Antoine Marie
|
4334ce3ee6
|
missing files
|
2023-06-30 19:17:35 +02:00 |
|
Antoine Marie
|
86e9ee3dd6
|
change compiler to gfortran and read basis to be compatible with GoDuck.sh
|
2023-06-30 16:56:07 +02:00 |
|
Antoine Marie
|
545b5fb5e2
|
trying to fix diverging version
|
2023-06-30 16:47:26 +02:00 |
|
|
|
a8a8218798
|
ok with ehGT
|
2023-06-29 20:46:47 +02:00 |
|
|
|
3bab883de1
|
missing file
|
2023-06-29 18:56:01 +02:00 |
|
|
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f5d6971e1f
|
experimental files
|
2023-06-29 18:54:00 +02:00 |
|
Antoine Marie
|
552005f910
|
dgemm instead of matmul for nVV matrix multiplication in sort_ppRPA.f90
|
2023-06-14 16:53:16 +02:00 |
|
Antoine Marie
|
3941db73e3
|
fix conflict, nuclear energy fixed in previous commit
|
2023-04-20 17:03:23 +02:00 |
|
Antoine Marie
|
c74579254d
|
save file before pull
|
2023-04-20 17:00:34 +02:00 |
|
|
|
fe8768470d
|
remove in QuAcK
|
2023-04-12 22:30:28 +02:00 |
|
|
|
0746f2110a
|
corrected
|
2023-04-12 22:30:06 +02:00 |
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|
|
f998fb3a13
|
remove self-screening correction
|
2023-04-12 22:29:10 +02:00 |
|
|
|
6515773839
|
bug in ufGW and ufG0W0
|
2023-04-12 21:41:30 +02:00 |
|
Antoine Marie
|
78cefb5759
|
fix conflicts
|
2023-03-14 14:15:00 +01:00 |
|
Antoine Marie
|
535b6e2aa2
|
modif in utils
|
2023-03-14 14:12:43 +01:00 |
|
Antoine Marie
|
7598446ed8
|
openMP for GW bis
|
2023-03-14 14:12:19 +01:00 |
|
Antoine Marie
|
3a80069009
|
openMP for GW
|
2023-03-14 14:11:54 +01:00 |
|
Antoine Marie
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01b0a4d823
|
add SRG files
|
2023-03-14 14:11:01 +01:00 |
|
Antoine Marie
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616d6747e6
|
matrix multiplication for the AOtoMO transformation
|
2023-03-14 14:09:07 +01:00 |
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|
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c797967170
|
optimize memory in diagonalizations
|
2023-03-13 10:14:26 +01:00 |
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|
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a1b4abf10a
|
fix bug in BSE2@GW
|
2023-03-13 10:10:40 +01:00 |
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|
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ab6a8c7357
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fix reg in MP2
|
2023-01-12 10:20:12 +01:00 |
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|
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e41097e8c2
|
reversing loops in HF
|
2022-12-10 09:03:28 +01:00 |
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|
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b450829846
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Merge branch 'master' of github.com:pfloos/QuAcK
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2022-12-08 15:07:03 +01:00 |
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|
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8c1dcd96e1
|
change ordering of some loop to increase speed of qsGW
|
2022-12-08 15:06:18 +01:00 |
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|
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c130e3a352
|
fix bug in CCGW
|
2022-12-06 09:15:32 +01:00 |
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|
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ab2857b377
|
warning for FCI NYI
|
2022-12-01 09:45:30 +01:00 |
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|
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bdbd201d6c
|
remove MP2F12
|
2022-12-01 09:42:23 +01:00 |
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196e4c917a
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introduce SRG regularizer in GF, GW, and GT and add option for reg MP2
|
2022-11-30 17:18:51 +01:00 |
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|
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61b9b9472c
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getting rid of G0W and GW0
|
2022-11-30 16:41:19 +01:00 |
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|
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733e2794ec
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BeO
|
2022-11-29 16:01:02 +01:00 |
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|
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0b56f97398
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update DIIS in HF and qsGW
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2022-11-29 14:47:51 +01:00 |
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|
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76a3b9cfff
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SRG qsGW
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2022-11-29 12:11:09 +01:00 |
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2a46cc4617
|
remove old methods and options
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2022-11-29 09:54:18 +01:00 |
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16fe319ef3
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remove obselete routines
|
2022-11-29 09:35:50 +01:00 |
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99aa500483
