|
196ac67c26
|
fix bug in LDA shift
|
2020-03-31 22:15:45 +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 |
|
|
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 |
|
|
2fdc2b2978
|
print energies
|
2020-03-18 07:29:54 +01:00 |
|
|
954e6d2a29
|
RMFL20 done
|
2020-03-17 19:35:00 +01:00 |
|
|
f1b681b90a
|
commit b4 removing LZ routines
|
2020-03-16 22:08:04 +01:00 |
|
|
3502e5729e
|
workin on restricted
|
2020-03-15 16:29:43 +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 |
|