Anthony Scemama
|
4ddd03bde2
|
Merge pull request #48 from garniron/master
fragmentation bug in selection.irp.f
|
2017-02-10 22:12:52 +01:00 |
|
Yann Garniron
|
3fd719ed7e
|
fragmentation bug in selection.irp.f
|
2017-02-10 19:52:44 +01:00 |
|
|
|
9354d7f5f1
|
Fixed many bugs
|
2017-02-10 03:24:12 +01:00 |
|
|
|
1bea2ef2d5
|
Fixed selection
|
2017-02-10 01:35:03 +01:00 |
|
|
|
92d7bbd57e
|
Fixed PT2 stoch: fragments broken
|
2017-02-10 00:50:37 +01:00 |
|
|
|
9a7db910d9
|
Fixed distributed Davidson
|
2017-02-08 20:54:15 +01:00 |
|
|
|
20edbbd777
|
More frequent teeth updates
|
2017-02-01 22:25:27 +01:00 |
|
|
|
245a2a90ed
|
Fixed Travis
|
2017-02-01 21:52:37 +01:00 |
|
|
|
5f2407ce22
|
Fixed Travis warning
|
2017-02-01 21:39:34 +01:00 |
|
|
|
d1507c937a
|
Optimized selection
|
2017-02-01 20:49:21 +01:00 |
|
|
|
b6b8f7bcba
|
Accelerated selection
|
2017-02-01 18:57:20 +01:00 |
|
|
|
1dfc8979be
|
Reduced nb of tooth fillings
|
2017-02-01 17:53:53 +01:00 |
|
|
|
fe5f640346
|
Corrected bug in pt2stoch
|
2017-02-01 17:00:39 +01:00 |
|
|
|
ca0f0732c2
|
Corrected bug in pt2_find
|
2017-02-01 16:35:47 +01:00 |
|
|
|
832585a6ca
|
Acceleration of pt2_find
|
2017-02-01 15:17:50 +01:00 |
|
|
|
848fda1836
|
Fixed n_core
|
2017-02-01 14:15:18 +01:00 |
|
|
|
17386004bd
|
Acceleration of pt2_find
|
2017-02-01 14:06:57 +01:00 |
|
|
|
3bbc3980c5
|
Corrected bug in pt2stoch
|
2017-02-01 11:39:59 +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 |
|
|
|
67fded7d18
|
work on pt2 stoch
|
2017-01-30 20:15:28 +01:00 |
|
|
|
097083db47
|
Repaired selection
|
2017-01-30 09:38:04 +01:00 |
|
|
|
b08ced8741
|
Simplification
|
2017-01-25 18:52:44 +01:00 |
|
|
|
9e73ed6b1c
|
Efficient fragmentation
|
2017-01-25 17:42:25 +01:00 |
|
|
|
27dd2420dd
|
Bugs+fragments
|
2017-01-25 16:24:02 +01:00 |
|
Yann Garniron
|
ca64c99c38
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2017-01-18 16:06:48 +01:00 |
|
|
|
9ef173e058
|
Amazing new things
|
2017-01-18 16:06:23 +01:00 |
|
Yann Garniron
|
786be9222e
|
merge with scemama master
|
2017-01-18 16:02:29 +01:00 |
|
Yann Garniron
|
1045bed51e
|
Forgot pt2_stoch
|
2017-01-18 15:59:14 +01:00 |
|
Yann Garniron
|
48adebac20
|
bug correction - fixed zlib link
|
2017-01-18 15:53:51 +01:00 |
|
Yann GARNIRON
|
042024f424
|
teeth filling
|
2017-01-18 08:42:17 +01:00 |
|
|
|
ffe7eb1fae
|
Forgot pt2_stoch.irp.f
|
2017-01-16 18:51:01 +01:00 |
|
|
|
9d754cdaee
|
PT2 stoch OK
|
2017-01-16 18:19:00 +01:00 |
|
|
|
2fe656d418
|
Cochonneries
|
2017-01-16 16:31:49 +01:00 |
|
Yann Garniron
|
e93cd9cf32
|
results given during iteration
|
2017-01-16 14:05:24 +01:00 |
|
Yann Garniron
|
4908a68983
|
fixed fragmentation
|
2017-01-13 08:15:36 +01:00 |
|
Yann Garniron
|
28f1c57697
|
removed single selection
|
2017-01-12 17:34:42 +01:00 |
|
Yann Garniron
|
414a798168
|
merge with MASTER
|
2017-01-12 16:48:34 +01:00 |
|
Yann Garniron
|
9e11ebdc72
|
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
|
2017-01-12 16:19:39 +01:00 |
|
Yann Garniron
|
c525fddf44
|
forgot file
|
2017-01-12 15:46:10 +01:00 |
|
Yann Garniron
|
fb1fa1af38
|
hard-coded fragmentation of first generators
|
2017-01-12 15:09:27 +01:00 |
|
Yann Garniron
|
6881056eaf
|
pt2 slave
|
2017-01-05 15:27:05 +01:00 |
|
Yann Garniron
|
5f21ec66e2
|
working
|
2017-01-04 14:44:18 +01:00 |
|
Yann Garniron
|
d1e52144d3
|
bias at long runtime
|
2017-01-04 13:41:37 +01:00 |
|
Yann Garniron
|
e1d014aa41
|
init
|
2017-01-04 10:06:41 +01:00 |
|
|
|
fb5432abe0
|
Better target_pt2_ratio_zmq
|
2016-12-26 19:02:53 +01:00 |
|
|
|
956c1e4680
|
target_pt2_ratio_zmq
|
2016-12-26 17:38:26 +01:00 |
|
|
|
8cbe460f17
|
Introduces PT2max ZMQ
|
2016-12-26 17:11:44 +01:00 |
|
|
|
348032f200
|
Solved MRPT_Utils problem
|
2016-12-12 21:26:01 +01:00 |
|
Anthony Scemama
|
2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
|
|
|
8348862975
|
