|
|
1ff2505f03
|
Removed Schwartz screening
|
2020-09-25 16:00:20 +02:00 |
|
|
|
0094b36c86
|
Changed sign of exchange matrix
|
2020-04-20 02:06:49 +02:00 |
|
|
|
9660eed87f
|
Preparing tests for Erf integrals
|
2020-03-26 16:24:41 +01:00 |
|
|
|
be8b2d8b2b
|
Fixed DIIS
|
2019-12-05 15:10:14 +01:00 |
|
|
|
acb2314be4
|
Adapt for Notebooks
|
2019-12-02 14:58:48 +01:00 |
|
|
|
bb8654b17c
|
Debugging
|
2019-11-20 16:42:28 +01:00 |
|
|
|
08e41378dd
|
Rephasing
|
2019-11-14 10:58:57 +01:00 |
|
|
|
72307bcec8
|
[@tailcall] statements
|
2019-09-10 18:39:14 +02:00 |
|
|
|
e7780804bf
|
CAS+EN OK
|
2019-03-18 23:38:01 +01:00 |
|
|
|
2c8a303e40
|
Added MP2
|
2019-03-18 12:41:32 +01:00 |
|
|
|
aec8128889
|
Better guess
|
2019-03-05 01:12:13 +01:00 |
|
|
|
c9c039c2fe
|
Improved Huckel guess
|
2019-03-05 00:55:08 +01:00 |
|
|
|
b72a1e251e
|
Added Hartree-Fock guess with projection
|
2019-03-04 19:01:54 +01:00 |
|
|
|
6e68eef645
|
A lot of cleaning in HF
|
2019-03-01 21:56:46 +01:00 |
|
|
|
bdb547c346
|
Cleaned RHF
|
2019-03-01 11:47:13 +01:00 |
|
|
|
9a46fe36a4
|
Sparse vectors
|
2019-02-27 21:28:56 +01:00 |
|
|
|
56e146f790
|
Open-shell FCI OK
|
2019-02-26 12:47:23 +01:00 |
|
|
|
b83b23913e
|
ROHF OK
|
2019-02-26 12:05:14 +01:00 |
|
|
|
4452d445f5
|
Working on parallelism
|
2019-02-25 14:37:20 +01:00 |
|
|
|
47691d0a0a
|
Determinant space OK
|
2019-02-20 19:43:16 +01:00 |
|
|
|
ccb4967993
|
Cleaned AO Basis
|
2019-02-20 18:24:44 +01:00 |
|
|
|
8454863e91
|
Cleaned simulation
|
2019-02-20 18:15:15 +01:00 |
|
|
|
4f41af9e31
|
Four-idx transformation
|
2018-07-20 16:10:20 +02:00 |
|
|
|
955f9d014b
|
Added tests for AOBasis
|
2018-07-05 00:39:44 +02:00 |
|
|
|
125e5dac4c
|
Introduced Alcotest
|
2018-07-04 20:24:57 +02:00 |
|
|
|
4dec632e5a
|
Introduced difference of Fock matrices for SCF convergence
|
2018-07-04 19:23:19 +02:00 |
|
|
|
871cb2b6d8
|
Accelerated SCF
|
2018-07-04 18:42:26 +02:00 |
|
|
|
26bcd62db4
|
Added small_core function
|
2018-07-04 18:08:38 +02:00 |
|
|
|
f94a5ac268
|
Nuclei for T2
|
2018-06-29 16:04:40 +02:00 |
|
|
|
8ded68a447
|
Added stream in Four_idx
|
2018-06-28 14:43:24 +02:00 |
|
|
|
e4a3e1da97
|
Fixed overflow in Boys function
|
2018-06-27 13:13:59 +02:00 |
|
|
|
c1a53f40e8
|
Added MatrixOnBasis
|
2018-06-13 19:03:42 +02:00 |
|
|
|
9e5933f0d0
|
Introduced AOBasis
|
2018-06-13 17:49:58 +02:00 |
|
|
|
63f0b379de
|
Accelerated FourIdxStorage
|
2018-06-01 10:26:22 +02:00 |
|
|
|
15390759f9
|
Accelerated RHF
|
2018-05-31 18:50:34 +02:00 |
|
|
|
e81a48dc73
|
Huckel guess and DIIS OK
|
2018-05-31 17:48:54 +02:00 |
|
|
|
3482e02695
|
Working on DIIS
|
2018-05-31 16:46:45 +02:00 |
|
