|
a38290cce4
|
Deterministic selection
|
2016-01-04 10:11:40 +01:00 |
|
Yann Garniron
|
389ad54e50
|
forgot some deallocates
|
2016-01-03 10:14:43 +01:00 |
|
Yann Garniron
|
aa6d4c23a5
|
cleaning
|
2016-01-03 10:07:03 +01:00 |
|
|
97a966df04
|
Threshold in MO transformation
|
2016-01-02 22:04:24 +01:00 |
|
|
1e15ebd70b
|
Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
|
|
26cc06de49
|
Renamed cisd_selection in cisd_selected
|
2016-01-02 21:59:03 +01:00 |
|
|
e4b86d9e2b
|
Fixed MP2 and MP2 wf
|
2016-01-02 21:45:28 +01:00 |
|
Yann Garniron
|
16135a7248
|
reduced RAM requirement
|
2016-01-01 11:47:17 +01:00 |
|
Yann Garniron
|
d48ff4c00e
|
removed merdge - buffer size = 8192
|
2015-12-30 11:35:06 +01:00 |
|
Yann Garniron
|
e207c1d51a
|
subroutine merdge
|
2015-12-18 16:19:09 +01:00 |
|
Yann Garniron
|
0ffefd2f75
|
microlist for is_connected_to
|
2015-12-18 14:29:45 +01:00 |
|
Yann Garniron
|
97bc25183f
|
bug in idx_microlist
|
2015-12-18 13:40:03 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
Yann Garniron
|
9a515ed0b6
|
better microlist
|
2015-12-17 22:06:57 +01:00 |
|
Yann Garniron
|
424682a7a1
|
apparently working microlist
|
2015-12-16 16:41:22 +01:00 |
|
Yann Garniron
|
786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
|
TApplencourt
|
e7b2a9377c
|
Set new test value
|
2015-12-15 16:26:47 +01:00 |
|
TApplencourt
|
6992c933ae
|
Lower the precision
|
2015-12-14 08:50:00 +01:00 |
|
TApplencourt
|
3e0b2b5827
|
QP module
|
2015-12-14 08:31:44 +01:00 |
|
TApplencourt
|
86828cc6d6
|
Add bats
|
2015-12-14 08:17:55 +01:00 |
|
TApplencourt
|
97cc7e66e0
|
Fix head in configure
|
2015-12-14 08:16:13 +01:00 |
|
TApplencourt
|
229b7c5bb2
|
Fix travis
|
2015-12-14 08:14:06 +01:00 |
|
TApplencourt
|
c02a7ca735
|
Fix travil
|
2015-12-14 08:13:16 +01:00 |
|
|
6cd35b90bf
|
thr
|
2015-12-11 15:32:05 +01:00 |
|
|
77adda256a
|
Repaired Download in travis
|
2015-12-11 15:11:43 +01:00 |
|
|
9c94916ad1
|
Print error in configure for travis
|
2015-12-11 15:09:19 +01:00 |
|
|
ffaa461afc
|
Added thresh to constants
|
2015-12-11 14:52:29 +01:00 |
|
|
c2063fb722
|
Fixed f77zmq.h in configure
|
2015-12-11 14:40:13 +01:00 |
|
|
13857ccebe
|
Using normalized atomic basis functions now
|
2015-12-11 14:32:41 +01:00 |
|
|
204984bdd8
|
Fixed AO integrals (reliable socket)
|
2015-12-09 23:20:34 +01:00 |
|
|
9661db8cf8
|
Updated bitmasks when the number of MOs is < ao_num
|
2015-12-09 21:21:03 +01:00 |
|
|
53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
|
|
6025113cbc
|
Canonical orthonormalization
|
2015-12-09 10:18:12 +01:00 |
|
|
fe2531a5dd
|
Add SVD in natural orbitals
Conflicts:
src/Utils/LinearAlgebra.irp.f
|
2015-12-08 15:44:09 +01:00 |
|
|
b39ae633a4
|
1.d-4 threshold in orthonormalization
|
2015-12-08 15:43:36 +01:00 |
|
|
72925c9857
|
touch only if executable
|
2015-12-08 15:03:56 +01:00 |
|
|
f51269dd79
|
Corrected date in Git.ml
|
2015-12-08 14:40:23 +01:00 |
|
|
e85a5927a1
|
Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
|
|
e27a7ccec1
|
touch only if executable
|
2015-12-08 12:23:03 +01:00 |
|
|
cdb7f35e48
|
tput sgr0 after vim
|
2015-12-08 12:21:05 +01:00 |
|
|
88205e0b25
|
Added Git.ml generation in ocaml
|
2015-12-08 11:39:24 +01:00 |
|
|
e223b1b7e4
|
Add ZMQ before ocaml install
|
2015-12-08 11:31:02 +01:00 |
|
|
7f65192e68
|
Added ZMQ in ocaml installation
|
2015-12-07 22:26:42 +01:00 |
|
|
cc56ac8d3a
|
Task Server
|
2015-12-07 22:05:41 +01:00 |
|
|
989b087f59
|
Merge lpqsv26:/home/caffarel/quantum_package
|
2015-12-04 20:08:25 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
|
|
cdf11866c4
|
Created task server in ocaml
|
2015-12-03 23:51:10 +01:00 |
|
Anthony Scemama
|
e6d9cd894a
|
Merge pull request #122 from garniron/master
bug in MRCC_dress
|
2015-12-02 16:09:13 +01:00 |
|
Yann Garniron
|
27748e81d5
|
some cleaning in MRCC_dress
|
2015-12-02 12:25:50 +01:00 |
|
garniron
|
3d98477522
|
Merge pull request #6 from LCPQ/master
merge with LCPQ
|
2015-12-02 12:21:45 +01:00 |
|