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missing files for BSE2@GW
|
2022-11-28 15:21:05 +01:00 |
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d2082f55f8
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implementation of BSE2@GW
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2022-11-28 15:05:29 +01:00 |
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5a561e0ed9
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update eDFT module
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2022-11-28 10:52:06 +01:00 |
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68d95544ae
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clean up QuAcK
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2022-11-08 15:38:46 +01:00 |
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b5499435ae
|
numgrid install problem
|
2022-10-20 16:20:59 +02:00 |
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37030fe797
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CCGW
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2022-10-13 21:20:37 +02:00 |
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f9497363b2
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CCGW
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2022-09-29 16:01:02 +02:00 |
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96621bd038
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adding routines for MBPT vs CC
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2022-09-28 16:09:09 +02:00 |
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69bab74d81
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EE-EOM-CCD
|
2022-09-27 16:43:24 +02:00 |
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1f2f6634bb
|
DIP- and DEA-EOM-CCD
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2022-09-27 14:07:31 +02:00 |
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68008e5738
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working on ppBSE@GT
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2022-09-09 21:48:50 +02:00 |
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13ed518704
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correct a few bugs in ppBSE
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2022-08-17 16:53:59 +02:00 |
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3acc640eee
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excitation vectors for ppRPA and ppBSE
|
2022-08-17 15:52:13 +02:00 |
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68672a74b9
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adding option for ppBSE
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2022-08-17 14:38:00 +02:00 |
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93564f350d
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ppBSE@G0W0
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2022-08-17 14:32:14 +02:00 |
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715c97a1e3
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guess read implementation
|
2022-08-16 15:59:15 +02:00 |
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20264ca56c
|
fix bug in iterative dynamic correction
|
2022-08-15 09:49:57 +02:00 |
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f8880b24e1
|
qsUGT still not working
|
2022-02-25 11:33:13 +01:00 |
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9f2bb3ba7d
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qsUGT
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2022-02-25 09:40:39 +01:00 |
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cb0054c441
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changed cutoff in ufG0W0
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2022-02-18 16:29:17 +01:00 |
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4ab817e39d
|
evUGT working
|
2022-02-17 08:51:35 +01:00 |
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31e9911797
|
evUGT not working yet
|
2022-02-16 22:24:43 +01:00 |
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a878fc6e3b
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UG0T0
|
2022-02-16 21:27:35 +01:00 |
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907bb2aa78
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evUGT
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2022-02-16 13:29:22 +01:00 |
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0b4abc2d91
|
fix merge
|
2022-02-15 20:15:21 +01:00 |
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Pierre-Francois Loos
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1dea272863
|
commit before enzo pull
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2022-02-15 20:14:01 +01:00 |
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ab27723b51
|
UG0T0
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2022-02-15 14:08:11 +01:00 |
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86f501cb78
|
ppURPA
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2022-02-15 13:51:18 +01:00 |
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d4c50fa39e
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print_UG0T0.f90
