Francois Coppens
9d7c73ace4
First attempt at replacing SM-calls to QMCKL/SMW calls.
...
- Doing QMCkl/SM_slagels splitting of a single SM update works.
TODO:
- Make it more efficient in terms of array handling
- Restructure calling routing above so all updates can be sent to QMCKL/SMW in one go.
2021-10-11 15:38:12 +02:00
d099c0e16d
Fixed compilation
2021-09-27 11:18:14 +02:00
b33952fcec
added context
2021-09-23 15:50:50 +02:00
Abdallah Ammar
7591af6ca9
Removed use qmckl from simulation.
2021-09-23 15:31:28 +02:00
Abdallah Ammar
cb46a0ff1d
Added QMCkl to QMC=CHEM as a submodule.
2021-09-23 15:28:33 +02:00
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
dcd4e923d4
atexit
2020-04-15 23:24:54 +02:00
