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9fd9159f04
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Update scripts for irpf90 and ezfio
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2014-11-04 01:03:50 +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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4bae97159b
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Improved setup_environment.sh
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2014-10-29 22:25:30 +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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b983563551
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Corrected S^2 eigenfunction bug
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2014-10-28 17:56:29 +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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3f8f8da2ae
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Added VDZ basis set
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2014-10-27 22:19:48 +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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adadc45efa
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Added lock on selection buffer
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2014-10-27 15:33:22 +01:00 |
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f95fee22bf
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Checking map_integrals.irp.f
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2014-10-27 12:40:30 +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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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)
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2014-10-25 21:24:21 +02:00 |
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1d5b072775
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Removed active-virtual in qp_set_ddci
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2014-10-24 23:36:35 +02:00 |
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Manu
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4beca8f42d
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Starting work on DDCI
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2014-10-24 19:28:54 +02:00 |
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de9ad72f8b
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Bug in molecule creation corrected
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2014-10-24 12:43:23 +02:00 |
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0203b8cb71
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Added ANO basis sets
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2014-10-24 12:33:41 +02:00 |
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Anthony Scemama
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428bbdfe65
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Merge pull request #16 from TApplencourt/master
Now good basis file
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2014-10-24 11:29:55 +02:00 |
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Thomas Applencourt
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7f482ca95c
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Now good basis file
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2014-10-24 10:58:30 +02:00 |
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8531d9c9a1
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Added Input_nuclei.ml
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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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11663c96da
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Improved setup scripts
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2014-10-23 23:44:46 +02:00 |
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Anthony Scemama
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9b83d42ba7
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Merge pull request #15 from TApplencourt/master
Basis + Format mo_classif
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2014-10-23 22:51:20 +02:00 |
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5bbdbb6ec5
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Improved setup scripts to auto-install curl and m4
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2014-10-23 22:40:21 +02:00 |
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Thomas Applencourt
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7613956051
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Basis name corection
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2014-10-23 19:10:19 +02:00 |
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Thomas Applencourt
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0cbf2dd102
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Merge branch 'master' of https://github.com/TApplencourt/quantum_package
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2014-10-23 19:06:46 +02:00 |
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