10
1
mirror of https://github.com/pfloos/quack synced 2024-12-25 05:43:41 +01:00
Commit Graph

47 Commits

Author SHA1 Message Date
f00215d9ad more clean up 2021-11-30 09:35:04 +01:00
1f0d426570 fixing bug in memory allocation 2021-11-24 13:06:46 +01:00
aadf942f83 curvature corrected functional revisited 2021-11-24 10:25:48 +01:00
20281b2c8d 4-state eDFT 2021-10-25 12:20:25 +02:00
372a1a3b0e dipole in UKS 2021-03-25 11:05:56 +01:00
6e82622670 make UKS easier 2021-02-15 22:31:41 +01:00
0f28af6d50 Vxc in GW 2021-02-15 17:27:06 +01:00
722d74ae17 fix KS 2021-02-14 22:24:52 +01:00
96e3dfe5e0 guess mix in eDFT 2021-01-31 23:24:25 +01:00
e1bb48eac8 fix eDFT for fractional spin 2021-01-26 21:28:05 +01:00
bad6a5a51f merge eDFT in QuAcK 2020-10-14 09:44:03 +02:00
cb2f4bc24b remove old dft grid 2020-10-14 09:27:42 +02:00
92ba237c47 rm xcinfo 2020-10-13 20:59:41 +02:00
a5bd9c218b ninja 2020-10-13 13:44:24 +02:00
69a0b5193d slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +02:00
2ea01fd77e scaling N-centered 2020-09-29 11:47:18 +02:00
Clotilde Marut
a96719d0c2 scaling of N-centered 2020-09-29 09:43:01 +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
f3e7222e49 looking for a bug 2020-07-04 14:32:06 +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
c081a2664a starting modifying code for parameters of CC functional 2020-07-02 15:40:30 +02:00
04d1d790f8 starting working on fundamental gap with cloclo 2020-06-23 15:59:19 +02:00
2ce6b12854 Three-state extension and MOM 2020-04-26 23:17:27 +02:00
ca2186bc6f remove GIC print 2020-04-09 21:58:10 +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
af9660b004 fix bug in RMFL20 2020-03-31 12:39:26 +02:00
f7fa1de9b3 shuffle SCF 2020-03-30 17:50:07 +02:00
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
a8d26d6e36 numgrid test 2020-03-23 17:26:12 +01:00
002e653cbb fix bug in eDFT 2020-03-23 08:53:19 +01:00
d0020765fc moved Cx in parameters 2020-03-18 16:06:29 +01:00
404746ad04 LIM 2020-03-18 11:10:21 +01:00
3502e5729e workin on restricted 2020-03-15 16:29:43 +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
c477b848ac basis correction 2019-07-09 16:17:10 +02:00
3ee4b0855a xcDFT -> eDFT 2019-03-19 11:33:49 +01:00