|
|
cd3304aef8
|
Fixed parser
|
2020-02-06 11:10:18 +01:00 |
|
|
|
13fcc8e6fa
|
Improved GAMESS/US parser
|
2020-02-05 12:15:47 +01:00 |
|
|
|
3991f7e212
|
Revert changes + make clean
|
2020-01-20 09:42:16 +01:00 |
|
|
|
a5bde36dcc
|
Fixing bug on mac
|
2020-01-17 11:26:03 +01:00 |
|
|
|
acb2314be4
|
Adapt for Notebooks
|
2019-12-02 14:58:48 +01:00 |
|
|
|
bb8654b17c
|
Debugging
|
2019-11-20 16:42:28 +01:00 |
|
|
|
0462e19117
|
Removed duplicated code
|
2019-10-24 11:25:49 +02:00 |
|
|
|
72307bcec8
|
[@tailcall] statements
|
2019-09-10 18:39:14 +02:00 |
|
|
|
16a0fbacaa
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2019-08-21 23:16:45 +02:00 |
|
|
|
91a2ec1288
|
Introduced phantom types for Bohr/Angstrom
|
2019-06-18 14:29:57 +02:00 |
|
|
|
d1efe67e5a
|
Working on f12.
|
2019-05-07 17:00:44 +02:00 |
|
|
|
a0b84249ec
|
Accelerated direct FCI
|
2019-04-05 10:34:47 +02:00 |
|
|
|
e64e6c73dc
|
Parallel and single-core give exact same result
|
2019-04-04 14:35:13 +02:00 |
|
|
|
33387b6c24
|
Memory mapped 4idx
|
2019-03-29 17:38:19 +01:00 |
|
|
|
69faafb6f7
|
FCIF12 OK for 2 electrons
|
2019-03-26 18:02:22 +01:00 |
|
|
|
0e34cde735
|
Generalized F12
|
2019-03-26 10:38:50 +01:00 |
|
|
|
99f5fe0aef
|
F12 matrix built as a stream
|
2019-03-25 16:50:36 +01:00 |
|
|
|
e63bec19d1
|
Fixed expo_s and gamma
|
2019-03-25 15:47:44 +01:00 |
|
|
|
7fbab4236f
|
F12 seems ok
|
2019-03-25 15:20:01 +01:00 |
|
|
|
075455fc9c
|
Fixed bug in F12 integrals
|
2019-03-25 10:54:23 +01:00 |
|
|
|
e21aea2b16
|
Merged
|
2019-03-25 09:17:13 +01:00 |
|
|
|
0a6b8e30a4
|
Fixed f12 integrals
|
2019-03-23 14:54:59 +01:00 |
|
|
|
3874dd1d95
|
Moved 4-idx into FourIndex.mli
|
2019-03-21 00:44:10 +01:00 |
|
|
|
4c5bade8fb
|
CAS+EN2 in the presence of auxiliary basis OK
|
2019-03-20 19:18:36 +01:00 |
|
|
|
98d213a0ad
|
CAS+EN2 works for multiple determinants
|
2019-03-19 15:05:58 +01:00 |
|
|
|
bb0b52f4ea
|
F12 integrals
|
2019-03-13 22:02:08 +01:00 |
|
|
|
56839c3332
|
Added Zero_m_parameters
|
2019-03-12 14:07:59 +01:00 |
|
|
|
8bfee5f8cf
|
Cleaned TwoElectronRRVectorized.ml
|
2019-03-12 13:48:55 +01:00 |
|
|
|
db00f8e27f
|
Cleaning in TwoElectronRR.ml
|
2019-03-12 13:23:26 +01:00 |
|
|
|
6d78d155f4
|
Added functor for Two-electron integrals
|
2019-03-08 17:47:58 +01:00 |
|
|
|
b72a1e251e
|
Added Hartree-Fock guess with projection
|
2019-03-04 19:01:54 +01:00 |
|
|
|
58e1be95e5
|
Parallelized FCI and 4idx
|
2019-03-02 18:50:12 +01:00 |
|
|
|
56e146f790
|
Open-shell FCI OK
|
2019-02-26 12:47:23 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
d954d5ecdb
|
Parallel integrals with Parmap and Zmq
|
2018-06-01 14:42:47 +02:00 |
|
