|
|
ca7f0f0171
|
Working on binary I/O
|
2022-01-11 14:50:20 +01:00 |
|
|
|
dfbbf8b329
|
Working on binary input
|
2022-01-11 13:41:13 +01:00 |
|
|
|
a0323922a8
|
Improved async DMC
|
2022-01-06 17:44:55 +01:00 |
|
|
|
5b1379fd9c
|
Implemented to_bytes in OCaml
|
2022-01-06 17:43:31 +01:00 |
|
|
|
6fe10712d0
|
Working on configure
|
2022-01-03 13:18:45 +01:00 |
|
|
|
64a6454fd7
|
Added configure.ac
|
2021-11-15 17:37:51 +01:00 |
|
|
|
8471cb050a
|
Fixed dmc_dress
|
2021-09-07 18:48:30 +02:00 |
|
|
|
2381c904db
|
Fixed bug without pseudos
|
2021-09-01 19:23:58 +02:00 |
|
|
|
4cbb4f6a2d
|
Merge branch 'master' of gitlab.com:scemama/qmcchem
|
2021-08-31 11:39:53 +02:00 |
|
|
|
6617cf09a1
|
Merge branch 'master' of gitlab.com:scemama/qmcchem
|
2021-08-26 11:41:45 +02:00 |
|
|
|
52e6ef08f8
|
Fixed det_beta_num_8 -> elec_beta_num_8 dimension in pseudo
|
2021-08-26 11:41:32 +02:00 |
|
|
|
bbb67f88b5
|
DMC dressing
|
2021-08-24 17:45:47 +02:00 |
|
|
|
f4b4f62618
|
Integrated Jastrow Mu
|
2021-07-31 11:33:20 +02:00 |
|
|
|
ccfeef0d4f
|
Added Eq refs
|
2021-07-30 18:34:45 +02:00 |
|
|
|
5e8de3e583
|
Merge /home/scemama/qmcchem_mu
|
2021-07-30 18:18:37 +02:00 |
|
|
|
5910d853a1
|
WIP Transcorrelated
|
2021-07-30 18:18:18 +02:00 |
|
|
|
1400ed3daf
|
Added Jastrow mu (giner)
|
2021-07-30 18:15:13 +02:00 |
|
|
|
1e67a3ee0c
|
Merge branch 'master' of gitlab.com:scemama/qmcchem
|
2021-07-23 23:35:58 +02:00 |
|
|
|
f05933e4f4
|
Jastrow opt
|
2021-07-23 23:35:55 +02:00 |
|
|
|
2437ffe6e4
|
Fixed H and S matrices
|
2021-07-23 23:34:08 +02:00 |
|
|
|
374cae3754
|
keep svd coefs
|
2021-06-29 15:56:10 +02:00 |
|
|
|
205a89e391
|
keep svd coefs
|
2021-06-29 15:55:53 +02:00 |
|
|
|
0898c98575
|
Fast SVD
|
2021-06-21 14:30:29 +02:00 |
|
|
|
3815c4ef35
|
Swaps in determinants
|
2021-06-07 23:41:37 +02:00 |
|
|
|
248545e558
|
DIR -> OMP
|
2021-05-31 14:01:33 +02:00 |
|
|
|
216ddc4351
|
Fixed t_DMC
|
2021-05-24 16:05:38 +02:00 |
|
|
|
8ac9bcb963
|
New scheme for pseudo explosion
|
2021-05-14 14:03:34 +02:00 |
|
|
|
2a68a494c4
|
Bug e=elec_beta_num+1,elec_num
|
2021-02-24 14:04:36 +01:00 |
|
|
|
754b8602e6
|
Installation OK now
|
2020-11-02 22:50:11 +01:00 |
|
|
|
8313af10ac
|
Update install_ocaml.sh
|
2020-11-02 22:13:40 +01:00 |
|
|
|
e1a532f578
|
Update ocaml install
|
2020-11-02 22:02:04 +01:00 |
|
|
|
ffadb3beef
|
Fix ocaml install script
|
2020-11-02 18:43:49 +01:00 |
|
|
|
82ec849839
|
Fixed C_INCLUDE_PATH
|
2020-11-02 18:37:43 +01:00 |
|
|
|
49865ef15b
|
Update ocam install script
|
2020-11-02 18:13:53 +01:00 |
|
Anthony Scemama
|
099b9ae8cc
|
Update README.md
|
2020-11-02 17:07:04 +00:00 |
|
Anthony Scemama
|
201be56c8e
|
Update README.md
|
2020-11-02 17:00:33 +00:00 |
|
|
|
7e4c64a81b
|
Minor changes
|
2020-08-26 10:41:53 +02:00 |
|
|
|
5657597900
|
Introduced psi_det_tmp
|
2020-07-17 21:19:06 +02:00 |
|
|
|
5db05a2aee
|
Add routines for CI optimization
|
2020-07-17 13:05:34 +02:00 |
|
|
|
a4f49f04c5
|
CI Overlap matrix
|
2020-07-14 15:07:17 +02:00 |
|
|
|
4ad08c8c03
|
Order blocks by block_id
|
2020-06-02 00:19:45 +02:00 |
|
|
|
89bd9d9c7f
|
Removed merging on same compute node
|
2020-06-01 23:59:27 +02:00 |
|
|
|
b389056421
|
Fixed rmin, rmax
|
2020-06-01 23:51:37 +02:00 |
|
|
|
5d715b95d1
|
Removed merging on same compute node
|
2020-06-01 23:30:07 +02:00 |
|
|
|
b837d4f346
|
Avoid pseudo explosion
|
2020-05-26 01:46:14 +02:00 |
|
|
|
9b191eaa7b
|
More precise Ylm
|
2020-05-24 03:02:00 +02:00 |
|
|
|
e9706cee7a
|
Fixed exploding energies with pseudos
|
2020-05-11 13:49:07 +02:00 |
|
|
|
f41412658e
|
Jastrow optimization script
|
2020-05-04 12:13:06 +02:00 |
|
|
|
21a3b36f79
|
Tail recursion
|
2020-04-16 00:42:51 +02:00 |
|
|
|
9fede1e06c
|
Fixed do_run
|
2020-04-15 23:59:17 +02:00 |
|