|
2022-02-08 13:45:13 +01:00 |
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d922666173
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UG0T0
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2022-02-08 11:57:15 +01:00 |
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15a04fd253
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merge with Clotilde
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2022-02-07 10:48:46 +01:00 |
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036c8bda26
|
merge with Clotilde
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2022-02-07 10:48:22 +01:00 |
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Clotilde Marut
|
7c092f6f6a
|
Merge branch 'master' of github.com:pfloos/quack
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2022-02-07 10:47:34 +01:00 |
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Clotilde Marut
|
8c7b8213fc
|
add CC-B88
|
2022-02-07 10:47:15 +01:00 |
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60e12c091a
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2022-02-07 10:47:03 +01:00 |
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2325131fb0
|
UG0T0
|
2022-02-07 10:46:43 +01:00 |
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Clotilde Marut
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82fd7c5fb4
|
merge with T2
|
2022-02-07 10:45:18 +01:00 |
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Clotilde Marut
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5b436558ed
|
CC-B88 kappa in DD and many other things
|
2022-02-07 10:40:50 +01:00 |
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21c1ceb975
|
fix ACFDT for Tmatrix
|
2022-02-03 10:05:58 +01:00 |
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03f41ef20c
|
level shift and proper guess
|
2022-02-02 15:06:51 +01:00 |
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a1e81ab7e5
|
clean BSE2
|
2022-02-01 11:42:31 +01:00 |
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eca248d34d
|
remove print
|
2022-01-31 13:41:07 +01:00 |
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f7718c8ab1
|
clean linear response and static BSE2 kernel
|
2022-01-31 13:19:42 +01:00 |
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23e520cea9
|
ppURPA cleaner
|
2022-01-29 13:51:06 +01:00 |
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0924ce1b3d
|
clean ppURPA
|
2022-01-29 11:47:35 +01:00 |
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df5345e570
|
spinorbital BSE@G0T0
|
2022-01-26 13:05:16 +01:00 |
|
Pierre-Francois Loos
|
0f7cde9766
|
fix bug in eDFT rcond not initialized
|
2022-01-24 10:29:27 +01:00 |
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2fa1010fd9
|
fix bug linGF
|
2022-01-17 15:15:27 +01:00 |
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0196fc3a4e
|
fix bug in UHF
|
2022-01-17 15:12:45 +01:00 |
|
Pierre-Francois Loos
|
16431bcd33
|
ufG0W0
|
2022-01-17 08:02:11 +01:00 |
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23c7dfdf08
|
B part of dBSE@GT
|
2022-01-12 09:18:35 +01:00 |
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96e4f15aeb
|
B part of dBSE@GT
|
2022-01-12 09:17:39 +01:00 |
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fc0f9bb5f0
|
dynamic BSE@GT
|
2022-01-11 15:23:43 +01:00 |
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978e8b6a2c
|
OK with BSE@GT
|
2022-01-09 23:13:17 +01:00 |
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695b407335
|
OK with BSE@GT
|
2022-01-09 23:12:21 +01:00 |
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d790d95c4d
|
fix bugs in print in UKS
|
2022-01-08 13:59:45 +01:00 |
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41d160d1d6
|
fix sign in GM@GT
|
2022-01-07 15:14:00 +01:00 |
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|
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909777c458
|
rename routine in HF
|
2022-01-07 09:56:30 +01:00 |
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|
|
0cdf014817
|
fix bug GM@GT
|
2022-01-07 09:37:11 +01:00 |
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16066f96d8
|
rename routines in eDFT
|
2022-01-07 09:13:38 +01:00 |
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|
|
d51f99671d
|
problem with rcond in DIIS fixed
|
2022-01-06 22:36:30 +01:00 |
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|
|
c93ae70805
|
fix bug in regularized self energy
|
2022-01-06 22:13:45 +01:00 |
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|
baff46e4db
|
regularized self-energy in UGW
|
2022-01-06 22:10:53 +01:00 |
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|
|
c21864c34c
|
regularized self-energy in qsGW and evGW
|
2022-01-06 22:02:10 +01:00 |
|
|
|
3d4ef5bece
|
fix bug in GF
|
2022-01-06 21:41:12 +01:00 |
|
|
|
e1f67c94d4
|
GM in GT
|
2022-01-06 13:48:15 +01:00 |
|
Clotilde Marut
|
7fb569aa49
|
Merge branch 'master' of github.com:pfloos/quack
|
2022-01-06 11:35:57 +01:00 |
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|
|
cfb0d4c92c
|
print LZ
|
2022-01-06 11:35:52 +01:00 |
|
Clotilde Marut
|
3c39e0aa3a
|
fix conflicts
|
2022-01-06 11:20:49 +01:00 |
|
|
|
94a4a2937c
|
fix probleme HOMO/LUMO
|
