LCPQ
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qmcchem
mirror of https://gitlab.com/scemama/qmcchem.git
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228 Commits 8 Branches 2 Tags 1.8 MiB
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228 Commits

Author SHA1 Message Date
Anthony Scemama 0a8867cc81 Fixed dimension 2021-06-20 00:45:40 +02:00
Anthony Scemama 4c69f202e5 Merge gitlab.com:abdammar/qmcchem into abdallah 2021-06-09 01:47:49 +02:00
Anthony Scemama 3815c4ef35 Swaps in determinants 2021-06-07 23:41:37 +02:00
Abdallah Ammar 67f24016ac Merge branch 'master' of gitlab.com:AbdAmmar/qmcchem 
Conflicts:
	src/det.irp.f
 2021-05-31 15:32:55 +02:00
Abdallah Ammar 0b3e06d6ea befor fixing DGG 2021-05-31 15:02:15 +02:00
Abdallah Ammar b45010f15a Merge branch 'abdallah' into 'master' 
Fixed DGEMM

See merge request AbdAmmar/qmcchem!1
 2021-05-31 12:49:32 +00:00
Anthony Scemama 715b198eaa Merge lpqlx139:qmcchem 2021-05-31 14:03:02 +02:00
Anthony Scemama 248545e558 DIR -> OMP 2021-05-31 14:01:33 +02:00
Anthony Scemama 56a1b47c61 Merge lpqlx139:qmcchem 2021-05-31 14:00:39 +02:00
Anthony Scemama df2559cf1f Fix DGEMM 2021-05-31 13:57:11 +02:00
Abdallah Ammar 1239c79262 Missing file 2021-05-26 10:16:57 +02:00
Abdallah Ammar 1b9215d45c build_psi_SVD 2021-05-26 09:39:57 +02:00
Abdallah Ammar 12d8e84ddf build_psi_SVD 2021-05-26 09:34:22 +02:00
Anthony Scemama 216ddc4351 Fixed t_DMC 2021-05-24 16:05:38 +02:00
Anthony Scemama 8ac9bcb963 New scheme for pseudo explosion 2021-05-14 14:03:34 +02:00
Abdallah Ammar a93803151e cluster: Jast opt for SCF WV 2021-04-27 04:04:40 +02:00
Abdallah Ammar e9962280dc save_cluster 2021-04-27 03:32:12 +02:00
Abdallah AMMAR ba1c326616 optimize Jastrow for SCF wavefunction 2021-04-27 02:53:46 +02:00
Abdallah AMMAR 450eb7a3d0 optimize Jastrow for SCF wavefunction 2021-04-27 02:48:03 +02:00
Abdallah AMMAR b007e3757f optimize Jastrow for SCF wavefunction 2021-04-27 02:38:49 +02:00
Anthony Scemama 2a68a494c4 Bug e=elec_beta_num+1,elec_num 2021-02-24 14:04:36 +01:00
Anthony Scemama 754b8602e6 Installation OK now 2020-11-02 22:50:11 +01:00
Anthony Scemama 8313af10ac Update install_ocaml.sh 2020-11-02 22:13:40 +01:00
Anthony Scemama e1a532f578 Update ocaml install 2020-11-02 22:02:04 +01:00
Anthony Scemama ffadb3beef Fix ocaml install script 2020-11-02 18:43:49 +01:00
Anthony Scemama 82ec849839 Fixed C_INCLUDE_PATH 2020-11-02 18:37:43 +01:00
Anthony Scemama 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
Anthony Scemama 7e4c64a81b Minor changes 2020-08-26 10:41:53 +02:00
Anthony Scemama 5657597900 Introduced psi_det_tmp 2020-07-17 21:19:06 +02:00
Anthony Scemama 5db05a2aee Add routines for CI optimization 2020-07-17 13:05:34 +02:00
Anthony Scemama a4f49f04c5 CI Overlap matrix 2020-07-14 15:07:17 +02:00
Anthony Scemama 4ad08c8c03 Order blocks by block_id 2020-06-02 00:19:45 +02:00
Anthony Scemama 89bd9d9c7f Removed merging on same compute node 2020-06-01 23:59:27 +02:00
Anthony Scemama b389056421 Fixed rmin, rmax 2020-06-01 23:51:37 +02:00
Anthony Scemama 5d715b95d1 Removed merging on same compute node 2020-06-01 23:30:07 +02:00
Anthony Scemama b837d4f346 Avoid pseudo explosion 2020-05-26 01:46:14 +02:00
Anthony Scemama 9b191eaa7b More precise Ylm 2020-05-24 03:02:00 +02:00
Anthony Scemama e9706cee7a Fixed exploding energies with pseudos 2020-05-11 13:49:07 +02:00
Anthony Scemama f41412658e Jastrow optimization script 2020-05-04 12:13:06 +02:00
Anthony Scemama 21a3b36f79 Tail recursion 2020-04-16 00:42:51 +02:00
Anthony Scemama 9fede1e06c Fixed do_run 2020-04-15 23:59:17 +02:00
Anthony Scemama dcd4e923d4 atexit 2020-04-15 23:24:54 +02:00
Anthony Scemama b12ac1be79 Read all EZFIO in memory before run starts 2020-04-15 19:25:43 +02:00
Anthony Scemama 5deb4bef6b Changed List.map to List.rev_map 2020-04-15 14:40:33 +02:00
Anthony Scemama 81a329dbfb Merge branch 'master' of gitlab.com:scemama/qmcchem 2020-04-15 00:09:29 +02:00
Anthony Scemama ce59398727 IRPv2 2020-04-15 00:07:30 +02:00
Anthony Scemama 685e883979 Adapted for EZFIO 2.0 2020-04-14 19:14:21 +02:00
Anthony Scemama bf18e143a4 Generation of qmcchemrc 2020-04-14 18:28:22 +02:00