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97e47f8a85
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Accelerated qmcchem result
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2022-01-12 12:48:08 +01:00 |
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6798019161
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Binary output
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2022-01-11 22:19:11 +01:00 |
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ca7f0f0171
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Working on binary I/O
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2022-01-11 14:50:20 +01:00 |
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dfbbf8b329
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Working on binary input
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2022-01-11 13:41:13 +01:00 |
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a0323922a8
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Improved async DMC
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2022-01-06 17:44:55 +01:00 |
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5b1379fd9c
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Implemented to_bytes in OCaml
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2022-01-06 17:43:31 +01:00 |
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6fe10712d0
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Working on configure
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2022-01-03 13:18:45 +01:00 |
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64a6454fd7
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Added configure.ac
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2021-11-15 17:37:51 +01:00 |
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8471cb050a
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Fixed dmc_dress
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2021-09-07 18:48:30 +02:00 |
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2381c904db
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Fixed bug without pseudos
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2021-09-01 19:23:58 +02:00 |
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4cbb4f6a2d
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Merge branch 'master' of gitlab.com:scemama/qmcchem
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2021-08-31 11:39:53 +02:00 |
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6617cf09a1
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Merge branch 'master' of gitlab.com:scemama/qmcchem
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2021-08-26 11:41:45 +02:00 |
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52e6ef08f8
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Fixed det_beta_num_8 -> elec_beta_num_8 dimension in pseudo
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2021-08-26 11:41:32 +02:00 |
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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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1e67a3ee0c
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Merge branch 'master' of gitlab.com:scemama/qmcchem
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2021-07-23 23:35:58 +02:00 |
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f05933e4f4
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Jastrow opt
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2021-07-23 23:35:55 +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
|
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
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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
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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
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Add routines for CI optimization
|
2020-07-17 13:05:34 +02:00 |
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a4f49f04c5
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CI Overlap matrix
|
2020-07-14 15:07:17 +02:00 |
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4ad08c8c03
|
Order blocks by block_id
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2020-06-02 00:19:45 +02:00 |
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89bd9d9c7f
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Removed merging on same compute node
|
2020-06-01 23:59:27 +02:00 |
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b389056421
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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
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Avoid pseudo explosion
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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
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Fixed exploding energies with pseudos
|
2020-05-11 13:49:07 +02:00 |
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f41412658e
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Jastrow optimization script
|
2020-05-04 12:13:06 +02:00 |
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