|
|
9e791e52d2
|
read_integrals
|
2017-09-26 14:54:18 +02:00 |
|
|
|
2f82cb4ad7
|
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
|
2017-09-26 09:25:41 +02:00 |
|
|
|
42c7cf31b7
|
Optimized DGEMM
|
2017-09-25 23:45:37 +02:00 |
|
|
|
63af3aa6a2
|
OpenMP
|
2017-09-25 22:34:56 +02:00 |
|
|
|
987fc65984
|
Introduced DGEMM
|
2017-09-25 21:44:04 +02:00 |
|
|
|
cb1227a9a9
|
OK
|
2017-09-25 20:23:50 +02:00 |
|
|
|
fe56560a9c
|
Merge branch 'master' into feature/4idx
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
|
2017-09-25 19:12:41 +02:00 |
|
|
|
813d8d5e0f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-25 18:14:36 +02:00 |
|
|
|
6b6ca9e7b6
|
print_integrals_ao
|
2017-09-25 18:14:11 +02:00 |
|
|
|
b157f952fb
|
Optimization in selection
|
2017-09-25 14:10:20 +02:00 |
|
|
|
f09bd45885
|
Optimization in selection
|
2017-09-25 13:23:26 +02:00 |
|
|
|
52e458602d
|
Added Phi_S and Natural transition MOs with thibaudetienne
|
2017-09-14 19:34:42 +02:00 |
|
|
|
f07790632d
|
print
|
2017-09-14 17:20:42 +02:00 |
|
|
|
07c7804658
|
Fixed itegral8 in CASSD
|
2017-09-14 17:16:33 +02:00 |
|
|
|
f42ffa7784
|
Fixed integral8
|
2017-09-14 12:43:18 +02:00 |
|
|
|
1e40552708
|
Cleaning
|
2017-09-14 11:36:27 +02:00 |
|
|
|
53bca8fc92
|
Fixed EZFIO.cfg
|
2017-09-13 17:37:54 +02:00 |
|
|
|
a5ff15f459
|
Introduced Phi_S
|
2017-09-13 16:51:46 +02:00 |
|
|
|
788b6cfe49
|
Fixed Huckel guess
|
2017-09-13 10:04:35 +02:00 |
|
|
|
eed7cc8c14
|
Fixed
|
2017-09-13 09:06:32 +02:00 |
|
|
|
485ffb4bef
|
ao_to_mo is broken
|
2017-09-12 01:57:45 +02:00 |
|
|
|
fa58b656f8
|
Fixed AOs to MOs
|
2017-09-11 23:48:52 +02:00 |
|
|
|
f5f5c13264
|
fixed travis
|
2017-08-15 18:40:28 +02:00 |
|
|
|
631ef5b54c
|
Fixed GPI2
|
2017-08-15 17:56:23 +02:00 |
|
|
|
f3ceac1fd9
|
Working on GPI2
|
2017-07-22 13:33:28 +02:00 |
|
|
|
4845b14fdc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 12:50:48 +02:00 |
|
|
|
1b801590f3
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 12:50:15 +02:00 |
|
|
|
18f2145b3f
|
Added mpirun in OCaml
|
2017-07-22 12:50:11 +02:00 |
|
|
|
872ce460ab
|
Added support for GPI2
|
2017-07-21 03:34:07 +02:00 |
|
|
|
e77c7a5244
|
Increase precision in MOs for qmcpack
|
2017-07-19 23:35:00 +00:00 |
|
|
|
a5d16ebe29
|
Fixed OCaml
|
2017-07-18 15:07:23 +02:00 |
|
|
|
7bb54e2a43
|
Working on MPI
|
2017-07-17 23:33:42 +02:00 |
|
|
|
23ab125883
|
Fixed QMCPACK interface
|
2017-07-15 18:06:20 +02:00 |
|
Thomas Applencourt
|
a8edfa0490
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 22:52:27 -05:00 |
|
Thomas Applencourt
|
68e9657a7a
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 22:47:55 -05:00 |
|
Thomas Applencourt
|
1a2e605d08
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 22:27:35 -05:00 |
|
Thomas Applencourt
|
8c341dde9e
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 20:09:13 -05:00 |
|
Thomas Applencourt
|
edcfa8be85
|
Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
|
2017-07-14 19:38:41 -05:00 |
|
Thomas Applencourt
|
727b79bcab
|
Update qp_convert_qmcpack_to_ezfio.py
|
2017-07-14 19:20:10 -05:00 |
|
|
|
5906cb5ac3
|
Fixed truncate_wf_spin
|
2017-07-14 19:31:57 +00:00 |
|
|
|
c46f4c5014
|
Fixed truncate
|
2017-07-14 14:15:34 +00:00 |
|
|
|
ca1cdbe79a
|
Fixed save_for_qmcpack
|
2017-07-14 14:13:01 +00:00 |
|
|
|
85862811ad
|
Truncation in QMC and 4-idx
|
2017-07-14 01:26:00 +00:00 |
|
|
|
67da0834f5
|
Correct annoying QMC bug
|
2017-07-14 03:12:46 +02:00 |
|
Anthony Scemama
|
f3b2bea214
|
Merged QMC modules (#208)
* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
|
2017-07-12 23:58:45 +02:00 |
|
Thomas Applencourt
|
bc89110eaf
|
Merge pull request #207 from scemama/master
Bug fix in mmap
|
2017-07-12 13:39:45 -05:00 |
|
Thomas Applencourt
|
ed945404e8
|
Remove comment
|
2017-07-11 19:29:14 -05:00 |
|
Thomas Applencourt
|
83dc0420a0
|
Update EZFIO.cfg
|
2017-07-11 17:15:11 -05:00 |
|
|
|
3b99dd60aa
|
Added qmc_create_wf.irp.f
|
2017-07-05 12:58:12 +02:00 |
|
|
|
fea4176820
|
save
|
2017-07-03 15:31:03 +02:00 |
|
