|
|
7ac793cc52
|
Working on truncate_wf
|
2017-10-06 15:41:44 +02:00 |
|
|
|
090525748a
|
Four index file missing
|
2017-10-05 19:08:39 +02:00 |
|
|
|
36bbd61c14
|
Forgot files in FourIdx
|
2017-10-05 18:52:09 +02:00 |
|
|
|
f8ee845825
|
Fixed Slater's Rules
|
2017-10-05 18:48:38 +02:00 |
|
|
|
574c4f1222
|
Four index transformation with DGEMM
|
2017-10-02 11:40:41 +02:00 |
|
|
|
1c58249f53
|
Integrated in main program
|
2017-10-02 11:40:36 +02:00 |
|
|
|
827e6933d4
|
Commit
|
2017-10-02 09:49:22 +02:00 |
|
|
|
9772a2b7d8
|
Four idx almost as fast n 4 cores
|
2017-09-28 02:25:11 +02:00 |
|
|
|
56609e4b3c
|
Almost as fast
|
2017-09-28 01:10:44 +02:00 |
|
|
|
6965ff1570
|
Symmetry OK
|
2017-09-27 23:13:44 +02:00 |
|
|
|
ccd4e67357
|
Symmetric transformation OK
|
2017-09-27 16:39:27 +02:00 |
|
|
|
08460ab6a4
|
Merge branch 'master' into develop
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
|
2017-09-26 17:33:13 +02:00 |
|
|
|
2ac2853f5c
|
Four index
|
2017-09-26 15:17:45 +02:00 |
|
|
|
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 |
|
|
|
9776667a3a
|
README
|
2017-09-20 12:48:37 +02:00 |
|
|
|
f3501a2eda
|
Added qp_find_pi_space.ml
|
2017-09-19 18:59:32 +02:00 |
|
|
|
c8f676166b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-14 19:53:57 +02:00 |
|
|
|
873112cb84
|
Fixed overlap in Ocaml
|
2017-09-14 19:35:38 +02:00 |
|
|
|
458bda7ee0
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-14 19:34:58 +02:00 |
|
|
|
52e458602d
|
Added Phi_S and Natural transition MOs with thibaudetienne
|
2017-09-14 19:34:42 +02:00 |
|
|
|
7f0f90b442
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-14 18:39:45 +02:00 |
|
|
|
7c8f56bd06
|
Fixed qp_overlap_of_wf.ml
|
2017-09-14 18:39:40 +02:00 |
|
|
|
0e334e108f
|
Manual install of Lapack
|
2017-09-14 18:36:21 +02:00 |
|
|
|
d6b160053d
|
Manual install of Lapack
|
2017-09-14 18:20:00 +02:00 |
|
|
|
899a764147
|
Manual install of Lapack
|
2017-09-14 18:13:20 +02:00 |
|
|
|
400225bd7b
|
travis openblas
|
2017-09-14 17:47:09 +02:00 |
|
|
|
d4f764b84a
|
travis gcc-4.9
|
2017-09-14 17:35:09 +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 |
|
Anthony Scemama
|
6542a97be4
|
Update EZFIO.cfg
|
2017-09-14 13:52:32 +02:00 |
|
|
|
f42ffa7784
|
Fixed integral8
|
2017-09-14 12:43:18 +02:00 |
|
|
|
1e40552708
|
Cleaning
|
2017-09-14 11:36:27 +02:00 |
|
|
|
091e9a0208
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-13 20:48:33 +02:00 |
|
|
|
2da264acd1
|
Fixed OCaml
|
2017-09-13 20:44:12 +02:00 |
|
|
|
a7616ebad4
|
Fixed OCaml
|
2017-09-13 20:41:12 +02:00 |
|
|
|
972147dc6f
|
Fixed MOGuess
|
2017-09-13 18:23:20 +02:00 |
|
|
|
53bca8fc92
|
Fixed EZFIO.cfg
|
2017-09-13 17:37:54 +02:00 |
|
|
|
202a5ac1a2
|
Fixed warning
|
2017-09-13 17:24:29 +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 |
|