More applications of H in fci_zmq
|
2016-12-12 14:22:52 +01:00 |
|
|
|
ca9d34864b
|
threshold davidson = thres * 100
|
2016-12-05 09:28:04 +01:00 |
|
|
|
d45d53be71
|
Trying Multi-state
|
2016-12-01 16:28:56 +01:00 |
|
|
|
bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
|
|
|
520bb45be8
|
Accelerated selection
|
2016-11-22 13:03:23 +01:00 |
|
|
|
c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
|
Yann Garniron
|
aebc386a3e
|
removed selection_single
|
2016-11-21 13:45:32 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
|
|
|
3407b6df85
|
Resized array energy
|
2016-11-16 21:28:10 +01:00 |
|
|
|
6c452bb63a
|
Fixed selection slave
|
2016-11-16 15:18:24 +01:00 |
|
|
|
ba04ee0170
|
Added selection_cassd_slave
|
2016-11-16 14:52:12 +01:00 |
|
|
|
4ab7c939e9
|
Better load balancing in fci and cassd
|
2016-11-16 14:00:51 +01:00 |
|
|
|
2b86f75527
|
Fixed travis tests
|
2016-11-14 19:56:54 +01:00 |
|
|
|
9dcc0ba7d9
|
Forgot file
|
2016-11-14 17:55:33 +01:00 |
|
|
|
8ef4332406
|
Introduced CASSD ZMQ
|
2016-11-14 15:50:28 +01:00 |
|
|
|
b51cfbcfbe
|
Forgot file
|
2016-11-11 23:42:59 +01:00 |
|
|
|
fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
|
|
|
b0497c6594
|
Updated FCI for S2 eig
|
2016-11-10 14:42:41 +01:00 |
|
|
|
7ac373c1b3
|
Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
|
|
|
ab7735e3f3
|
Accelerated (7%) access to integrals in PT2
|
2016-11-04 19:15:45 +01:00 |
|
|
|
4aec6f2f00
|
Gained 10% by merging selection files
|
2016-11-04 18:39:36 +01:00 |
|
|
|
a5a34a02f1
|
Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +01:00 |
|
|
|
1a6caf66b5
|
Corrected print bug for excited states:
|
2016-11-02 12:12:36 +01:00 |
|
TApplencourt
|
25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
|
|
|
f3a46c55c1
|
Fixed selection bug
|
2016-10-11 22:44:51 +02:00 |
|
|
|
cde6fd07e3
|
merged
|
2016-10-10 16:03:56 +02:00 |
|
|
|
de4cf9e3e1
|
Removed OpenMP in davidson
|
2016-10-09 00:11:50 +02:00 |
|
|
|
256e2e6eae
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/Full_CI_ZMQ/selection_slave.irp.f
|
2016-10-08 21:48:30 +02:00 |
|
|
|
bd9a93abc9
|
Selection only or selection+davidson helper
|
2016-10-08 21:44:47 +02:00 |
|
|
|
12407798c9
|
Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
src/Davidson/davidson_parallel.irp.f
src/Davidson/u0Hu0.irp.f
|
2016-10-08 21:42:43 +02:00 |
|
Yann Garniron
|
874e6845f0
|
updated selection_slave
|
2016-10-08 19:35:30 +02:00 |
|
|
|
a10c1f144b
|
Allow fci_zmq to select 0 determinants for PT2
|
2016-10-07 12:27:30 +02:00 |
|
|
|
e7375d1b9a
|
Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
|
Yann Garniron
|
7cc21bc38d
|
need to touch dav_size before filling dav_det for ifort
|
2016-10-05 11:27:35 +02:00 |
|
Yann Garniron
|
32e578c261
|
further microlisting splash_pq and spot_isinwf
|
2016-10-05 10:10:28 +02:00 |
|
Yann Garniron
|
71c84f78f1
|
cleaning + microlisted splash_pq
|
2016-10-04 15:08:13 +02:00 |
|
Yann Garniron
|
b49085733a
|
bug with fci_zmq with N_states > 1
|
2016-10-04 11:30:49 +02:00 |
|
Yann Garniron
|
77f34c67ad
|
some cleaning
|
2016-10-04 09:52:41 +02:00 |
|
Yann Garniron
|
74ffa71dc6
|
fci_zmq with N_states > 1
|
2016-10-03 14:30:13 +02:00 |
|
|
|
c5501ef1f9
|
Include S^2 inside davidson
|
2016-09-27 15:55:38 +02:00 |
|
|
|
80805e7abc
|
N_det_generators <= N_det_selectors
|
2016-09-27 09:28:34 +02:00 |
|
|
|
72bff78dba
|
Normalize in input of Davidson
|
2016-09-26 20:34:16 +02:00 |
|
|
|
f75ce67a87
|
FIxed Davidson
|
2016-09-25 22:14:17 +02:00 |
|
|
|
c8a5cf37cd
|
Working on davidson
|
2016-09-23 16:16:48 +02:00 |
|
|
|
9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
|
|
|
1746a14717
|
Compiles with gfortran
|
2016-09-22 21:52:25 +02:00 |
|
|
|
342927be90
|
Rewrote s2
|
2016-09-17 00:13:04 +02:00 |
|
|
|
15157fa0c9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-09-09 19:38:45 +02:00 |
|
