Emmanuel Giner
|
35e4e5fde3
|
forgot the pt2_new.irp.f
|
2016-08-26 18:01:41 +02:00 |
|
Emmanuel Giner
|
0075d01bd9
|
New perturbation theory is working
|
2016-08-26 18:00:49 +02:00 |
|
Emmanuel Giner
|
78254c68c9
|
Formally finished to code the MRPT_Utils
|
2016-08-24 16:43:01 +02:00 |
|
Emmanuel Giner
|
a0d5869054
|
Modifs of fobo-scf
|
2016-07-16 16:09:50 +02:00 |
|
Emmanuel Giner
|
e50cfeee02
|
Integration for DFT seems to be ok, but need to improve the angular part
|
2016-04-21 23:59:50 +02:00 |
|
Emmanuel Giner
|
83f77b61c8
|
Two body dm implemented
|
2016-04-18 20:49:49 +02:00 |
|
Emmanuel Giner
|
e432c470a1
|
begin DFT in qp
|
2016-04-17 23:30:04 +02:00 |
|
Emmanuel Giner
|
74f465be90
|
two bod is ok
|
2016-04-17 22:25:25 +02:00 |
|
Emmanuel Giner
|
80cf1472ca
|
added the two body dm alpha beta
|
2016-04-04 17:28:49 +02:00 |
|
Emmanuel Giner
|
1b376ec135
|
rm Molden/aos.irp.f
|
2016-03-15 01:16:56 +01:00 |
|
Emmanuel Giner
|
7c01f2c003
|
moved Molden/aos.irp.f in AO_Basis/aos.irp.f
|
2016-03-15 01:16:24 +01:00 |
|
Emmanuel Giner
|
04e52f0053
|
Merge pull request #2 from LCPQ/master
Merge the changes of Lorenzo Tenti on print_mo
|
2016-03-15 01:25:07 +01:00 |
|
Emmanuel Giner
|
3223f9a14c
|
Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
|
2016-03-15 01:23:00 +01:00 |
|
Lorenzo Tenti
|
87f57a1f79
|
Deleted debug prints in configure
|
2016-03-14 18:08:56 +01:00 |
|
Emmanuel Giner
|
7d1974d530
|
Merge pull request #156 from eginer/master
FOBO-SCF algorithm in a stable version,
|
2016-03-14 17:57:11 +01:00 |
|
Lorenzo Tenti
|
e195d9572c
|
Merge branch 'LCPQ-master'
|
2016-03-14 17:49:26 +01:00 |
|
Lorenzo Tenti
|
045d116bd3
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/qp_edit.ml
plugins/loc_cele/loc.f
plugins/loc_cele/loc_cele.irp.f
|
2016-03-14 17:49:10 +01:00 |
|
Lorenzo Tenti
|
34dce5e161
|
Now print_mo works with the new version of Molden, loc_cele fixed.
|
2016-03-14 17:32:20 +01:00 |
|
Emmanuel Giner
|
470a6d51c9
|
rm FOBOCI/H_apply_dressed_autonom_bis.irp.f
|
2016-03-14 16:21:05 +01:00 |
|
Emmanuel Giner
|
5b3fbf792d
|
Merge branch 'LCPQ-master'
|
2016-03-14 16:12:55 +01:00 |
|
Emmanuel Giner
|
f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
|
4cef44732e
|
Program FOBO-SCF works
|
2016-03-14 16:01:55 +01:00 |
|
Emmanuel Giner
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
Thomas Applencourt
|
fbcddd5b62
|
Update qp_convert_qmcpack_to_ezfio.py
Support python 2.6 for qmcpack
|
2016-03-10 08:40:20 +01:00 |
|
Anthony Scemama
|
66ce404ca4
|
Merge pull request #155 from scemama/master
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:25:57 +01:00 |
|
|
|
6b3ba6a99e
|
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +01:00 |
|
TApplencourt
|
92094534e2
|
Fix qmc pack converter
|
2016-03-07 10:51:11 +01:00 |
|
Thomas Applencourt
|
7c0c3e0391
|
Merge pull request #153 from scemama/master
Fixed #152 and corrected qp_edit bug
|
2016-03-04 13:57:19 +01:00 |
|
|
|
e1707d4313
|
Merge branch 'master' into develop
|
2016-03-04 12:19:51 +01:00 |
|
|
|
58cfe027d4
|
Merge branch 'LCPQ-master'
|
2016-03-04 12:14:09 +01:00 |
|
|
|
46e7005e7b
|
Fixed #152
|
2016-03-04 12:11:38 +01:00 |
|
|
|
5dd55ffab9
|
Corrected bug in qp_edit determinants
|
2016-03-04 11:58:22 +01:00 |
|
Thomas Applencourt
|
fb0e6a9d86
|
Merge pull request #149 from scemama/master
Distributed PT2
|
2016-03-04 11:56:02 +01:00 |
|
TApplencourt
|
54a001743b
|
qmcpack Transform +/- -> 10
|
2016-03-01 15:42:16 +01:00 |
|
TApplencourt
|
590b0d6edb
|
Fix qmcpack convert
|
2016-02-29 11:26:33 +01:00 |
|
Thomas Applencourt
|
3f38c8a81c
|
It seem the Second 64 is always 0 in psi_det
|
2016-02-26 17:07:36 +01:00 |
|
Thomas Applencourt
|
fa2499bc4e
|
Z are now Z effectif in block.
|
2016-02-26 14:17:05 +01:00 |
|
|
|
0e4b6c0b53
|
Minor change
|
2016-02-23 09:21:29 +01:00 |
|
|
|
b019cd04f0
|
Only 10k determinants max in qp_edit
|
2016-02-22 23:33:30 +01:00 |
|
|
|
d17af2fdc7
|
Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +01:00 |
|
|
|
d49dcb7d8f
|
Terminating ZMQ context when parallel calculation is finished
|
2016-02-22 19:41:41 +01:00 |
|
|
|
f71fa7ff6b
|
Reduced memory in qp_edit
|
2016-02-19 23:53:23 +01:00 |
|
|
|
32208d35f9
|
Using streams in determinants
|
2016-02-19 23:46:16 +01:00 |
|
|
|
e4043cda0d
|
Accelerated qp_edit with large multi-determinant wave functions
|
2016-02-19 22:16:17 +01:00 |
|
|
|
21143afb4f
|
Fixed #140
|
2016-02-19 19:04:03 +01:00 |
|
|
|
d4357a0042
|
Removed qp_edit.ml from repository
|
2016-02-19 18:46:46 +01:00 |
|
Emmanuel Giner
|
518520d619
|
Changes in FOBOCI
|
2016-02-19 17:32:35 +01:00 |
|
|
|
9cb9139537
|
Remove dead code
|
2016-02-19 15:07:38 +01:00 |
|
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Anthony Scemama
|
e5c668deef
|
Merge pull request #147 from eginer/master
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
|
2016-02-18 18:06:39 +01:00 |
|
