|
|
ea1a4523c1
|
Added ~mo_tot_num in MO_number.of_int
|
2014-10-30 12:25:20 +01:00 |
|
|
|
c65f93c67c
|
Simplified tests
|
2014-10-29 22:16:40 +01:00 |
|
|
|
beb5e55481
|
Introduces Rst_string type
|
2014-10-29 22:13:03 +01:00 |
|
|
|
62d3de35a2
|
Printing of xyz in qp_edit
|
2014-10-29 18:55:31 +01:00 |
|
|
|
23695b4edb
|
pretty printing of MOs
|
2014-10-29 16:56:16 +01:00 |
|
|
|
b45b950717
|
Printing determinants with Nint > 1
|
2014-10-29 00:50:59 +01:00 |
|
|
|
b74a8f1035
|
Working on qp_edit
|
2014-10-29 00:12:45 +01:00 |
|
|
|
82a285774c
|
Bug in psi_det N_det psi_coef
|
2014-10-28 17:16:51 +01:00 |
|
|
|
523793d39f
|
If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
|
2014-10-27 22:08:45 +01:00 |
|
|
|
dc9864e54f
|
Forgot To_md5.ml in previous commits
|
2014-10-27 22:00:36 +01:00 |
|
|
|
dbe4ecee18
|
Prepare for documentation
|
2014-10-27 01:23:04 +01:00 |
|
|
|
ff30a9d501
|
Cleaning
|
2014-10-27 01:14:18 +01:00 |
|
|
|
3fd80125e4
|
Added lots of mli files for better error messages
|
2014-10-26 17:35:39 +01:00 |
|
|
|
6998c27b6e
|
Improved AO basis printing
|
2014-10-26 12:46:17 +01:00 |
|
|
|
0a9de3c23a
|
Added s-expressions (sexplib)
|
2014-10-25 21:24:21 +02:00 |
|
|
|
1d5b072775
|
Removed active-virtual in qp_set_ddci
|
2014-10-24 23:36:35 +02:00 |
|
Manu
|
4beca8f42d
|
Starting work on DDCI
|
2014-10-24 19:28:54 +02:00 |
|
|
|
de9ad72f8b
|
Bug in molecule creation corrected
|
2014-10-24 12:43:23 +02:00 |
|
|
|
8531d9c9a1
|
Added Input_nuclei.ml
|
2014-10-24 00:42:07 +02:00 |
|
|
|
708698018d
|
Added Input_mo_basis.ml
|
2014-10-24 00:25:15 +02:00 |
|
|
|
5bbdbb6ec5
|
Improved setup scripts to auto-install curl and m4
|
2014-10-23 22:40:21 +02:00 |
|
|
|
6f745a6e25
|
Corrected bugs in ocaml
|
2014-10-23 14:42:14 +02:00 |
|
|
|
abb8967d63
|
Added Input_hartree_fock.ml
|
2014-10-22 00:12:23 +02:00 |
|
|
|
ede29e4284
|
Added Input_full_ci.ml
|
2014-10-21 23:32:47 +02:00 |
|
|
|
64022d88d7
|
Added Input_electrons.ml
|
2014-10-21 23:23:37 +02:00 |
|
|
|
c1cbf80080
|
Input_cisd_sc2.ml
|
2014-10-21 22:18:57 +02:00 |
|
|
|
7f76f8e2c6
|
Added Input_determinants.ml
|
2014-10-20 12:19:12 +02:00 |
|
|
|
b07365c52f
|
Added Input_cis.ml
|
2014-10-18 23:18:54 +02:00 |
|
|
|
161e54ad15
|
Working on ocaml input
|
2014-10-18 00:10:25 +02:00 |
|
|
|
844553e9e2
|
Added bielec_integrals input in ocaml
|
2014-10-17 22:25:45 +02:00 |
|
|
|
fea8dfd891
|
Updated save_for_qmcchem (mo_classif)
|
2014-10-17 15:07:07 +02:00 |
|
|
|
72e59ec688
|
Improved makefile
|
2014-10-10 00:33:32 +02:00 |
|
|
|
12d6f6a568
|
Added ocaml qp_run
|
2014-10-10 00:26:49 +02:00 |
|
|
|
c1d8e6d29a
|
Corrected bug when reading basis set
|
2014-10-09 12:26:17 +02:00 |
|
|
|
6eaadc9b0c
|
Update create_ezfio_fom_xyz to add basis set name
|
2014-10-09 10:47:08 +02:00 |
|
Anthony Scemama
|
72c8a93249
|
Corrected NEEDED_MODULES
|
2014-10-09 10:36:29 +02:00 |
|
|
|
66abccfdfb
|
Bug in bitlist order corrected
|
2014-10-08 13:00:25 +02:00 |
|
|
|
e7b81a11de
|
Added qp_print.ml
|
2014-10-07 19:33:11 +02:00 |
|
|
|
287a2b1ef3
|
Added ocaml/opam install in setup_environment.sh
|
2014-10-07 14:45:44 +02:00 |
|
|
|
0fb8c3b7ae
|
xyz to ezfio works
|
2014-09-18 17:01:43 +02:00 |
|
|
|
12c7bcf99d
|
Robots.txt
|
2014-09-18 10:04:00 +02:00 |
|
|
|
ad9107ec85
|
Working on the basis set in xyz->ezfio
|
2014-09-17 23:47:13 +02:00 |
|
|
|
6955bbe816
|
Modifying qp_create_ezfio_from_xyz.ml
|
2014-09-17 22:15:39 +02:00 |
|
|
|
61d54ffbfc
|
Added Long_basis in ocaml
|
2014-09-17 14:57:28 +02:00 |
|
|
|
5ec739084a
|
Lazy evaluation of bit_kind_size
|
2014-09-17 12:34:31 +02:00 |
|
Anthony Scemama
|
9bce6b8a2e
|
Added default for n_int in ocaml
|
2014-09-17 11:49:00 +02:00 |
|
|
|
a4688e7500
|
Bitmasks OK
|
2014-09-17 00:39:21 +02:00 |
|
|
|
5deb211473
|
Renaming of ocaml modules with capital letters
|
2014-09-16 23:17:22 +02:00 |
|
|
|
cb509d2d93
|
Changing qp_set_mo_class.ml. Not finished yet
|
2014-09-16 18:58:42 +02:00 |
|
|
|
7a9316df55
|
Corrected create_ezfio_from_xyz.ml
|
2014-09-10 15:11:40 +02:00 |
|
|
|
563a8bea4d
|
Added xyz types in symmetry (ocaml)
|
2014-08-27 16:38:13 +02:00 |
|
|
|
19fbdd88c6
|
Added set_mo_class ocaml script
|
2014-08-26 15:31:16 +02:00 |
|
|
|
caafe823be
|
Added Molecule.of_xyz_file
|
2014-08-26 14:39:23 +02:00 |
|
|
|
9bffc0883b
|
Added molecule in ocaml
|
2014-08-24 20:00:26 +02:00 |
|
|
|
ef7f80016c
|
Some utilities for input
|
2014-08-23 17:07:47 +02:00 |
|
|
|
0cdae777d5
|
Function to read the basis of an element
|
2014-08-23 16:18:19 +02:00 |
|
|
|
256efa75b8
|
Added GTOs in Ocaml
|
2014-08-13 17:54:32 +02:00 |
|
|
|
7c8a66c6e9
|
Added cc-pVDZ basis set and periodic table data
|
2014-08-13 16:00:52 +02:00 |
|
