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bbb67f88b5
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DMC dressing
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2021-08-24 17:45:47 +02:00 |
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f4b4f62618
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Integrated Jastrow Mu
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2021-07-31 11:33:20 +02:00 |
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ccfeef0d4f
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Added Eq refs
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2021-07-30 18:34:45 +02:00 |
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5e8de3e583
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Merge /home/scemama/qmcchem_mu
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2021-07-30 18:18:37 +02:00 |
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5910d853a1
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WIP Transcorrelated
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2021-07-30 18:18:18 +02:00 |
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1400ed3daf
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Added Jastrow mu (giner)
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2021-07-30 18:15:13 +02:00 |
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2437ffe6e4
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Fixed H and S matrices
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2021-07-23 23:34:08 +02:00 |
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374cae3754
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keep svd coefs
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2021-06-29 15:56:10 +02:00 |
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205a89e391
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keep svd coefs
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2021-06-29 15:55:53 +02:00 |
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0898c98575
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Fast SVD
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2021-06-21 14:30:29 +02:00 |
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3815c4ef35
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Swaps in determinants
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2021-06-07 23:41:37 +02:00 |
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248545e558
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DIR -> OMP
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2021-05-31 14:01:33 +02:00 |
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216ddc4351
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Fixed t_DMC
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2021-05-24 16:05:38 +02:00 |
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8ac9bcb963
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New scheme for pseudo explosion
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2021-05-14 14:03:34 +02:00 |
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2a68a494c4
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Bug e=elec_beta_num+1,elec_num
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2021-02-24 14:04:36 +01:00 |
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754b8602e6
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Installation OK now
|
2020-11-02 22:50:11 +01:00 |
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8313af10ac
|
Update install_ocaml.sh
|
2020-11-02 22:13:40 +01:00 |
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e1a532f578
|
Update ocaml install
|
2020-11-02 22:02:04 +01:00 |
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ffadb3beef
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Fix ocaml install script
|
2020-11-02 18:43:49 +01:00 |
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82ec849839
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Fixed C_INCLUDE_PATH
|
2020-11-02 18:37:43 +01:00 |
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49865ef15b
|
Update ocam install script
|
2020-11-02 18:13:53 +01:00 |
|
Anthony Scemama
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099b9ae8cc
|
Update README.md
|
2020-11-02 17:07:04 +00:00 |
|
Anthony Scemama
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201be56c8e
|
Update README.md
|
2020-11-02 17:00:33 +00:00 |
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7e4c64a81b
|
Minor changes
|
2020-08-26 10:41:53 +02:00 |
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5657597900
|
Introduced psi_det_tmp
|
2020-07-17 21:19:06 +02:00 |
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5db05a2aee
|
Add routines for CI optimization
|
2020-07-17 13:05:34 +02:00 |
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a4f49f04c5
|
CI Overlap matrix
|
2020-07-14 15:07:17 +02:00 |
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4ad08c8c03
|
Order blocks by block_id
|
2020-06-02 00:19:45 +02:00 |
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89bd9d9c7f
|
Removed merging on same compute node
|
2020-06-01 23:59:27 +02:00 |
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b389056421
|
Fixed rmin, rmax
|
2020-06-01 23:51:37 +02:00 |
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|
5d715b95d1
|
Removed merging on same compute node
|
2020-06-01 23:30:07 +02:00 |
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|
b837d4f346
|
Avoid pseudo explosion
|
2020-05-26 01:46:14 +02:00 |
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9b191eaa7b
|
More precise Ylm
|
2020-05-24 03:02:00 +02:00 |
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|
e9706cee7a
|
Fixed exploding energies with pseudos
|
2020-05-11 13:49:07 +02:00 |
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|
f41412658e
|
Jastrow optimization script
|
2020-05-04 12:13:06 +02:00 |
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21a3b36f79
|
Tail recursion
|
2020-04-16 00:42:51 +02:00 |
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9fede1e06c
|
Fixed do_run
|
2020-04-15 23:59:17 +02:00 |
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|
dcd4e923d4
|
atexit
|
2020-04-15 23:24:54 +02:00 |
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|
|
b12ac1be79
|
Read all EZFIO in memory before run starts
|
2020-04-15 19:25:43 +02:00 |
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|
|
5deb4bef6b
|
Changed List.map to List.rev_map
|
2020-04-15 14:40:33 +02:00 |
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|
81a329dbfb
|
Merge branch 'master' of gitlab.com:scemama/qmcchem
|
2020-04-15 00:09:29 +02:00 |
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|
ce59398727
|
IRPv2
|
2020-04-15 00:07:30 +02:00 |
|
|
|
685e883979
|
Adapted for EZFIO 2.0
|
2020-04-14 19:14:21 +02:00 |
|
|
|
bf18e143a4
|
Generation of qmcchemrc
|
2020-04-14 18:28:22 +02:00 |
|
|
|
61d746713e
|
Added properties_ci
|
2020-04-14 18:19:51 +02:00 |
|
|
|
0eb72b9bce
|
Fixed walkers pool
|
2019-12-17 11:22:52 +01:00 |
|
|
|
0485afda6f
|
Fixing walkers
|
2019-12-17 11:10:34 +01:00 |
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|
|
2cc2d713bc
|
Fixed scheduler bug
|
2019-12-17 09:08:39 +01:00 |
|
|
|
4e9d9f0da4
|
Option bug in qmcchem edit
|
2019-12-16 19:24:58 +01:00 |
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|
|
161900c87a
|
Bug fixes
|
2019-10-01 10:58:43 +02:00 |
|
