|
|
3e966fb8d0
|
Update README.md
|
2023-07-10 19:59:29 +02:00 |
|
|
|
b32869dea6
|
Update README.md
|
2023-07-10 19:58:37 +02:00 |
|
|
|
57d6489483
|
Update README.md
|
2023-07-10 19:57:20 +02:00 |
|
|
|
2e11983b40
|
Update README.md
|
2023-07-10 19:56:57 +02:00 |
|
|
|
6e93f1f6bb
|
add dynamic BSE2@GW
|
2023-07-10 14:50:16 +02:00 |
|
|
|
6d4199f989
|
add optimization in GF
|
2023-07-10 13:53:39 +02:00 |
|
|
|
06df6109fa
|
add optimization in GT
|
2023-07-10 11:53:42 +02:00 |
|
|
|
d93fbcb591
|
add optimization in BSE@GW
|
2023-07-10 11:36:45 +02:00 |
|
|
|
b851d09c48
|
GF2 BSE2 rename
|
2023-07-04 12:07:38 +02:00 |
|
|
|
d704b367bc
|
rename more files
|
2023-07-04 11:56:00 +02:00 |
|
|
|
86ae96511b
|
rename GW routines
|
2023-07-04 10:51:03 +02:00 |
|
|
|
f90a679f0c
|
rename GW routines
|
2023-07-04 10:44:20 +02:00 |
|
|
|
490dd13c0d
|
remove SOSEX
|
2023-07-04 10:37:54 +02:00 |
|
|
|
812721e5d9
|
rename GTpp routines
|
2023-07-04 10:32:47 +02:00 |
|
|
|
2fc348ebe4
|
qsGTeh
|
2023-07-04 09:27:35 +02:00 |
|
|
|
b701886e5c
|
fix 2 bugs en GTeh
|
2023-07-04 08:29:16 +02:00 |
|
|
|
1110cd6319
|
evGTeh
|
2023-07-03 23:15:07 +02:00 |
|
|
|
4f3b3102d3
|
remove numgrid
|
2023-07-03 22:33:50 +02:00 |
|
|
|
5aff287039
|
remove eDFT
|
2023-07-03 14:41:46 +02:00 |
|
|
|
989e0b9bd8
|
remove qcaml for pyscf
|
2023-07-03 14:33:48 +02:00 |
|
|
|
af5d4f4226
|
fixing antoine
|
2023-07-02 16:21:14 +02:00 |
|
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 |
|
|
|
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 |
|
|
|
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
|
1b0eaf2fba
|
add SRG in input
|
2023-03-14 14:13:33 +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
|
01b0a4d823
|
add SRG files
|
2023-03-14 14:11:01 +01:00 |
|
Antoine Marie
|
616d6747e6
|
matrix multiplication for the AOtoMO transformation
|
2023-03-14 14:09:07 +01:00 |
|
|
|
c797967170
|
optimize memory in diagonalizations
|
2023-03-13 10:14:26 +01:00 |
|
|
|
a1b4abf10a
|
fix bug in BSE2@GW
|
2023-03-13 10:10:40 +01:00 |
|
|
|
239aef1120
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2023-01-23 10:34:07 +01:00 |
|
|
|
0e32c9c65c
|
missing parameter in MP2 call was preventing qsGF2 from running
|
2023-01-23 10:12:44 +01:00 |
|
|
|
ab6a8c7357
|
fix reg in MP2
|
2023-01-12 10:20:12 +01:00 |
|
|
|
e41097e8c2
|
reversing loops in HF
|
2022-12-10 09:03:28 +01:00 |
|
|
|
b450829846
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2022-12-08 15:07:03 +01:00 |
|
|
|
8c1dcd96e1
|
change ordering of some loop to increase speed of qsGW
|
2022-12-08 15:06:18 +01:00 |
|
|
|
c130e3a352
|
fix bug in CCGW
|
2022-12-06 09:15:32 +01:00 |
|
