|
|
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 |
|
|
|
0203b8cb71
|
Added ANO basis sets
|
2014-10-24 12:33:41 +02:00 |
|
Anthony Scemama
|
428bbdfe65
|
Merge pull request #16 from TApplencourt/master
Now good basis file
|
2014-10-24 11:29:55 +02:00 |
|
Thomas Applencourt
|
7f482ca95c
|
Now good basis file
|
2014-10-24 10:58:30 +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 |
|
|
|
11663c96da
|
Improved setup scripts
|
2014-10-23 23:44:46 +02:00 |
|
Anthony Scemama
|
9b83d42ba7
|
Merge pull request #15 from TApplencourt/master
Basis + Format mo_classif
|
2014-10-23 22:51:20 +02:00 |
|
|
|
5bbdbb6ec5
|
Improved setup scripts to auto-install curl and m4
|
2014-10-23 22:40:21 +02:00 |
|
Thomas Applencourt
|
7613956051
|
Basis name corection
|
2014-10-23 19:10:19 +02:00 |
|
Thomas Applencourt
|
0cbf2dd102
|
Merge branch 'master' of https://github.com/TApplencourt/quantum_package
|
2014-10-23 19:06:46 +02:00 |
|
|
|
6f745a6e25
|
Corrected bugs in ocaml
|
2014-10-23 14:42:14 +02:00 |
|
Thomas APPLENCOURT
|
ed977defac
|
Write good format for the ezfio mo_classif
|
2014-10-22 09:59:50 +02:00 |
|
|
|
9100309e12
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-10-22 00:12:32 +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 |
|
Anthony Scemama
|
3c2bb87d1e
|
Merge pull request #14 from TApplencourt/master
Remove one useless if in N_det
|
2014-10-21 20:31:16 +02:00 |
|
Thomas APPLENCOURT
|
410f564a04
|
Remove one useless if in N_det
|
2014-10-21 09:40:46 +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 |
|
|
|
fd5f3dfcff
|
Logfactorial for binom
|
2014-10-16 23:13:38 +02:00 |
|
|
|
f79d6dd622
|
Optimized provides in if statements
|
2014-10-15 15:19:34 +02:00 |
|
|
|
8343697d6f
|
Removed touch in copy_H_apply_buffer_to_wf
|
2014-10-15 14:06:47 +02:00 |
|
|
|
85709d2fd4
|
Eigenstate of S^2 OK
|
2014-10-15 10:08:00 +02:00 |
|
|
|
5119450119
|
Accelerated openmp selection
|
2014-10-14 17:30:30 +02:00 |
|
|
|
f18f96e76e
|
Integrals AO not recalcaulated if not necessary
|
2014-10-10 14:59:03 +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 |
|
|
|
1f17af5306
|
NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
|
2014-10-08 23:24:55 +02:00 |
|
|
|
0ee2a47d2e
|
Improved qpackage command
|
2014-10-08 23:06:47 +02:00 |
|
|
|
692eba018d
|
Options n_states_diag in ezfio corrected
|
2014-10-08 13:14:51 +02:00 |
|
|
|
66abccfdfb
|
Bug in bitlist order corrected
|
2014-10-08 13:00:25 +02:00 |
|
|
|
655c0ad737
|
setup_environment.sh
|
2014-10-08 12:13:07 +02:00 |
|
|
|
45d9331cd7
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-10-08 12:00:45 +02:00 |
|
|
|
80956939a0
|
Added basis sets
|
2014-10-08 09:31:59 +02:00 |
|
|
|
e7b81a11de
|
Added qp_print.ml
|
2014-10-07 19:33:11 +02:00 |
|
Manu
|
590cc9574b
|
Working on S^2
|
2014-10-07 16:23:19 +02:00 |
|
Manu
|
5e7644e166
|
Bug in setup_environment corrected
|
2014-10-07 16:22:07 +02:00 |
|
Manu
|
168335cfdc
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-10-07 15:26:40 +02:00 |
|
|
|
5d72e3d4ff
|
Ocaml setup environment
|
2014-10-07 15:25:21 +02:00 |
|
