|
|
292261dc2a
|
Added INSTALL.md
|
2015-01-09 23:52:44 +01:00 |
|
|
|
e93477c205
|
Better qp_edit.ml for errors in determinants
|
2015-01-08 00:19:51 +01:00 |
|
|
|
2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
|
|
|
e3fff202b8
|
Added MD5 key in AOs for check in MOs
|
2014-12-26 00:17:34 +01:00 |
|
|
|
177c6722ac
|
Added 6-31g_star basis set
|
2014-12-11 01:37:49 +01:00 |
|
|
|
e2de943f6c
|
Added qp_basis_clean.ml
|
2014-12-11 00:54:19 +01:00 |
|
|
|
a29070c1d7
|
Corrected bug with D in doubles in basis files
|
2014-12-09 22:17:46 +01:00 |
|
|
|
4f630520d1
|
Added sorting with 3 1st electrons
|
2014-11-28 19:50:48 +01:00 |
|
|
|
0b40cf663a
|
Improved qp_edit
|
2014-11-27 23:05:26 +01:00 |
|
|
|
a6fa9b1fb6
|
Added AO_basis_name.t
|
2014-11-16 18:24:20 +01:00 |
|
|
|
72eddc47ec
|
Elaborated definition of basis name
|
2014-11-16 18:05:04 +01:00 |
|
|
|
34cdca5927
|
Alternate basis in qp_create_ezfio_from_xyz
|
2014-11-15 11:01:30 +01:00 |
|
|
|
17b4438313
|
Corrected Input_determinants.ml
|
2014-11-14 11:06:31 +01:00 |
|
|
|
be4baee2e8
|
Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
|
|
|
a700718078
|
qp_edit fails better
|
2014-11-12 17:17:44 +01:00 |
|
|
|
7db57da1fd
|
Link in ocaml/README.rst
|
2014-11-12 11:27:03 +01:00 |
|
|
|
680247792d
|
Add documentation to extend qp_edit
|
2014-11-12 11:25:13 +01:00 |
|
|
|
8e55dc9f33
|
Added Hartree_fock to qp_edit
|
2014-11-12 10:34:54 +01:00 |
|
|
|
fbebdca621
|
Added Full_CI to qp_edit
|
2014-11-12 10:27:04 +01:00 |
|
|
|
bab7aac3a8
|
Write electrons with qp_edit
|
2014-11-04 00:39:10 +01:00 |
|
|
|
fb2b7966e1
|
Determinants check the nb of alpha and beta electrons
|
2014-11-04 00:10:17 +01:00 |
|
|
|
2e895b85a4
|
Input_determinants is written by qp_edit
|
2014-11-03 23:08:46 +01:00 |
|
|
|
323144e9e4
|
Input_cisd_sc2 is written by qp_edit
|
2014-11-03 22:42:39 +01:00 |
|
|
|
a6d2892ab7
|
Input_bi_ints is written by qp_edit
|
2014-11-03 22:33:32 +01:00 |
|
|
|
f9fe342c58
|
Input_nuclei is written by qp_edit
|
2014-11-03 22:24:40 +01:00 |
|
|
|
1ffc72cc79
|
Working on qp_edit...
|
2014-11-03 19:33:06 +01:00 |
|
|
|
aa682e3311
|
Accelerated EZFIO in ocaml. === UPDATE EZFIO to 1.1.9 ===
|
2014-11-03 17:37:16 +01:00 |
|
|
|
57b3a7702b
|
Determinants are read from rst file
|
2014-11-03 15:37:02 +01:00 |
|
|
|
90ccf82824
|
Print ao symmetries
|
2014-10-31 23:05:41 +01:00 |
|
|
|
39a8d4101f
|
Added read rst for Full-CI/Hartree-Fock.ml
|
2014-10-31 22:21:38 +01:00 |
|
|
|
a292070721
|
Added read rst for Hartree-Fock.ml
|
2014-10-31 22:19:39 +01:00 |
|
|
|
e476d845f5
|
Input_electrons.ml reads rst
|
2014-10-31 19:33:29 +01:00 |
|
|
|
dc29b0144c
|
Input_cisd_sc2 reads rst
|
2014-10-31 19:26:27 +01:00 |
|
|
|
c84c7c3054
|
Input.Bielec_integrals reads rst
|
2014-10-31 19:23:44 +01:00 |
|
|
|
6716a996cd
|
Less EZFIO I/O
|
2014-10-30 16:26:31 +01:00 |
|
|
|
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 |
|
