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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
|
2014-10-26 17:35:39 +01:00 |
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6998c27b6e
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Improved AO basis printing
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2014-10-26 12:46:17 +01:00 |
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0a9de3c23a
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Added s-expressions (sexplib)
|
2014-10-25 21:24:21 +02:00 |
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1d5b072775
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Removed active-virtual in qp_set_ddci
|
2014-10-24 23:36:35 +02:00 |
|
Manu
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4beca8f42d
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Starting work on DDCI
|
2014-10-24 19:28:54 +02:00 |
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de9ad72f8b
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Bug in molecule creation corrected
|
2014-10-24 12:43:23 +02:00 |
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8531d9c9a1
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Added Input_nuclei.ml
|
2014-10-24 00:42:07 +02:00 |
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708698018d
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Added Input_mo_basis.ml
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2014-10-24 00:25:15 +02:00 |
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5bbdbb6ec5
|
Improved setup scripts to auto-install curl and m4
|
2014-10-23 22:40:21 +02:00 |
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6f745a6e25
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Corrected bugs in ocaml
|
2014-10-23 14:42:14 +02:00 |
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abb8967d63
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Added Input_hartree_fock.ml
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2014-10-22 00:12:23 +02:00 |
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ede29e4284
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Added Input_full_ci.ml
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2014-10-21 23:32:47 +02:00 |
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64022d88d7
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Added Input_electrons.ml
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2014-10-21 23:23:37 +02:00 |
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c1cbf80080
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Input_cisd_sc2.ml
|
2014-10-21 22:18:57 +02:00 |
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7f76f8e2c6
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Added Input_determinants.ml
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2014-10-20 12:19:12 +02:00 |
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b07365c52f
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Added Input_cis.ml
|
2014-10-18 23:18:54 +02:00 |
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161e54ad15
|
Working on ocaml input
|
2014-10-18 00:10:25 +02:00 |
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844553e9e2
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Added bielec_integrals input in ocaml
|
2014-10-17 22:25:45 +02:00 |
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fea8dfd891
|
Updated save_for_qmcchem (mo_classif)
|
2014-10-17 15:07:07 +02:00 |
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72e59ec688
|
Improved makefile
|
2014-10-10 00:33:32 +02:00 |
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12d6f6a568
|
Added ocaml qp_run
|
2014-10-10 00:26:49 +02:00 |
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c1d8e6d29a
|
Corrected bug when reading basis set
|
2014-10-09 12:26:17 +02:00 |
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6eaadc9b0c
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Update create_ezfio_fom_xyz to add basis set name
|
2014-10-09 10:47:08 +02:00 |
|
Anthony Scemama
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72c8a93249
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Corrected NEEDED_MODULES
|
2014-10-09 10:36:29 +02:00 |
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66abccfdfb
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Bug in bitlist order corrected
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2014-10-08 13:00:25 +02:00 |
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e7b81a11de
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Added qp_print.ml
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2014-10-07 19:33:11 +02:00 |
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287a2b1ef3
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Added ocaml/opam install in setup_environment.sh
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2014-10-07 14:45:44 +02:00 |
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0fb8c3b7ae
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xyz to ezfio works
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2014-09-18 17:01:43 +02:00 |
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12c7bcf99d
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Robots.txt
|
2014-09-18 10:04:00 +02:00 |
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ad9107ec85
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Working on the basis set in xyz->ezfio
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2014-09-17 23:47:13 +02:00 |
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6955bbe816
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Modifying qp_create_ezfio_from_xyz.ml
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2014-09-17 22:15:39 +02:00 |
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61d54ffbfc
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Added Long_basis in ocaml
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2014-09-17 14:57:28 +02:00 |
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5ec739084a
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Lazy evaluation of bit_kind_size
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2014-09-17 12:34:31 +02:00 |
|
Anthony Scemama
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9bce6b8a2e
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Added default for n_int in ocaml
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2014-09-17 11:49:00 +02:00 |
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a4688e7500
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Bitmasks OK
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2014-09-17 00:39:21 +02:00 |
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5deb211473
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Renaming of ocaml modules with capital letters
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2014-09-16 23:17:22 +02:00 |
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cb509d2d93
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Changing qp_set_mo_class.ml. Not finished yet
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2014-09-16 18:58:42 +02:00 |
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7a9316df55
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Corrected create_ezfio_from_xyz.ml
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2014-09-10 15:11:40 +02:00 |
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563a8bea4d
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Added xyz types in symmetry (ocaml)
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2014-08-27 16:38:13 +02:00 |
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19fbdd88c6
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Added set_mo_class ocaml script
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2014-08-26 15:31:16 +02:00 |
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caafe823be
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Added Molecule.of_xyz_file
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2014-08-26 14:39:23 +02:00 |
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9bffc0883b
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Added molecule in ocaml
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2014-08-24 20:00:26 +02:00 |
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ef7f80016c
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Some utilities for input
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2014-08-23 17:07:47 +02:00 |
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0cdae777d5
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Function to read the basis of an element
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2014-08-23 16:18:19 +02:00 |
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256efa75b8
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Added GTOs in Ocaml
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2014-08-13 17:54:32 +02:00 |
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7c8a66c6e9
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Added cc-pVDZ basis set and periodic table data
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2014-08-13 16:00:52 +02:00 |
|
