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mirror of https://github.com/pfloos/quack synced 2024-12-23 12:55:25 +01:00
Commit Graph

464 Commits

Author SHA1 Message Date
680f4cb0e2 debugging sf 2020-09-30 09:59:18 +02:00
11f0ded287 UBSE dynamic OK for spin-conserving transitions 2020-09-30 00:13:47 +02:00
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
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
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
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
Clotilde Marut
c081a2664a starting modifying code for parameters of CC functional 2020-07-02 15:40:30 +02:00
Clotilde Marut
1753f4190d clean up unrestricted 2020-07-02 14:27:38 +02:00
04d1d790f8 starting working on fundamental gap with cloclo 2020-06-23 15:59:19 +02:00
936638cc17 fix another mismatch in options 2020-06-18 08:47:51 +02:00
aab7acc4c0 BSE add file 2020-06-17 22:46:38 +02:00
a61fd351f9 fix option mismatch 2020-06-17 22:10:08 +02:00
6da5afae6d BSE2 iterative 2020-06-17 14:32:37 +02:00
4569e15744 new options 2020-06-16 14:02:14 +02:00
9a2244bd9b more clean up 2020-06-15 23:04:07 +02:00
69e8bdd49c new options for dBSE 2020-06-14 21:20:01 +02:00
ddd1e79643 remove comments in ACFDT 2020-06-14 20:51:02 +02:00
f227247f42 evDyn 2020-06-14 15:09:33 +02:00
b823bbcac7 fix iteractive dynamical BSE 2020-06-14 13:18:56 +02:00
f7e90a9f99 spin in W 2020-06-14 13:04:16 +02:00
84e01bfcb6 -w 2020-06-11 15:36:16 +02:00
04d5f4a592 gitignore 2020-06-10 15:34:49 +02:00
b6bbeb3f3b fix bug in BSE triplet 2020-06-09 21:24:37 +02:00
da8ef4fa5b new examples 2020-06-07 09:59:36 +02:00
fdaf483399 fix bug 2020-06-06 21:34:39 +02:00
769f4e9221 (1) 2020-06-05 22:34:32 +02:00
bf7f441d4d RCC 2020-06-04 22:41:38 +02:00
986caedeac clean dBSE code 2020-06-04 22:40:14 +02:00
2d02a4b694 new basis 2020-06-04 13:08:31 +02:00
e4ce9dd9ba stop 2020-06-03 12:46:26 +02:00
8fd57515cc bug fix evGF2 2020-06-03 12:24:38 +02:00
4b3bb88b84 clean up GF 2020-06-03 12:06:16 +02:00
a011b3dfde fix TDA 2020-06-02 13:24:40 +02:00
862314e414 BSE2 2020-06-02 13:20:20 +02:00
434d5e9c52 BSE almost done 2020-06-01 22:01:53 +02:00
29294ef5a4 BSE almost done 2020-06-01 22:01:21 +02:00
b72a23fc98 BSE2 2020-06-01 17:30:02 +02:00
9a0c7bfac7 problem minus sign 2020-06-01 17:26:52 +02:00
96207d9c58 problem minus sign solved 2020-06-01 17:14:42 +02:00
503cd430ae non dTDA 2020-06-01 11:36:50 +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
f38c07a444 dynamic screening in BSE 2020-04-23 23:13:44 +02:00
01e9f785c2 dynamic screening in BSE 2020-04-23 23:13:15 +02:00
e855727d8a dyn corr for BSE 2020-04-22 09:55:58 +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
57003acb75 faster orthogonalization in ppRPA 2020-04-13 20:13:38 +02:00
2f835304f7 evGT 2020-04-13 14:19:14 +02:00
26aa96f1e1 remove soG0T0 2020-04-13 11:35:32 +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
5a80b38685 individual energies for HF 2020-04-02 09:53:36 +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
196ac67c26 fix bug in LDA shift 2020-03-31 22:15:45 +02:00
95e10e2ee8 correct but in individual energies 2020-03-31 13:23:28 +02:00
af9660b004 fix bug in RMFL20 2020-03-31 12:39:26 +02:00
9e8eeb4522 minor bug 2020-03-30 23:51:47 +02:00
bbc121c992 auxiliary energies 2020-03-30 22:45:05 +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
fb012773cb seg fault fix 2020-03-25 22:11:00 +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
1e65d1cf1f numgrid works 2020-03-25 11:25:48 +01:00
f6323a55e4 build and allocate numgrid 2020-03-25 10:39:45 +01:00
