|
|
bd570b19c1
|
fix bug restore_symmetry
|
2023-07-17 17:05:48 +02:00 |
|
|
|
6881a65994
|
Fix possible float_of_string: 0.160099927795302-102 error
|
2023-06-22 13:34:36 +02:00 |
|
|
|
4d9e28438c
|
Improved I/O in CCSD
continuous-integration/drone/push Build is failing
|
2023-06-12 14:05:36 +02:00 |
|
|
|
6289508c1e
|
Swapped indices in CCSD(T)
|
2023-05-13 13:54:24 +02:00 |
|
|
|
c80ebe27b8
|
Introducing Cholesky-decomposed SCF
continuous-integration/drone/push Build is failing
|
2023-04-28 11:39:53 +02:00 |
|
|
|
2b57c07282
|
more efficient restore symmetry
|
2023-02-25 01:37:41 +01:00 |
|
eginer
|
5bd19df0bc
|
added tc_bi_ortho
|
2023-02-07 17:07:49 +01:00 |
|
Emmanuel Giner
|
ca2b58b495
|
fixed two rdms
|
2021-06-03 14:57:45 +02:00 |
|
|
|
76b10b9bf2
|
WIP
|
2021-01-12 14:23:33 +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 |
|
|
|
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 |
|
|
|
24d9745056
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
