|
|
3b2d23c745
|
Fixed CSC
|
2017-04-18 00:18:59 +02:00 |
|
|
|
a888564851
|
CSC storage for singles alpha
|
2017-04-18 00:17:16 +02:00 |
|
|
|
9e454d267b
|
CSC storage for singles alpha
|
2017-04-18 00:02:01 +02:00 |
|
|
|
fd882fc0c9
|
Radix sort for negative numbers
|
2017-04-17 22:59:12 +02:00 |
|
Emmanuel Giner
|
3e12b2f359
|
Handling of two different mo and ao integrals map
|
2017-04-17 12:41:00 +02:00 |
|
|
|
dc2481c966
|
Less memory in Davdison
|
2017-04-17 03:58:02 +02:00 |
|
|
|
30d529aeb2
|
Less memory in Davdison
|
2017-04-17 02:54:19 +02:00 |
|
|
|
04e9918b90
|
Davidson ZMQ OK
|
2017-04-17 01:36:16 +02:00 |
|
Emmanuel Giner
|
bf2e02dc9d
|
beginning to clean erf integrals
|
2017-04-16 22:49:38 +02:00 |
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|
|
d72440a44c
|
Working on Davdison
|
2017-04-16 22:23:11 +02:00 |
|
|
|
c30bdd34b8
|
fixed Davidson
|
2017-04-16 12:08:12 +02:00 |
|
|
|
957fa694e2
|
Debugged Davidson for large Ndet
|
2017-04-16 03:24:03 +02:00 |
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|
|
9d3d843bc7
|
Debugged Davidson for large Ndet
|
2017-04-16 01:28:35 +02:00 |
|
|
|
fd6af192b2
|
Davidson OK
|
2017-04-15 01:07:38 +02:00 |
|
Emmanuel Giner
|
5da6b38206
|
Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-04-14 19:23:19 +02:00 |
|
Emmanuel Giner
|
54abf1ddc4
|
Beginning logn range integrals
|
2017-04-14 19:23:12 +02:00 |
|
Emmanuel Giner
|
63b59f7d30
|
med
|
2017-04-14 19:10:18 +02:00 |
|
Emmanuel Giner
|
04bb08be96
|
mend
|
2017-04-14 19:09:50 +02:00 |
|
|
|
bddd875af7
|
OpenMP davidson
|
2017-04-14 18:16:31 +02:00 |
|
|
|
7a09448f62
|
OpenMP davidson
|
2017-04-14 18:11:02 +02:00 |
|
Emmanuel Giner
|
1df5dced1e
|
KS LDA is okay
|
2017-04-14 17:33:35 +02:00 |
|
|
|
923eec3c25
|
OpenMP davidson
|
2017-04-14 16:49:08 +02:00 |
|
|
|
23685ab5d0
|
New Davidson OK
|
2017-04-14 15:41:35 +02:00 |
|
|
|
3a824d5d0a
|
New Davidson OK
|
2017-04-14 15:04:29 +02:00 |
|
Emmanuel Giner
|
5b8175e818
|
DFT begins to work with lda
|
2017-04-14 12:50:27 +02:00 |
|
|
|
2e65943c0b
|
Bug corrected in selection tasks
|
2017-04-14 12:04:21 +02:00 |
|
|
|
26c591c183
|
Fast davidson
|
2017-04-14 11:18:13 +02:00 |
|
|
|
77f38a94a2
|
working on davidson
|
2017-04-14 11:09:55 +02:00 |
|
Emmanuel Giner
|
226ca23af8
|
DFT integration works for non overlapping densities
|
2017-04-14 01:16:21 +02:00 |
|
|
|
6d30e194b8
|
working on davidson
|
2017-04-13 20:04:35 +02:00 |
|
Emmanuel Giner
|
b0a3c73b89
|
fixed the factor 2 in lebedev
|
2017-04-13 18:32:14 +02:00 |
|
