|
a30a00bab9
|
Moved n_states_diag
|
2016-09-25 23:28:25 +02:00 |
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
|
4696e3d5a9
|
Pseudo in OCaml
|
2016-01-25 15:44:15 +01:00 |
|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
|
|
95cf564898
|
Lowercase in ocaml
|
2015-07-24 11:23:54 +02:00 |
|
|
9b2324ae51
|
Solved problem with lowercases
|
2015-04-07 10:17:38 +02:00 |
|
Thomas Applencourt
|
88db8c9ae6
|
Add new type Disk_access (Read Write None)
|
2015-04-01 14:14:01 +02:00 |
|
|
a094629601
|
Added Huckel guess and fixed compatibility with new EMSL
|
2015-03-20 11:34:24 +01:00 |
|
|
2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
|
|
a6fa9b1fb6
|
Added AO_basis_name.t
|
2014-11-16 18:24:20 +01:00 |
|
|
be4baee2e8
|
Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
|
|
57b3a7702b
|
Determinants are read from rst file
|
2014-11-03 15:37:02 +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 |
|
|
beb5e55481
|
Introduces Rst_string type
|
2014-10-29 22:13:03 +01:00 |
|
|
23695b4edb
|
pretty printing of MOs
|
2014-10-29 16:56:16 +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 |
|
|
3fd80125e4
|
Added lots of mli files for better error messages
|
2014-10-26 17:35:39 +01:00 |
|
|
0a9de3c23a
|
Added s-expressions (sexplib)
|
2014-10-25 21:24:21 +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 |
|
|
7f76f8e2c6
|
Added Input_determinants.ml
|
2014-10-20 12:19:12 +02:00 |
|
|
fea8dfd891
|
Updated save_for_qmcchem (mo_classif)
|
2014-10-17 15:07:07 +02:00 |
|
|
0fb8c3b7ae
|
xyz to ezfio works
|
2014-09-18 17:01:43 +02:00 |
|
|
ad9107ec85
|
Working on the basis set in xyz->ezfio
|
2014-09-17 23:47:13 +02:00 |
|
Anthony Scemama
|
9bce6b8a2e
|
Added default for n_int in ocaml
|
2014-09-17 11:49:00 +02:00 |
|
|
19fbdd88c6
|
Added set_mo_class ocaml script
|
2014-08-26 15:31:16 +02:00 |
|