|
|
38c10bd390
|
psi_svd_matrix built in parallel
|
2015-04-11 13:13:44 +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 |
|
|
|
44e4cbe4b3
|
Forgot file
|
2015-04-10 10:37:07 +02:00 |
|
|
|
8bb2c8c898
|
Removed debug in connected_to_ref.irp.f
|
2015-04-10 00:44:12 +02:00 |
|
|
|
b5b211aaea
|
MRCC is parallelized
|
2015-04-09 23:59:06 +02:00 |
|
|
|
102bbb0b4f
|
Lots of minor fixes
|
2015-04-09 21:46:28 +02:00 |
|
|
|
9b2324ae51
|
Solved problem with lowercases
|
2015-04-07 10:17:38 +02:00 |
|
Thomas Applencourt
|
2a58db3f77
|
Fix conflicts
|
2015-04-02 15:03:30 +02:00 |
|
|
|
b797a9ed69
|
Merge branch 'master' of git://github.com/LCPQ/quantum_package
Conflicts:
src/NEEDED_MODULES
|
2015-04-02 12:08:13 +02:00 |
|
Anthony Scemama
|
98f2454592
|
Merge pull request #3 from TApplencourt/master
BiInt => Bi_elec_integrales and many minor bug
|
2015-04-02 12:04:10 +02:00 |
|
|
|
c8c64a76ff
|
Renamed psi_generators in psi_det_generators
|
2015-04-02 10:26:45 +02:00 |
|
|
|
a95adca2c7
|
Working on MRCC
|
2015-04-02 10:13:33 +02:00 |
|
|
|
18b038e06d
|
Corrected little bugs
|
2015-04-01 13:22:00 +02:00 |
|
Thomas Applencourt
|
0a8d393dbc
|
BiInt => Bielec_integrals
|
2015-03-31 10:51:11 +02:00 |
|
|
|
be8818538a
|
Completed SVD ezfio for QMC=Chem
|
2015-03-28 00:15:09 +01:00 |
|
|
|
3284b9d645
|
Added spindeterminants EZFIO routines
|
2015-03-27 13:38:44 +01:00 |
|
|
|
951538a01d
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
|
2015-03-26 01:02:12 +01:00 |
|
|
|
cfb1aac932
|
Repaired QP
|
2015-03-26 00:44:37 +01:00 |
|
|
|
6b2496d0ed
|
Lots of cleaning in scripts and Makefiles
|
2015-03-26 00:33:45 +01:00 |
|
Manu
|
72eb7905bb
|
add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
|
2015-03-25 22:41:49 +01:00 |
|
Manu
|
29143cbe0a
|
Fixed bugs of DDCI
|
2015-03-25 12:06:50 +01:00 |
|
|
|
85d611c1ba
|
Compiles with gfortran. Closes #33
|
2015-03-24 09:39:13 +01:00 |
|
|
|
7015449031
|
Beginning work on CASINO interface
|
2015-03-23 17:18:48 +01:00 |
|
Manu
|
3f001ce4cf
|
corrected DDCI
|
2015-03-20 10:58:24 +01:00 |
|
|
|
3205f83db0
|
Added SVD test program
|
2015-03-20 00:15:58 +01:00 |
|
|
|
f4fe3c4035
|
Added SVD providers and routines
|
2015-03-20 00:15:34 +01:00 |
|
|
|
5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
|
|
39bf2889ce
|
Removed memory bottleneck in CISD SC2
|
2015-03-19 14:08:26 +01:00 |
|
Manu
|
31dc7cc641
|
add create_excitations.irp.f
|
2015-03-18 11:38:55 +01:00 |
|
Manu
|
6a6c197b9a
|
updated NEEDED_MODULES in src repository
|
2015-03-18 11:35:16 +01:00 |
|
|
|
fa725b305e
|
Bug when N_int > 4 corrected
|
2015-02-23 19:24:21 +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 |
|
|
|
3530cb67d1
|
Bug when saving excited states solevd
|
2015-02-12 16:36:41 +01:00 |
|
|
|
b16f2a7e48
|
Minor changes
|
2015-01-19 10:38:07 +01:00 |
|
|
|
9676f62674
|
A lot of cleaning. Removed CIS_dressed.
|
2015-01-15 14:00:00 +01:00 |
|
|
|
dc590f5bb5
|
Compiles again
|
2015-01-08 20:35:29 +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 |
|
|
|
c934814821
|
Correct again bug in occ_pattern
|
2014-12-10 16:06:50 +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 |
|
|
|
19cf9deeb7
|
N_det-1 in bit_tmp
|
2014-11-13 10:58:23 +01:00 |
|
Manu
|
66ab8d5e2a
|
Bug in bit_tmp
|
2014-11-13 10:43:26 +01:00 |
|
|
|
82a285774c
|
Bug in psi_det N_det psi_coef
|
2014-10-28 17:16:51 +01:00 |
|
|
|
523793d39f
|
If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
|
2014-10-27 22:08:45 +01:00 |
|
|
|
adadc45efa
|
Added lock on selection buffer
|
2014-10-27 15:33:22 +01:00 |
|
Thomas APPLENCOURT
|
ed977defac
|
Write good format for the ezfio mo_classif
|
2014-10-22 09:59:50 +02:00 |
|
