|
|
7eb7e2134a
|
Working on dressing
|
2017-06-20 19:26:14 +02:00 |
|
|
|
14158742bf
|
Review
|
2017-06-19 09:42:52 +02:00 |
|
|
|
7a2acd04ea
|
Errors in QPtypes
|
2017-06-13 13:25:33 +02:00 |
|
|
|
e986a3cd44
|
Introduced mo_class in EZFIO
|
2017-06-13 12:20:55 +02:00 |
|
|
|
673747d530
|
Changed Primitive.ml into GaussianPrimitive.ml
|
2017-05-31 23:47:18 +02:00 |
|
|
|
4b0021d47f
|
Fixed CASSD
|
2017-05-31 01:12:06 +02:00 |
|
|
|
0d0cc77de1
|
XYZError
|
2017-05-30 23:27:25 +02:00 |
|
|
|
0ae7dfc224
|
Accelerated OCaml Psi messages
|
2017-05-18 18:53:55 +02:00 |
|
|
|
ea70831a90
|
Fixed assert
|
2017-05-18 14:36:06 +02:00 |
|
|
|
ca4ad5687b
|
Parallelized psi_energy
|
2017-05-17 21:23:03 +02:00 |
|
|
|
a1367c13bc
|
Merge branch 'LCPQ-master'
|
2017-05-10 01:35:03 +02:00 |
|
|
|
500bf757e3
|
Introduced Abort Keyword
|
2017-05-10 00:04:34 +02:00 |
|
|
|
3897f1f154
|
Fixed PT2 stoch
|
2017-05-09 17:55:15 +02:00 |
|
TApplencourt
|
414aa32463
|
Add Read / Write for Nuclear Repulsion (usefull for PBC)
|
2017-05-08 16:27:29 +00:00 |
|
|
|
e0812d4b41
|
Removed IPC
|
2017-05-04 15:51:33 +02:00 |
|
|
|
ce10c5052c
|
Travis bug
|
2017-05-03 21:15:54 +02:00 |
|
|
|
8288437ae6
|
Improved CASSD and FCI
|
2017-05-03 19:23:12 +02:00 |
|
|
|
be00409eaf
|
Fixed minor bugs
|
2017-05-02 16:43:55 +02:00 |
|
|
|
2454862cb0
|
Working on print in pt2 stoch
|
2017-04-24 18:20:45 +02:00 |
|
|
|
c9cf03479a
|
Merge some changes
|
2017-04-20 18:38:31 +02:00 |
|
|
|
06efe7ca16
|
Added -state option to qp_edit
|
2017-04-12 14:46:12 +02:00 |
|
|
|
51cff0d890
|
Truncate wave function with -ndet flag of qp_edit
|
2017-04-12 13:15:44 +02:00 |
|
|
|
5261a572e7
|
More ZMQ threads
|
2017-04-07 18:58:08 +02:00 |
|
|
|
93f750d38f
|
Fixed density matrix
|
2017-04-07 18:01:57 +02:00 |
|
|
|
b9bda8dc27
|
Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
|
2017-04-04 17:36:04 +02:00 |
|
|
|
ea86e8f62b
|
Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
|
2017-04-04 17:35:29 +02:00 |
|
|
|
d01ed36a27
|
Fixed OCaml Address in use
|
2017-03-06 18:46:04 +01:00 |
|
|
|
a0736ce4e1
|
Fixed OCaml Address in use
|
2017-03-06 17:32:42 +01:00 |
|
|
|
feb9752ecb
|
Accelerated distributed Davidson
|
2017-03-01 01:19:17 +01:00 |
|
|
|
ff05b13259
|
Update tasks
|
2017-02-28 14:46:32 +01:00 |
|
|
|
0dea2e88c5
|
Removed triangle
|
2017-02-28 13:28:36 +01:00 |
|
|
|
bfdda0b08a
|
Added OcamlLex parser for messages
|
2017-02-27 19:24:19 +01:00 |
|
|
|
3e37fcd12b
|
Wf analyzis
|
2016-12-19 13:27:16 +01:00 |
|
|
|
5e4d5a62e4
|
Randomized multiplet guess
|
2016-12-07 20:51:58 +01:00 |
|
|
|
2dcb4eba0d
|
Fixed Pseudo and dummy atoms
|
2016-11-29 16:43:36 +01:00 |
|
|
|
1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
|
|
|
32f9b1a773
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 22:50:43 +02:00 |
|
|
|
973065319c
|
Introduced QR in Davidson
|
2016-10-18 19:29:50 +02:00 |
|
|
|
85596d9e7a
|
Queuing_system.ml pops from the back and adds to the front
|
2016-10-17 17:40:51 +02:00 |
|
|
|
d7b40e6d1f
|
Removed core from queuing_system
|
2016-10-13 12:32:22 +02:00 |
|
|
|
e356e97e16
|
Introduced qp_run -slave
|
2016-10-12 11:26:21 +02:00 |
|
|
|
e7375d1b9a
|
Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
|
|
|
e0e1b22a51
|
Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
src/ZMQ/utils.irp.f
|
2016-10-06 12:50:21 +02:00 |
|
Yann Garniron
|
1afee06817
|
a davidson task is a range of blocks
|
2016-10-06 09:54:52 +02:00 |
|
|
|
2a53df423f
|
Added qp_create_guess
|
2016-10-06 00:36:05 +02:00 |
|
|
|
9e5ec756b3
|
Fixed Context finalization error in OCaml
|
2016-09-27 10:31:08 +02:00 |
|
|
|
669e5cbd6f
|
Put fast davidson in mrcc
|
2016-09-27 10:10:39 +02:00 |
|
|
|
4e7704a7ca
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-26 20:35:56 +02:00 |
|
|
|
a30a00bab9
|
Moved n_states_diag
|
2016-09-25 23:28:25 +02:00 |
|
|
|
0112cf20f3
|
automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
|