2022-01-06 11:18:34 +01:00 |
|
Clotilde Marut
|
2c86a41d0d
|
safety commit
|
2022-01-06 11:18:07 +01:00 |
|
|
|
310f4ab132
|
problem print HOMO/LUMO
|
2022-01-06 10:23:48 +01:00 |
|
|
|
3ecf94bbc9
|
debugging BSE@GT
|
2022-01-05 12:46:59 +01:00 |
|
|
|
f6270a0ba5
|
CID and CISD
|
2022-01-04 11:39:33 +01:00 |
|
|
|
3cf1159cf0
|
unrestricted boolean in QuAcK
|
2022-01-02 17:14:10 +01:00 |
|
|
|
c7d353de18
|
rename files in GT
|
2022-01-02 10:25:19 +01:00 |
|
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|
97c274a4f1
|
rename files in GT
|
2022-01-02 10:24:30 +01:00 |
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|
|
d6ee3863da
|
ppURPA
|
2021-12-31 12:49:13 +01:00 |
|
|
|
2a5d6892b8
|
BSE@GT potentially correct
|
2021-12-21 13:49:41 +01:00 |
|
|
|
de2c45ab70
|
fix bug
|
2021-12-17 15:42:16 +01:00 |
|
|
|
cdf7148606
|
renormalized GT
|
2021-12-17 13:51:12 +01:00 |
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|
02f7a03385
|
regularized GF2
|
2021-12-17 13:36:26 +01:00 |
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|
203ce9541c
|
regularized GW
|
2021-12-17 11:41:40 +01:00 |
|
Clotilde Marut
|
187c8a791c
|
Merge branch 'master' of github.com:pfloos/quack
|
2021-12-16 21:43:35 +01:00 |
|
Clotilde Marut
|
2b58358681
|
eDFT code OK
|
2021-12-16 21:42:58 +01:00 |
|
|
|
d24b729fc3
|
regularized GW
|
2021-12-16 15:19:44 +01:00 |
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|
a64bdce3c4
|
regularized GW
|
2021-12-16 14:47:13 +01:00 |
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50d22777e9
|
regularized MP2
|
2021-12-16 14:25:09 +01:00 |
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|
e006fb5a01
|
regularized MP2
|
2021-12-16 14:24:02 +01:00 |
|
|
|
55187b39c4
|
ppURPA updates
|
2021-12-16 12:28:28 +01:00 |
|
|
|
5d5824ce14
|
ppURPA
|
2021-12-15 11:41:06 +01:00 |
|
|
|
fcf46af600
|
modif QuAcK for ppURPA
|
2021-12-13 14:30:49 +01:00 |
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|
3d3806da64
|
ppURPA
|
2021-12-13 14:28:05 +01:00 |
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|
|
1dfee1e9fa
|
set Fermi energy to zero in pp
|
2021-12-13 11:40:16 +01:00 |
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|
|
1de6de072e
|
Ncentered version of DD
|
2021-12-07 09:57:09 +01:00 |
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|
|
20dc79e533
|
fix bug in LZc
|
2021-12-07 09:41:14 +01:00 |
|
|
|
bbe1c4b2ff
|
fix N-centered
|
2021-12-06 15:27:39 +01:00 |
|
Clotilde Marut
|
c14f6c9aa1
|
CC modifs
|
2021-12-06 10:03:28 +01:00 |
|
|
|
c90c95e03d
|
OK with eDFT
|
2021-12-01 11:18:12 +01:00 |
|
|
|
df0ee9e46f
|
OK with eDFT
|
2021-12-01 11:17:48 +01:00 |
|
|
|
13185c8b64
|
individual energies are working
|
2021-12-01 10:54:51 +01:00 |
|
|
|
1b6e7e9e0f
|
looking for bug
|
2021-11-30 13:43:37 +01:00 |
|
|
|
f1bb7b3d86
|
more clean up
|
2021-11-30 09:37:53 +01:00 |
|
|
|
bde367c451
|
more clean up
|
2021-11-30 09:36:22 +01:00 |
|
|
|
f00215d9ad
|
more clean up
|
2021-11-30 09:35:04 +01:00 |
|
|
|
c711a7e216
|
remove R subroutines and GOK
|
2021-11-30 09:30:55 +01:00 |
|
|
|
e3b7f70025
|
removed restricted routines
|
2021-11-30 09:30:09 +01:00 |
|
|
|
9078568db5
|
add hartree energy and potential
|
2021-11-30 09:29:50 +01:00 |
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|
|
329209cf9c
|
commit before removing restricted obselete routines
|
2021-11-30 09:29:23 +01:00 |
|
|
|
bd8e827c1c
|
individual energies seems to work
|
2021-11-29 23:33:35 +01:00 |
|
|
|
b9cf1fe6d5
|
individual energies seems to work
|
2021-11-29 23:32:49 +01:00 |
|
|
|
851ac5eb46
|
removing aCC_w
|
2021-11-29 13:21:45 +01:00 |
|
|
|
ed05965399
|
commit b4 indiv energy
|
2021-11-29 13:11:01 +01:00 |
|
Clotilde Marut
|
73f1ffaad3
|
CC functional
|
2021-11-25 17:45:48 +01:00 |
|
|
|
e3f00248ee
|
fix bug for Ncentered
|
2021-11-24 14:09:12 +01:00 |
|
|
|
1f0d426570
|
fixing bug in memory allocation
|
2021-11-24 13:06:46 +01:00 |
|
|
|
b0413b1d13
|
clean up CC-S51 functional
|
2021-11-24 11:53:25 +01:00 |
|
|
|
aadf942f83
|
curvature corrected functional revisited
|
2021-11-24 10:25:48 +01:00 |
|
|
|
c379b80eac
|
ACFDT for ppRPA
|
2021-11-18 13:34:08 +01:00 |
|
|
|
6f886a61a6
|
crossed ring ACFDT
|
2021-11-10 22:53:50 +01:00 |
|
|
|
23d7d83091
|
working on ACFDT for T-matrix
|
2021-11-10 22:41:40 +01:00 |
|
|
|
3dfc2c3526
|
crossed ring CC and RPA working
|
2021-11-10 14:47:26 +01:00 |
|
|
|
cec0fe9205
|
working on RPA third channel
|
2021-11-10 09:42:30 +01:00 |
|
|
|
e13c9866fb
|
fix bug in T matrix
|
2021-11-08 16:45:29 +01:00 |
|
|
|
388db3ca6e
|
HF individual energy working
|
2021-11-08 09:55:39 +01:00 |
|
|
|
ac5955ab27
|
fix print in CCSD
|
2021-11-06 14:36:54 +01:00 |
|
|
|
52c224416f
|
fix problem with threshold
|
2021-11-02 11:07:34 +01:00 |
|
|
|
f95e0d4dfc
|
forgot initialization
|
2021-11-02 10:57:41 +01:00 |
|
|
|
dc2f8b054c
|
fix bug in individual energies for VWN
|
2021-11-01 21:51:02 +01:00 |
|
|
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95ae0073ee
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properly included SOSEX (still probably bugged)
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2021-10-26 18:45:49 +02:00 |
