|
|
5d5824ce14
|
ppURPA
|
2021-12-15 11:41:06 +01:00 |
|
|
|
fcf46af600
|
modif QuAcK for ppURPA
|
2021-12-13 14:30:49 +01:00 |
|
|
|
3d3806da64
|
ppURPA
|
2021-12-13 14:28:05 +01:00 |
|
|
|
1dfee1e9fa
|
set Fermi energy to zero in pp
|
2021-12-13 11:40:16 +01:00 |
|
|
|
1de6de072e
|
Ncentered version of DD
|
2021-12-07 09:57:09 +01:00 |
|
|
|
11703f2706
|
fix bug in LZc
|
2021-12-07 09:44:27 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
Clotilde Marut
|
83a4e2f68b
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2021-11-24 14:09:29 +01:00 |
|
|
|
e3f00248ee
|
fix bug for Ncentered
|
2021-11-24 14:09:12 +01:00 |
|
Clotilde Marut
|
f2021412fb
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2021-11-24 13:06:49 +01:00 |
|
|
|
1f0d426570
|
fixing bug in memory allocation
|
2021-11-24 13:06:46 +01:00 |
|
Clotilde Marut
|
de622d7e0e
|
resolving pull issue
|
2021-11-24 13:05:14 +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 |
|
Clotilde Marut
|
363bc11fa8
|
debugging ind energy for VWN
|
2021-11-23 09:17:13 +01:00 |
|
Clotilde Marut
|
210e4b5e7c
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2021-11-22 22:55:10 +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 |
|
Clotilde Marut
|
f8b7cc125d
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2021-11-10 09:48:53 +01:00 |
|
Clotilde Marut
|
d2182e22d7
|
commit for clotilde weight-dependent functionals
|
2021-11-10 09:48:33 +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 |
|
|
|
95ae0073ee
|
properly included SOSEX (still probably bugged)
|
2021-10-26 18:45:49 +02:00 |
|
|
|
954a33d07f
|
fix bug
|
2021-10-26 11:42:50 +02:00 |
|
|
|
20281b2c8d
|
4-state eDFT
|
2021-10-25 12:20:25 +02:00 |
|
