|
|
ddcc1a5e51
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2017-06-26 09:30:09 +02:00 |
|
Anthony Scemama
|
a59a6b002c
|
Create fci_zmq_pt2 for PR #203
|
2017-06-26 09:29:14 +02:00 |
|
|
|
3756b0a26a
|
Added mo_energies as diff of expectation values of ionized wfs
|
2017-06-23 15:18:19 +02:00 |
|
|
|
7eb7e2134a
|
Working on dressing
|
2017-06-20 19:26:14 +02:00 |
|
Thomas Applencourt
|
73de13320b
|
Merge pull request #201 from scemama/master
DIIS in HF + Fixed FCI bugs (correlation_ratio)
|
2017-06-19 10:03:14 -05:00 |
|
|
|
22e08fa6d6
|
Fixed bug
|
2017-06-19 11:14:03 +02:00 |
|
|
|
1814e2f3e7
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-06-19 09:43:01 +02:00 |
|
|
|
14158742bf
|
Review
|
2017-06-19 09:42:52 +02:00 |
|
Anthony Scemama
|
fb66363edd
|
Merge branch 'master' into master
|
2017-06-16 18:43:17 +02:00 |
|
|
|
1d1d680bdd
|
Update Travis
|
2017-06-16 18:28:05 +02:00 |
|
|
|
19fa7dc257
|
Update Travis to trusty
|
2017-06-16 18:07:27 +02:00 |
|
|
|
bee9f60769
|
Fixed DIIS
|
2017-06-16 17:48:09 +02:00 |
|
|
|
783c890dbe
|
Fixed SCF
|
2017-06-16 15:59:23 +02:00 |
|
|
|
7b55cfad05
|
Cusp dressing almost OK
|
2017-06-16 15:35:52 +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 |
|
|
|
b65846597a
|
Fixed bugs in dressing
|
2017-06-12 16:31:34 +02:00 |
|
|
|
7ccd2c962c
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/read_integral/read_integrals_mo.irp.f
|
2017-06-08 22:16:42 +02:00 |
|
|
|
4cb4d5e416
|
Working on Slater dressing
|
2017-06-08 22:15:42 +02:00 |
|
Anthony Scemama
|
6625918d1f
|
Merge (#54)
* Fix #194
* Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
|
2017-06-08 21:31:43 +02:00 |
|
Thomas Applencourt
|
d533eb50c1
|
Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
|
2017-06-08 21:30:39 +02:00 |
|
|
|
9242ca4584
|
read_integrals works
|
2017-06-08 11:19:35 +02:00 |
|
|
|
ed0336a85b
|
SlaterDressed
|
2017-06-08 10:25:42 +02:00 |
|
|
|
ab626735de
|
Valgrind OK with dsyevr
|
2017-06-07 23:31:41 +02:00 |
|
|
|
c23ca86017
|
Introduced DSYEVR
|
2017-06-07 23:05:00 +02:00 |
|
|
|
5f9e60668c
|
Fixing travis
|
2017-06-07 22:19:27 +02:00 |
|
|
|
df92bd52e4
|
Fixing travis
|
2017-06-07 21:56:46 +02:00 |
|
|
|
c49720fdae
|
Trying to fix travis
|
2017-06-06 00:51:40 +02:00 |
|
|
|
b2e978c170
|
Trying to fox travis
|
2017-06-06 00:39:35 +02:00 |
|
|
|
d54d64ded8
|
Trying to fix travis
|
2017-06-06 00:26:47 +02:00 |
|
|
|
7e1ada6338
|
Raised rcond in DIIS
|
2017-06-06 00:15:01 +02:00 |
|
|
|
94828d8fb8
|
Removed dsyevd
|
2017-06-03 01:23:59 +02:00 |
|
|
|
2ce0e5d490
|
Fixed Travis
|
2017-06-03 01:14:20 +02:00 |
|
|
|
7bd75d687b
|
Safer dsyevd
|
2017-06-03 00:45:44 +02:00 |
|
|
|
badf770d2b
|
Fixed travis
|
2017-06-03 00:21:42 +02:00 |
|
|
|
d27d69fbb8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-06-03 00:09:39 +02:00 |
|
|
|
f3ce7d3cfb
|
Fine tuned SCF
|
2017-06-03 00:09:02 +02:00 |
|
|
|
de4ba1961f
|
Finalized DIIS
|
2017-06-02 23:53:44 +02:00 |
|
|
|
54b5e86608
|
Fixed for closed shells
|
2017-06-02 22:49:42 +02:00 |
|
|
|
d56c998b2a
|
Merge branch 'master' of github.com:pfloos/quantum_package into titou
|
2017-06-02 14:58:06 +02:00 |
|
|
|
e15fbd2371
|
Almost working
|
2017-06-02 14:56:34 +02:00 |
|
|
|
bd14aac9bf
|
(T)
|
2017-06-02 01:15:29 +02:00 |
|
|
|
673747d530
|
Changed Primitive.ml into GaussianPrimitive.ml
|
2017-05-31 23:47:18 +02:00 |
|
|
|
840fe12c9d
|
Fixed JM-MRPT2
|
2017-05-31 19:03:49 +02:00 |
|
|
|
4fe9c8d844
|
Fixed wrong assert
|
2017-05-31 17:50:59 +02:00 |
|
|
|
9c234b2d46
|
Minor changes in mp2
|
2017-05-31 02:34:54 +02:00 |
|
|
|
0fdd35c934
|
Fixed MP2_wf
|
2017-05-31 02:03:29 +02:00 |
|
|
|
1032e132a3
|
Fixed CASSD
|
2017-05-31 01:23:38 +02:00 |
|
|
|
4b0021d47f
|
Fixed CASSD
|
2017-05-31 01:12:06 +02:00 |
|
|
|
0d0cc77de1
|
XYZError
|
2017-05-30 23:27:25 +02:00 |
|
