:53:02 +02:00
cfc910fb26 lr from Toto 2020-04-14 15:59:34 +02:00
5441aa845a bug print 2020-04-13 23:05:19 +02:00
8433bf9281 bug print 2020-04-13 22:56:49 +02:00
2f835304f7 evGT 2020-04-13 14:19:14 +02:00
b96ea676fd b4 removing soG0T0 2020-04-13 11:33:48 +02:00
ca2186bc6f remove GIC print 2020-04-09 21:58:10 +02:00
4587d3ff5c update stretched H2 2020-04-09 14:31:50 +02:00
e11d1a94dd GIC functional working 2020-04-06 23:34:49 +02:00
614bf19a9c B88 for ensemble starting implementation 2020-04-06 22:27:13 +02:00
192a6345de GIC functional 2020-04-06 19:40:42 +02:00
f39341ab82 hartree ind energy 2020-04-01 23:15:57 +02:00
2eddd491bf individual energies fixed at fucking last 2020-04-01 22:59:52 +02:00
e7fa09cbd0 guess 2020-03-31 23:33:48 +02:00
f7fa1de9b3 shuffle SCF 2020-03-30 17:50:07 +02:00
e4dcb5fadf huckel guess in eDFT 2020-03-29 21:35:40 +02:00
438a36a82c lda centered 2020-03-29 18:34:09 +02:00
3e72d87adf starting implementing B88 2020-03-28 22:52:45 +01:00
59d798afc9 fix bug in print energy eDFT 2020-03-27 20:46:13 +01:00
1b690334d2 Fix Makefile Thanks toto 2020-03-27 10:14:38 +01:00
7763d7d1a0 makefile 2020-03-27 09:04:56 +01:00
4983c8c16b core in CC 2020-03-26 16:57:46 +01:00
f700c431d6 sort ppRPA 2020-03-25 21:10:21 +01:00
1b3be7ae89 numgrid project done 2020-03-25 13:31:15 +01:00
e3af2bb0aa numgrid is workin 2020-03-25 13:03:31 +01:00
ddb940de48 debug numgrid 2020-03-25 12:56:28 +01:00