Emmanuel Giner
|
03c50ebd2f
|
merged with toto
|
2017-04-13 16:27:08 +02:00 |
|
Emmanuel Giner
|
dab0f90731
|
beginning to debug dft
|
2017-04-13 14:55:10 +02:00 |
|
|
|
e0183e998c
|
Fixed CASSD
|
2017-04-12 20:23:04 +02:00 |
|
|
|
11aeaa91c7
|
Removed integer*2
|
2017-04-12 19:50:56 +02:00 |
|
|
|
1d6593a288
|
pedantic changes
|
2017-04-12 19:29:21 +02:00 |
|
|
|
1f96871534
|
Fixed memory bugs
|
2017-04-12 18:44:20 +02:00 |
|
|
|
7af4c3705b
|
Fixed travis
|
2017-04-12 16:07:29 +02:00 |
|
|
|
6469a6547f
|
openmp
|
2017-04-12 15:39:16 +02:00 |
|
|
|
d89cbacca5
|
Compiles with gfortran
|
2017-04-12 15:05:48 +02:00 |
|
|
|
a9f225ef89
|
Added delay in ZMQ
|
2017-04-10 16:43:17 +02:00 |
|
|
|
e00a631641
|
Delay in zmq
|
2017-04-10 16:25:45 +02:00 |
|
|
|
c22289ece5
|
Delay in zmq
|
2017-04-10 16:21:35 +02:00 |
|
|
|
386b83a2ae
|
Reduced nb of threads
|
2017-04-08 21:11:24 +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 |
|
|
|
7c8506386f
|
Same spin OK
|
2017-04-02 16:42:32 +02:00 |
|
|
|
f5903b960c
|
Debug in davidson
|
2017-04-01 00:14:09 +02:00 |
|
|
|
d8b5cd06a6
|
Optimized get_spin_single_excitations
|
2017-03-30 15:26:29 +02:00 |
|
|
|
60164de0c0
|
Accelerated selection
|
2017-03-30 01:13:27 +02:00 |
|
Emmanuel Giner
|
65a7de3182
|
minor modifs
mend
|
2017-03-27 15:29:19 +02:00 |
|
Emmanuel Giner
|
6e91ca9104
|
minor modifs
mend
|
2017-03-27 15:28:20 +02:00 |
|
Emmanuel Giner
|
c289a410f7
|
merged toto
|
2017-03-27 15:15:46 +02:00 |
|
|
|
f8da3159f0
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-03-25 11:57:12 +01:00 |
|
|
|
3d21999c7e
|
ZMQ checks
|
2017-03-25 11:57:06 +01:00 |
|
|
|
1ae57b97f8
|
Temporary fix for parallel davdison
|
2017-03-25 11:56:08 +01:00 |
|
Emmanuel Giner
|
89ae9650aa
|
minor changes
|
2017-03-24 22:31:06 +01:00 |
|
|
|
2cd4a513dc
|
Accelerated Davidson MRCC
|
2017-03-23 15:41:27 +01:00 |
|
|
|
05c88a79ba
|
MRCC optimizations
|
2017-03-23 15:13:11 +01:00 |
|
Emmanuel Giner
|
f188250b24
|
merged files
|
2017-03-20 16:34:57 +01:00 |
|
Emmanuel Giner
|
5ec072ea2d
|
med
|
2017-03-20 16:21:41 +01:00 |
|
Emmanuel Giner
|
3b8239976a
|
minor modifs in FOBOCI
|
2017-03-20 16:21:00 +01:00 |
|
|
|
767906a051
|
Localized MOs
|
2017-03-20 12:11:54 +01:00 |
|
|
|
8703a06c4f
|
Fixed pseudos
|
2017-03-17 19:05:30 +01:00 |
|
|
|
99bcc9c04a
|
Removed OpenMP in pseudos
|
2017-03-17 18:45:52 +01:00 |
|
Emmanuel Giner
|
a72b890b92
|
debugging FOBOCI
|
2017-03-16 21:21:27 +01:00 |
|
|
|
b4d6779d8c
|
Super fast density matrix
|
2017-03-13 12:38:22 +01:00 |
|
|
|
7cb17e0a48
