|
|
b83b23913e
|
ROHF OK
|
2019-02-26 12:05:14 +01:00 |
|
|
|
4452d445f5
|
Working on parallelism
|
2019-02-25 14:37:20 +01:00 |
|
|
|
61c380f31e
|
Added Command_line module
|
2019-02-25 14:36:59 +01:00 |
|
|
|
ecf61058f9
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
|
|
|
f2794fa54e
|
FCI OK
|
2019-02-22 00:18:32 +01:00 |
|
|
|
47691d0a0a
|
Determinant space OK
|
2019-02-20 19:43:16 +01:00 |
|
|
|
e634e84e87
|
Spindet_space ok with frozen core
|
2019-02-20 18:28:03 +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 |
|
|
|
b858e8a4b8
|
Added Anderson's algorithm
|
2019-02-19 17:36:07 +01:00 |
|
|
|
cc000f6bba
|
Double excitations
|
2019-02-18 19:45:41 +01:00 |
|
|
|
f94f54e4d9
|
Single excitations
|
2019-02-18 15:39:26 +01:00 |
|
|
|
13921fef0a
|
Single/Double excitation operators
|
2019-02-18 12:41:54 +01:00 |
|
|
|
add68968b6
|
Double excitation operators
|
2019-02-16 11:05:38 +01:00 |
|
|
|
1c5cca608f
|
Single excitation operator
|
2019-02-16 10:36:56 +01:00 |
|
|
|
e34208f00f
|
Documentation
|
2019-02-16 10:21:54 +01:00 |
|
|
|
6711bc6b99
|
Fixed tests in determinants
|
2019-02-16 10:09:42 +01:00 |
|
|
|
796c696a8a
|
Working on determinants
|
2019-02-15 23:37:52 +01:00 |
|
|
|
7dbbf1a352
|
Improved Spindeterminant
|
2019-02-15 23:11:37 +01:00 |
|
|
|
13005634fb
|
Creation/Annihilation operators
|
2019-02-15 16:25:47 +01:00 |
|
|
|
5b0f7b1ce5
|
Working on determinants
|
2019-02-15 13:48:48 +01:00 |
|
|
|
c8c00e1cf9
|
Fixed makefile for doc
|
2019-02-15 11:08:10 +01:00 |
|
|
|
de9ed73735
|
Merge olympe.calmip.univ-toulouse.fr:/users/p18005/scemama/tmpdir/QCaml
|
2019-01-15 15:18:22 +01:00 |
|
|
|
e250864a19
|
Minor changes
|
2019-01-15 15:18:01 +01:00 |
|
|
|
a194a1d61f
|
Choosing MPI or not at configuration
|
2019-01-15 15:17:34 +01:00 |
|
|
|
881db3a586
|
Better load balancing
|
2018-10-23 16:11:15 +02:00 |
|
|
|
56c8737019
|
Optimized parallel ERI
|
2018-10-23 14:37:02 +02:00 |
|
|
|
1d4560418e
|
Hartree-Fock is parallel
|
2018-10-23 13:39:06 +02:00 |
|
|
|
60b4bc6713
|
Ordering is preserved
|
2018-10-22 19:10:38 +02:00 |
|
|
|
b95b80000c
|
Farm works
|
2018-10-22 17:53:13 +02:00 |
|
|
|
4bcab0647a
|
Changed input list in stream
|
2018-10-22 13:39:02 +02:00 |
|
|
|
758c65e31c
|
Farm works
|
2018-10-22 13:12:43 +02:00 |
|
|
|
45882e28b1
|
Forgot files
|
2018-10-21 23:54:28 +02:00 |
|
|
|
5195c28950
|
Debugging Farm
|
2018-10-21 23:52:41 +02:00 |
|
|
|
937d75c752
|
Broadcasts
|
2018-10-17 18:48:39 +02:00 |
|
|
|
ee52c024e4
|
Working on broadcasts
|
2018-10-17 11:58:13 +02:00 |
|
|
|
0baf509285
|
Dot product OK
|
2018-10-17 11:44:28 +02:00 |
|
|
|
224a87d422
|
Distributed vector
|
2018-10-17 10:38:07 +02:00 |
|
|
|
2ffd82436d
|
Update configure
|
2018-10-17 10:15:02 +02:00 |
|
|
|
e6c597deeb
|
Scatter OK
|
2018-10-17 00:56:14 +02:00 |
|
|
|
be47e1c9c3
|
Working on parallel
|
2018-10-16 19:09:00 +02:00 |
|
|
|
408b7692a6
|
Initiated parallel
|
2018-10-16 00:27:58 +02:00 |
|
|
|
883e369b4e
|
Fixed 4-idx
|
2018-08-05 00:31:48 +02:00 |
|
|
|
34a18bc529
|
Forgot file
|
2018-08-04 23:18:32 +02:00 |
|
|
|
9ff27d2639
|
Added sign in determinants
|
2018-07-20 19:02:56 +02:00 |
|
|
|
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 |
|
Anthony Scemama
|
381a22d499
|
Add LICENSE
|
2018-07-04 18:28:17 +00:00 |
|
|
|
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 |
|
