|
|
177bcb0854
|
Corrected pseudos
|
2016-04-04 12:25:47 +02:00 |
|
|
|
809cf9b045
|
Added more atoms in pseudo
|
2016-04-04 11:48:13 +02:00 |
|
|
|
e125ab3e0e
|
Added Trail-Needs small core pseudos
|
2016-04-03 18:19:35 +02:00 |
|
|
|
1754dfaca7
|
Added Trail-Needs pseudopotentials
|
2016-04-03 17:08:34 +02:00 |
|
TApplencourt
|
92094534e2
|
Fix qmc pack converter
|
2016-03-07 10:51:11 +01:00 |
|
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
|
2127503405
|
added tests for all_1h_1p
|
2016-02-16 12:34:04 +01:00 |
|
|
|
8a5585c4be
|
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
|
2016-01-26 14:43:09 +01:00 |
|
|
|
6281d6b658
|
Added basis sets as text files.
|
2016-01-25 23:38:07 +01:00 |
|
|
|
4696e3d5a9
|
Pseudo in OCaml
|
2016-01-25 15:44:15 +01:00 |
|
TApplencourt
|
d8fa797cf8
|
Add basis set in qp
|
2016-01-14 15:17:57 +01:00 |
|
Thomas Applencourt
|
e6e78a521c
|
installation zlib OK
|
2015-06-08 20:46:36 +02:00 |
|
Thomas Applencourt
|
4ce217a354
|
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance
|
2015-05-12 15:14:54 +02:00 |
|
Thomas Applencourt
|
dcd4017cb9
|
Fix conflict
|
2015-04-20 16:08:19 +02:00 |
|
Thomas Applencourt
|
3b59fca0c7
|
Add EZFIO.cfg in determinants
|
2015-04-20 15:20:38 +02:00 |
|
Thomas Applencourt
|
78d42e2455
|
Add ezfio_dir to optional keyword in EZFIO.cfg
|
2015-04-20 09:48:38 +02:00 |
|
Thomas Applencourt
|
db558258b2
|
Remove WILL be DELETED and change ezfio_with_default in concequance
|
2015-04-20 09:11:12 +02:00 |
|
|
|
030c89b957
|
Solved True/true problem
|
2015-04-19 16:45:31 +02:00 |
|
|
|
7d7626df53
|
Cleaning
|
2015-04-10 19:32:35 +02:00 |
|
Thomas Applencourt
|
6958490a02
|
Merge
|
2015-04-10 18:10:03 +02:00 |
|
Thomas Applencourt
|
1abca0aa68
|
Trying to merge
|
2015-04-10 18:05:47 +02:00 |
|
|
|
102bbb0b4f
|
Lots of minor fixes
|
2015-04-09 21:46:28 +02:00 |
|
|
|
dcd9310033
|
Solved problem with lowercases
|
2015-04-07 10:50:37 +02:00 |
|
|
|
9b2324ae51
|
Solved problem with lowercases
|
2015-04-07 10:17:38 +02:00 |
|
Thomas Applencourt
|
274f2752d0
|
Add gitignore to ezfio_default for filter generated file
|
2015-03-31 11:59:47 +02:00 |
|
Thomas Applencourt
|
0a8d393dbc
|
BiInt => Bielec_integrals
|
2015-03-31 10:51:11 +02:00 |
|
Thomas Applencourt
|
53f473cfae
|
Add EZFIO.cfg to Hartree_fock
|
2015-03-30 11:17:09 +02:00 |
|
Thomas Applencourt
|
ba190353e8
|
ei_handler now handle ezfio_default
|
2015-03-27 17:25:57 +01:00 |
|
Thomas Applencourt
|
f55e5cf88f
|
with the default_file is beter
|
2015-03-26 20:32:59 +01:00 |
|
Thomas Applencourt
|
94e06e2a5b
|
Ocaml default on multiple files
|
2015-03-26 18:24:40 +01:00 |
|
|
|
a094629601
|
Added Huckel guess and fixed compatibility with new EMSL
|
2015-03-20 11:34:24 +01:00 |
|
|
|
5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
|
|
b7beac4557
|
Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
|
2015-02-23 12:37:43 +01:00 |
|
|
|
4a470139d5
|
Removed useless stuff in data (old input files)
|
2015-01-15 16:44:55 +01:00 |
|
|
|
0bd44eb5cc
|
Installation of a static binary for curl
|
2015-01-12 18:51:47 +01:00 |
|
|
|
dbe5d038d7
|
Forgot -p0 option to patch corrected
|
2015-01-12 17:30:39 +01:00 |
|
|
|
1e60e9c920
|
Curl compiled by default with insecure SSL patch
|
2015-01-12 17:24:10 +01:00 |
|
|
|
1f9a128793
|
Added EMSL_local in qp_create..
|
2015-01-12 16:59:07 +01:00 |
|
Manu
|
7f6e33b9be
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-07 18:05:09 +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 |
|
|
|
0b40cf663a
|
Improved qp_edit
|
2014-11-27 23:05:26 +01:00 |
|
Manu
|
5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +01:00 |
|
|
|
3f8f8da2ae
|
Added VDZ basis set
|
2014-10-27 22:19:48 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