|
Super fast density matrix
|
2017-03-13 12:27:13 +01:00 |
|
|
|
7c8201a950
|
Added DDCI
|
2017-03-11 11:15:01 +01:00 |
|
|
|
0aadde30a0
|
OMP atomic
|
2017-03-06 18:55:53 +01:00 |
|
|
|
b4395468a1
|
Optims davidson
|
2017-03-06 18:29:39 +01:00 |
|
|
|
8da52b8f59
|
Fixed communications
|
2017-03-03 22:20:57 +01:00 |
|
|
|
317ca2fbaa
|
Fixed Distributed Davidson of a bitch
|
2017-03-03 12:15:49 +01:00 |
|
|
|
feb9752ecb
|
Accelerated distributed Davidson
|
2017-03-01 01:19:17 +01:00 |
|
|
|
9afc82c878
|
Less pressure on qp_run when ading tasks
|
2017-02-28 22:43:59 +01:00 |
|
|
|
ff05b13259
|
Update tasks
|
2017-02-28 14:46:32 +01:00 |
|
|
|
0dea2e88c5
|
Removed triangle
|
2017-02-28 13:28:36 +01:00 |
|
|
|
cc53cff932
|
Print nb occ patterns
|
2017-02-27 21:44:28 +01:00 |
|
|
|
c9fe212503
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-27 12:31:52 +01:00 |
|
|
|
8b1d083de9
|
Memory in Davidson
|
2017-02-27 12:31:41 +01:00 |
|
|
|
c390ee3266
|
Format in print
|
2017-02-13 00:04:03 +01:00 |
|
|
|
9354d7f5f1
|
Fixed many bugs
|
2017-02-10 03:24:12 +01:00 |
|
|
|
92d7bbd57e
|
Fixed PT2 stoch: fragments broken
|
2017-02-10 00:50:37 +01:00 |
|
|
|
67f8fc8e3e
|
Parallelized make_s2_eigenfunction
|
2017-02-09 20:32:00 +01:00 |
|
|
|
3b935080b4
|
Dummy read in integrals when restart
|
2017-02-08 20:58:18 +01:00 |
|
|
|
9a7db910d9
|
Fixed distributed Davidson
|
2017-02-08 20:54:15 +01:00 |
|
Emmanuel Giner
|
4e0c71df10
|
density based mrpt2
|
2017-02-06 21:28:01 +01:00 |
|
Emmanuel Giner
|
de209b3fa8
|
pouet
|
2017-02-03 11:51:22 +01:00 |
|
|
|
ca6672c250
|
Removed PUSH/PULL
|
2017-02-01 21:46:20 +01:00 |
|
|
|
848fda1836
|
Fixed n_core
|
2017-02-01 14:15:18 +01:00 |
|
|
|
f56246b456
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-01 11:29:38 +01:00 |
|
|
|
aac30f9b66
|
Removed PUSH/PULL
|
2017-02-01 11:29:17 +01:00 |
|
|
|
edc3cde211
|
Corrected bug in PT2
|
2017-01-31 21:52:31 +01:00 |
|
|
|
cdd59910ff
|
Corrected for use with new irpf90
|
2017-01-31 21:48:47 +01:00 |
|
|
|
097083db47
|
Repaired selection
|
2017-01-30 09:38:04 +01:00 |
|
Thomas Applencourt
|
885ae02458
|
Update sort.irp.f
|
2017-01-25 20:06:48 -06:00 |
|
Thomas Applencourt
|
933efb26f6
|
Update sort.irp.f
|
2017-01-25 19:58:10 -06:00 |
|
Thomas Applencourt
|
44ccc24e72
|
Restaure map_module.f90
|
2017-01-19 16:29:50 -06:00 |
|
Thomas Applencourt
|
6185049a20
|
Merge branch 'master' into master
|
2017-01-19 16:10:32 -06:00 |
|
Thomas Applencourt
|
6d37f3202d
|
Update map_module.f90
|
2017-01-19 16:06:54 -06:00 |
|
