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8e219949b5
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Documentation in qp_create_ezfio_from_xyz.ml
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2015-01-11 15:31:26 +01:00 |
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555fba503e
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Repaired qp_run
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2015-01-10 00:28:44 +01:00 |
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292261dc2a
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Added INSTALL.md
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2015-01-09 23:52:44 +01:00 |
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e93477c205
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Better qp_edit.ml for errors in determinants
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2015-01-08 00:19:51 +01:00 |
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2365aeb4da
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save energy in ezfio
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2015-01-06 19:12:17 +01:00 |
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e3fff202b8
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Added MD5 key in AOs for check in MOs
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2014-12-26 00:17:34 +01:00 |
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177c6722ac
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Added 6-31g_star basis set
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2014-12-11 01:37:49 +01:00 |
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e2de943f6c
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Added qp_basis_clean.ml
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2014-12-11 00:54:19 +01:00 |
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a29070c1d7
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Corrected bug with D in doubles in basis files
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2014-12-09 22:17:46 +01:00 |
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4f630520d1
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Added sorting with 3 1st electrons
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2014-11-28 19:50:48 +01:00 |
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0b40cf663a
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Improved qp_edit
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2014-11-27 23:05:26 +01:00 |
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a6fa9b1fb6
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Added AO_basis_name.t
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2014-11-16 18:24:20 +01:00 |
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72eddc47ec
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Elaborated definition of basis name
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2014-11-16 18:05:04 +01:00 |
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34cdca5927
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Alternate basis in qp_create_ezfio_from_xyz
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2014-11-15 11:01:30 +01:00 |
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17b4438313
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Corrected Input_determinants.ml
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2014-11-14 11:06:31 +01:00 |
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be4baee2e8
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Now ocaml compiles again
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2014-11-12 21:58:13 +01:00 |
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a700718078
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qp_edit fails better
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2014-11-12 17:17:44 +01:00 |
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7db57da1fd
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Link in ocaml/README.rst
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2014-11-12 11:27:03 +01:00 |
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680247792d
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Add documentation to extend qp_edit
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2014-11-12 11:25:13 +01:00 |
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8e55dc9f33
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Added Hartree_fock to qp_edit
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2014-11-12 10:34:54 +01:00 |
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fbebdca621
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Added Full_CI to qp_edit
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2014-11-12 10:27:04 +01:00 |
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bab7aac3a8
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Write electrons with qp_edit
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2014-11-04 00:39:10 +01:00 |
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fb2b7966e1
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Determinants check the nb of alpha and beta electrons
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2014-11-04 00:10:17 +01:00 |
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2e895b85a4
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Input_determinants is written by qp_edit
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2014-11-03 23:08:46 +01:00 |
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323144e9e4
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Input_cisd_sc2 is written by qp_edit
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2014-11-03 22:42:39 +01:00 |
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a6d2892ab7
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Input_bi_ints is written by qp_edit
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2014-11-03 22:33:32 +01:00 |
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f9fe342c58
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Input_nuclei is written by qp_edit
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2014-11-03 22:24:40 +01:00 |
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1ffc72cc79
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Working on qp_edit...
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2014-11-03 19:33:06 +01:00 |
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aa682e3311
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Accelerated EZFIO in ocaml. === UPDATE EZFIO to 1.1.9 ===
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2014-11-03 17:37:16 +01:00 |
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57b3a7702b
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Determinants are read from rst file
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2014-11-03 15:37:02 +01:00 |
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90ccf82824
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Print ao symmetries
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2014-10-31 23:05:41 +01:00 |
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39a8d4101f
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Added read rst for Full-CI/Hartree-Fock.ml
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2014-10-31 22:21:38 +01:00 |
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a292070721
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Added read rst for Hartree-Fock.ml
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2014-10-31 22:19:39 +01:00 |
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e476d845f5
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Input_electrons.ml reads rst
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2014-10-31 19:33:29 +01:00 |
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dc29b0144c
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Input_cisd_sc2 reads rst
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2014-10-31 19:26:27 +01:00 |
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c84c7c3054
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Input.Bielec_integrals reads rst
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2014-10-31 19:23:44 +01:00 |
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6716a996cd
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
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ea1a4523c1
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Added ~mo_tot_num in MO_number.of_int
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2014-10-30 12:25:20 +01:00 |
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c65f93c67c
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Simplified tests
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2014-10-29 22:16:40 +01:00 |
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beb5e55481
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Introduces Rst_string type
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2014-10-29 22:13:03 +01:00 |
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62d3de35a2
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Printing of xyz in qp_edit
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2014-10-29 18:55:31 +01:00 |
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23695b4edb
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pretty printing of MOs
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2014-10-29 16:56:16 +01:00 |
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b45b950717
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Printing determinants with Nint > 1
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2014-10-29 00:50:59 +01:00 |
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b74a8f1035
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Working on qp_edit
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2014-10-29 00:12:45 +01:00 |
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82a285774c
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Bug in psi_det N_det psi_coef
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2014-10-28 17:16:51 +01:00 |
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523793d39f
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If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
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2014-10-27 22:08:45 +01:00 |
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dc9864e54f
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Forgot To_md5.ml in previous commits
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2014-10-27 22:00:36 +01:00 |
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dbe4ecee18
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Prepare for documentation
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2014-10-27 01:23:04 +01:00 |
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ff30a9d501
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Cleaning
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2014-10-27 01:14:18 +01:00 |
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3fd80125e4
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
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