|
|
2c3a25e20a
|
Cleaned sorting
|
2021-05-31 10:45:37 +02:00 |
|
|
|
c4a91c78c9
|
Fix gfortrab compilation
|
2021-05-31 08:28:00 +02:00 |
|
|
|
32e2afca90
|
Using Intel IPP for sorting
|
2021-05-31 01:49:34 +02:00 |
|
|
|
c226ffd9df
|
forgot file
|
2021-05-16 11:24:05 +02:00 |
|
|
|
7d39c58ea9
|
Fixed get_phase_qp_to_cfg
|
2021-04-17 02:03:31 +02:00 |
|
|
|
8102d43aff
|
Removed internal reads in zmq
|
2021-03-31 13:36:42 +02:00 |
|
|
|
1d148f84bb
|
erf -> derf
|
2021-03-21 21:06:41 +01:00 |
|
|
|
76b10b9bf2
|
WIP
|
2021-01-12 14:23:33 +01:00 |
|
|
|
6d33e6ce81
|
Moved selection_weight
|
2020-12-23 02:46:27 +01:00 |
|
|
|
aeed0f7f3b
|
Fixed svd
|
2020-12-23 02:46:01 +01:00 |
|
|
|
a97ca302c7
|
Fixed svd
|
2020-12-23 02:45:20 +01:00 |
|
|
|
fa2102c8d7
|
Moved selection_weight
|
2020-12-23 02:44:28 +01:00 |
|
|
|
b89f53f40b
|
Remove possible division by zero
|
2020-12-08 22:05:23 +01:00 |
|
|
|
7c100a1a2d
|
Symmetry
|
2020-11-11 15:51:19 +01:00 |
|
|
|
6c930b70f5
|
Added restoration of symmetry
|
2020-11-11 01:12:52 +01:00 |
|
|
|
88b798fe22
|
Added randomized SVD routines
|
2020-09-30 20:48:27 +02:00 |
|
|
|
82e4299ad6
|
Introduced nxn diagonalization for PT2
|
2020-09-23 18:58:07 +02:00 |
|
|
|
ae01d339df
|
Moved lin_dep_cutoff
|
2020-06-04 18:42:44 +02:00 |
|
|
|
75891f14b7
|
Linear dependencies cutoff
|
2020-05-25 11:31:28 +02:00 |
|
|
|
9c52a612dd
|
Interatomic distance
|
2020-05-25 09:29:57 +02:00 |
|
|
|
512525508b
|
Fixed division by zero in RSDFT
|
2020-05-20 11:45:41 +02:00 |
|
Emmanuel Giner
|
e864eb1cf3
|
added the possibility to use no_vvvv integrals from EZFIO
|
2020-05-11 16:04:16 +02:00 |
|
Emmanuel Giner
|
61df4e01df
|
added shank
|
2020-04-30 19:35:21 +02:00 |
|
Emmanuel Giner
|
b0823fe003
|
added shank
|
2020-04-30 19:14:50 +02:00 |
|
Emmanuel Giner
|
32030bc9c6
|
added doc for prim_in_r
|
2020-04-24 16:14:59 +02:00 |
|
Emmanuel Giner
|
792c685df3
|
added prim_in_r
|
2020-04-24 16:12:25 +02:00 |
|
|
|
15ab29206c
|
Fixed type conversions
|
2019-12-03 00:15:01 +01:00 |
|
|
|
eb3a8a679c
|
Working on periodic
|
2019-12-02 19:25:35 +01:00 |
|
|
|
fe56579ae4
|
Safe lapack calls with int32
|
2019-11-21 09:56:30 +01:00 |
|
|
|
0f8ea82d68
|
Don't recompute 1st Davidson iteration
|
2019-11-18 15:56:26 +01:00 |
|
Emmanuel Giner LCT
|
9ba571a910
|
removed generators bitmaks, and casscf with not continuous orbital windows is working
|
2019-10-24 19:02:42 +02:00 |
|
|
|
edd2276b75
|
Fixed usleep
|
2019-07-09 17:33:44 +02:00 |
|
|
|
1120d572fa
|
Cleaning allocation of string
|
2019-07-09 17:18:05 +02:00 |
|
|
|
3763767f77
|
Fix bug with deterministic PT2
|
2019-07-09 13:40:06 +02:00 |
|
|
|
24d9745056
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
