|
|
dbe5d038d7
|
Forgot -p0 option to patch corrected
|
2015-01-12 17:30:39 +01:00 |
|
|
|
bb56f87271
|
Skipping patch error corrected
|
2015-01-12 17:26:31 +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 |
|
|
|
17ee86908f
|
make -j NPROC
|
2015-01-11 21:40:04 +01:00 |
|
|
|
32ce5e46d0
|
make compiles everything
|
2015-01-11 20:28:33 +01:00 |
|
|
|
d6e172ca4a
|
Repaired SCF
|
2015-01-11 16:01:46 +01:00 |
|
|
|
8e219949b5
|
Documentation in qp_create_ezfio_from_xyz.ml
|
2015-01-11 15:31:26 +01:00 |
|
|
|
555fba503e
|
Repaired qp_run
|
2015-01-10 00:28:44 +01:00 |
|
Anthony Scemama
|
28ad08a48d
|
INSTALL.md link
|
2015-01-09 23:53:47 +01:00 |
|
|
|
292261dc2a
|
Added INSTALL.md
|
2015-01-09 23:52:44 +01:00 |
|
Manu
|
134cefd8cc
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-09 17:12:42 +01:00 |
|
Manu
|
04206f8d31
|
mend
|
2015-01-09 17:11:31 +01:00 |
|
Manu
|
28a733ef8d
|
add primitive basis and correct NEEDED_MODULES
|
2015-01-09 16:58:24 +01:00 |
|
|
|
dc590f5bb5
|
Compiles again
|
2015-01-08 20:35:29 +01:00 |
|
|
|
0d5de32c29
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-01-08 20:15:32 +01:00 |
|
Manu
|
c759078572
|
add ao_overlap.irp.f and NEEDED_MODULES for Molden
|
2015-01-08 16:22:19 +01:00 |
|
|
|
e93477c205
|
Better qp_edit.ml for errors in determinants
|
2015-01-08 00:19:51 +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 |
|
Manu
|
077816dfff
|
Minor changes
|
2015-01-07 17:59:31 +01:00 |
|
Manu
|
0242bf9303
|
Molden interface
|
2015-01-07 16:52:58 +01:00 |
|
|
|
2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
|
|
|
85cf60bc97
|
Do an H_core guess in Hartree-Fock is MOs don't exist
|
2015-01-04 22:29:19 +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 |
|
|
|
c934814821
|
Correct again bug in occ_pattern
|
2014-12-10 16:06:50 +01:00 |
|
|
|
a29070c1d7
|
Corrected bug with D in doubles in basis files
|
2014-12-09 22:17:46 +01:00 |
|
|
|
dce39c7dd1
|
Cleaning in determinants
|
2014-11-28 23:01:29 +01:00 |
|
|
|
4f630520d1
|
Added sorting with 3 1st electrons
|
2014-11-28 19:50:48 +01:00 |
|
|
|
94cb029ba6
|
Cleaning in determinants
|
2014-11-28 09:48:56 +01:00 |
|
|
|
0b40cf663a
|
Improved qp_edit
|
2014-11-27 23:05:26 +01:00 |
|
Manu
|
1deea047f9
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-16 18:52:50 +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 |
|
|
|
47d8660402
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:59:00 +01:00 |
|
|
|
19cf9deeb7
|
N_det-1 in bit_tmp
|
2014-11-13 10:58:23 +01:00 |
|
Manu
|
c8a24f1080
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:43:30 +01:00 |
|
Manu
|
66ab8d5e2a
|
Bug in bit_tmp
|
2014-11-13 10:43:26 +01:00 |
|
|
|
be4baee2e8
|
Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
|
|
|
ed0e5ffdf4
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-12 21:40:34 +01:00 |
|
|
|
a700718078
|
qp_edit fails better
|
2014-11-12 17:17:44 +01:00 |
|
Manu
|
5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +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 |
|
Anthony Scemama
|
915aae403d
|
Delete README.rst
|
2014-11-09 18:29:09 +01:00 |
|