23e752f5d1 workin on numgrid 2020-03-25 09:48:58 +01:00
08a4d4e4e9 spinorbital G0T0 OK 2020-03-24 14:55:22 +01:00
5ef788cbc9 pCCD and ppRPA 2020-03-24 12:28:56 +01:00
a8d26d6e36 numgrid test 2020-03-23 17:26:12 +01:00
002e653cbb fix bug in eDFT 2020-03-23 08:53:19 +01:00
6a0bf1f8ce DIIS in CCD 2020-03-22 23:01:36 +01:00
a13ab94a52 FC in pCCD 2020-03-22 22:22:47 +01:00
3c050ffe4f Radovan fix numgrid 2020-03-22 15:33:49 +01:00
afedbf6999
Merge pull request #1 from bast/ignore-objects
Ignore generated object files
2020-03-22 15:27:30 +01:00
Radovan Bast
5b85c687a2 ignore src/eDFT/obj/*.o 2020-03-22 15:25:16 +01:00
f43cf3f4e4 debug pCCD 2020-03-22 15:20:42 +01:00
eee1a1c6b4 CCD variants 2020-03-21 22:50:43 +01:00
a985f27142 BSE in ppRPA 2020-03-21 21:09:48 +01:00
941ab79dc1 numgrid 2020-03-21 16:31:39 +01:00
97d5958add GF clean up 2020-03-19 10:59:20 +01:00
5f75ec478b GF clean up 2020-03-19 10:33:56 +01:00
bcbeba2a7c GF clean up 2020-03-19 10:21:18 +01:00
d0020765fc moved Cx in parameters 2020-03-18 16:06:29 +01:00
bfd5131dae LIM 2020-03-18 11:10:29 +01:00
404746ad04 LIM 2020-03-18 11:10:21 +01:00
2fdc2b2978 print energies 2020-03-18 07:29:54 +01:00
a5163dbbcb Debug in progress 2020-03-17 22:39:04 +01:00
954e6d2a29 RMFL20 done 2020-03-17 19:35:00 +01:00
c7434afdc2 eLDA correlation potential under work 2020-03-17 11:50:11 +01:00
871f11ef40 eLDA correlation potential under work 2020-03-17 11:50:05 +01:00
52fe50f992 DD eLDA 2020-03-17 11:29:29 +01:00
ddc92cfd81 DD eLDA 2020-03-17 11:29:20 +01:00
0667c8c5fd individual energies for lda correlation 2020-03-16 23:28:56 +01:00
b9d0e40407 more rm LZ 2020-03-16 22:10:42 +01:00
0a2211fa4c rm LZ 2020-03-16 22:08:33 +01:00
f1b681b90a commit b4 removing LZ routines 2020-03-16 22:08:04 +01:00
9bf424feab rename routines 2020-03-16 10:48:54 +01:00
642a217564 restricted formalism 2020-03-15 22:37:40 +01:00
c947c6cf1d restricted individual energies 2020-03-15 21:48:00 +01:00
444a9f7bf1 RVWN5 2020-03-15 20:33:18 +01:00
81ca41a2f6 restricted subroutines 2020-03-15 16:30:18 +01:00
3502e5729e workin on restricted 2020-03-15 16:29:43 +01:00
b7474b4a60 R and U density matrices 2020-03-15 14:34:18 +01:00
f8bdfb1ceb R and U density matrices 2020-03-15 14:33:53 +01:00
e14e8ac278 R or U 2020-03-15 08:24:15 +01:00
6cff7ad77a starting modifying code for clotilde 2020-03-15 08:23:01 +01:00
0be0d5d8c3 revive eDFT code 2020-03-14 23:00:44 +01:00
6b7ebf8158 clean up ACFDT 2020-03-13 10:25:20 +01:00
150b669953 check BSE 2020-03-13 09:49:08 +01:00
24a6cfab90 moar clean up 2020-03-13 09:18:18 +01:00
fc73914faa graphical GW 2020-03-12 15:04:16 +01:00
c8855d8aed more clean up 2020-03-11 17:55:42 +01:00
63e6be3b2c BSE clean up 2020-03-11 16:41:20 +01:00
08d97376f2 ppRPA orlando orthogonalization 2020-03-07 08:58:50 +01:00
c71ccda4df experimenting with QP_roots 2020-02-12 21:44:35 +01:00
b09cff2ff7 QP solutions 2020-02-12 12:25:24 +01:00
af17fb153f RPAx 2020-01-28 09:00:11 +01:00
395da84680 clean up 2020-01-25 15:49:09 +01:00
9e3c3f9c89 eta in linear response 2020-01-23 21:22:41 +01:00
76aa00962d nS 2020-01-22 09:20:18 +01:00
31a159f47a examples 2020-01-17 17:35:40 +01:00
22d83c824f new files 2020-01-17 15:31:38 +01:00
847160ad09 basis 2020-01-17 13:57:03 +01:00
1d9eb104a6 clean up 2020-01-17 13:45:02 +01:00
e01a34d6ba RPAx AC vs Tr 2020-01-16 23:13:47 +01:00
8dfd69db80 exchange kernel 2020-01-16 21:39:00 +01:00
4607acc649 clean up 2020-01-15 22:29:43 +01:00
4f37593b5e bug fix 2020-01-15 09:52:37 +01:00
f3f8186387 fix huckel guess 2020-01-15 09:22:54 +01:00