Abdallah Ammar
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67f24016ac
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Merge branch 'master' of gitlab.com:AbdAmmar/qmcchem
Conflicts:
src/det.irp.f
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2021-05-31 15:32:55 +02:00 |
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Abdallah Ammar
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0b3e06d6ea
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befor fixing DGG
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2021-05-31 15:02:15 +02:00 |
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Abdallah Ammar
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b45010f15a
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Merge branch 'abdallah' into 'master'
Fixed DGEMM
See merge request AbdAmmar/qmcchem!1
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2021-05-31 12:49:32 +00:00 |
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715b198eaa
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Merge lpqlx139:qmcchem
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2021-05-31 14:03:02 +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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56a1b47c61
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Merge lpqlx139:qmcchem
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2021-05-31 14:00:39 +02:00 |
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df2559cf1f
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Fix DGEMM
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2021-05-31 13:57:11 +02:00 |
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Abdallah Ammar
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1239c79262
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Missing file
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2021-05-26 10:16:57 +02:00 |
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Abdallah Ammar
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1b9215d45c
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build_psi_SVD
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2021-05-26 09:39:57 +02:00 |
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Abdallah Ammar
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12d8e84ddf
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build_psi_SVD
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2021-05-26 09:34:22 +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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Abdallah Ammar
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a93803151e
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cluster: Jast opt for SCF WV
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2021-04-27 04:04:40 +02:00 |
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Abdallah Ammar
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e9962280dc
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save_cluster
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2021-04-27 03:32:12 +02:00 |
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Abdallah AMMAR
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ba1c326616
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optimize Jastrow for SCF wavefunction
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2021-04-27 02:53:46 +02:00 |
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Abdallah AMMAR
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450eb7a3d0
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optimize Jastrow for SCF wavefunction
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2021-04-27 02:48:03 +02:00 |
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Abdallah AMMAR
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b007e3757f
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optimize Jastrow for SCF wavefunction
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2021-04-27 02:38:49 +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
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2020-11-02 22:50:11 +01:00 |
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8313af10ac
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Update install_ocaml.sh
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2020-11-02 22:13:40 +01:00 |
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e1a532f578
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Update ocaml install
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2020-11-02 22:02:04 +01:00 |
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ffadb3beef
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Fix ocaml install script
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2020-11-02 18:43:49 +01:00 |
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82ec849839
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Fixed C_INCLUDE_PATH
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2020-11-02 18:37:43 +01:00 |
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49865ef15b
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Update ocam install script
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2020-11-02 18:13:53 +01:00 |
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Anthony Scemama
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099b9ae8cc
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Update README.md
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2020-11-02 17:07:04 +00:00 |
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Anthony Scemama
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201be56c8e
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Update README.md
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2020-11-02 17:00:33 +00:00 |
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7e4c64a81b
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Minor changes
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2020-08-26 10:41:53 +02:00 |
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5657597900
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Introduced psi_det_tmp
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2020-07-17 21:19:06 +02:00 |
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5db05a2aee
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Add routines for CI optimization
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2020-07-17 13:05:34 +02:00 |
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a4f49f04c5
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CI Overlap matrix
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2020-07-14 15:07:17 +02:00 |
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4ad08c8c03
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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
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2020-06-01 23:59:27 +02:00 |
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b389056421
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Fixed rmin, rmax
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2020-06-01 23:51:37 +02:00 |
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5d715b95d1
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Removed merging on same compute node
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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
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More precise Ylm
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2020-05-24 03:02:00 +02:00 |
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e9706cee7a
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Fixed exploding energies with pseudos
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2020-05-11 13:49:07 +02:00 |
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f41412658e
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Jastrow optimization script
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2020-05-04 12:13:06 +02:00 |
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21a3b36f79
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Tail recursion
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2020-04-16 00:42:51 +02:00 |
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9fede1e06c
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Fixed do_run
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2020-04-15 23:59:17 +02:00 |
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dcd4e923d4
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atexit
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2020-04-15 23:24:54 +02:00 |
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b12ac1be79
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Read all EZFIO in memory before run starts
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2020-04-15 19:25:43 +02:00 |
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5deb4bef6b
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Changed List.map to List.rev_map
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2020-04-15 14:40:33 +02:00 |
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81a329dbfb
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Merge branch 'master' of gitlab.com:scemama/qmcchem
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2020-04-15 00:09:29 +02:00 |
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ce59398727
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IRPv2
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2020-04-15 00:07:30 +02:00 |
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685e883979
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Adapted for EZFIO 2.0
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2020-04-14 19:14:21 +02:00 |
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bf18e143a4
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Generation of qmcchemrc
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2020-04-14 18:28:22 +02:00 |
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61d746713e
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Added properties_ci
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2020-04-14 18:19:51 +02:00 |
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0eb72b9bce
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Fixed walkers pool
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2019-12-17 11:22:52 +01:00 |
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0485afda6f
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Fixing walkers
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2019-12-17 11:10:34 +01:00 |
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