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954a33d07f
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fix bug
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2021-10-26 11:42:50 +02:00 |
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20281b2c8d
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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494204113b
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new version of SOSEX (need serious debugging)
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2021-10-22 21:10:31 +02:00 |
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c4ac7f69e6
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safer but slower orthogonalization in pp-RPA
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2021-10-21 22:40:20 +02:00 |
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52a7e632c4
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fix form of the dynamical T-matrix
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2021-10-20 23:19:27 +02:00 |
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7fd40afee5
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ufBSE
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2021-10-19 18:07:44 +02:00 |
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87d4c8ac9a
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fixing bug in BSE@GT
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2021-10-19 14:09:33 +02:00 |
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871e657d08
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AC@BSE@GT
|
2021-10-18 23:12:43 +02:00 |
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22aeccb222
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TDA in pp-RPA and GT
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2021-10-18 22:05:26 +02:00 |
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6f11f0909f
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clean up pp-RPA
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2021-10-18 21:41:03 +02:00 |
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27181b85e4
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adding ufGW to methods
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2021-10-18 21:11:01 +02:00 |
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75b35bf3dd
|
adding Z in ufGW
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2021-10-18 15:05:01 +02:00 |
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58044a8a89
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OK for ufGW
|
2021-10-18 14:14:46 +02:00 |
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d038594640
|
ufGW
|
2021-10-18 10:10:54 +02:00 |
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90a3570323
|
evGT
|
2021-10-17 23:04:22 +02:00 |
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cb67629aed
|
dBSE@GT
|
2021-10-17 12:49:40 +02:00 |
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0ec1dc47de
|
dBSE@GT
|
2021-10-17 12:46:47 +02:00 |
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35d31cf705
|
dBSE@GT
|
2021-10-17 10:06:57 +02:00 |
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af73b5bfdb
|
saving debug
|
2021-10-17 08:47:51 +02:00 |
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4fd4d88514
|
now debugging dBSE@GT
|
2021-10-17 08:15:26 +02:00 |
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457c69bcce
|
dynamical correction for BSE@GT
|
2021-10-17 08:11:17 +02:00 |
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beaba5f152
|
more cleaning for GT
|
2021-10-16 19:43:40 +02:00 |
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41f48188d5
|
clean up code for GT
|
2021-10-16 18:51:53 +02:00 |
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7c863d4982
|
OK for BSE@evGT
|
2021-10-16 15:36:24 +02:00 |
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|
0fa90ab2a9
|
OK for BSE@GT
|
2021-10-16 15:34:34 +02:00 |
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|
ec4ff2cc9f
|
debugging BSE@GT
|
2021-10-15 22:32:22 +02:00 |
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eda79e42ec
|
code done in BSE@GT
|
2021-10-15 16:56:16 +02:00 |
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feb1a1bb40
|
working on BSE@GT
|
2021-10-15 13:51:04 +02:00 |
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e6ae8b0001
|
adding Ncentered for correlation
|
2021-10-14 10:38:53 +02:00 |
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ab2e798726
|
debug from clotilde for N-centered
|
2021-10-13 18:06:16 +02:00 |
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ba0e0c1731
|
ispinloop
|
2021-10-12 14:40:40 +02:00 |
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b24950b706
|
bug in UG0F2
|
2021-10-08 15:18:21 +02:00 |
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19c8e44739
|
fix bug in UG0F2 and evUGF2
|
2021-10-04 16:41:09 +02:00 |
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|
|
35f1ba916b
|
fix bug in evGT
|
2021-09-27 15:57:26 +02:00 |
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ab45790280
|
correcting printing error in G0W0
|
2021-09-09 15:10:19 +02:00 |
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