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 |
|
|
|
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 |
|
|
|
c1cbf80080
|
Input_cisd_sc2.ml
|
2014-10-21 22:18:57 +02:00 |
|
|
|
85709d2fd4
|
Eigenstate of S^2 OK
|
2014-10-15 10:08:00 +02:00 |
|
|
|
12d6f6a568
|
Added ocaml qp_run
|
2014-10-10 00:26:49 +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 |
|
Manu
|
590cc9574b
|
Working on S^2
|
2014-10-07 16:23:19 +02:00 |
|
|
|
466fb8eb50
|
Safer thresholds in integrals
|
2014-09-22 22:00:42 +02:00 |
|
|
|
17c71c3162
|
Selectors and generators default -> 0.999 of norm
|
2014-09-06 01:04:48 +02:00 |
|
|
|
563a8bea4d
|
Added xyz types in symmetry (ocaml)
|
2014-08-27 16:38:13 +02:00 |
|
|
|
7c8a66c6e9
|
Added cc-pVDZ basis set and periodic table data
|
2014-08-13 16:00:52 +02:00 |
|
|
|
942b9339c6
|
Added ezfio_defaults in data
|
2014-07-29 14:23:33 +02:00 |
|
|
|
64a14b52e9
|
Selection and perturbation work. Introduced new tests.
|
2014-05-24 02:39:18 +02:00 |
|
|
|
2f3c451a4e
|
Updated input files with atom labels
|
2014-04-11 01:56:30 +02:00 |
|
|
|
7ed4489fe1
|
Tests more general
|
2014-04-07 22:47:34 +02:00 |
|
|
|
346731bddc
|
Renamed test inputs
|
2014-04-07 15:18:11 +02:00 |
|
|
|
de6af26a8b
|
Makefile in data/inputs corrected
|
2014-04-07 09:21:53 +02:00 |
|
|
|
550547e54b
|
Added checked inputs for tests.
|
2014-04-07 00:39:18 +02:00 |
|
|
|
796394d798
|
Bugs in unarchive EZFIO
|
2014-04-05 01:07:42 +02:00 |
|
|
|
99b4de3939
|
Archive and unarchive EZFIO input files works
|
2014-04-04 01:34:33 +02:00 |
|
|
|
c7768ba335
|
Added MD5 archive script for test input files
|
2014-04-03 17:43:50 +02:00 |
|
|
|
01aae7bf4d
|
Added README.rst in all directories
|
2014-04-03 16:23:27 +02:00 |
|
