Anthony Scemama
94f01c0892
Bugs to fix ( #50 )
...
* Add config for knl
* Add mising readme
* Add .gitignore
* Add pseudo to qp_convert
* Working pseudo
* Dressed matrix for pt2 works for one state
* now eigenfunction of S^2
* minor modifs in printing
* Fixed the perturbation with psi_ref instead of psi_det
* Trying do really fo sin free multiple excitations
* Beginning to merge MRCC and MRPT
* final version of MRPT, at least I hope
* Fix 404: Update Zlib Url.
* Delete ifort_knl.cfg
* Update module_handler.py
* Update pot_ao_pseudo_ints.irp.f
* Update map_module.f90
* Restaure map_module.f90
* Update configure
* Update configure
* Update sort.irp.f
* Update sort.irp.f
* Update selection.irp.f
* Update selection.irp.f
* Update dressing.irp.f
* TApplencourt IRPF90 -> LCPQ
* Remove `irpf90.make` in dependency
* Update configure
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Update configure
* pouet
* density based mrpt2
* debugging FOBOCI
* Added SCF_density
* New version of FOBOCI
* added density.irp.f
* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
* added track_orb.irp.f
* minor changes
* minor modifs in FOBOCI
* med
* Minor changes
* minor changes
* strange things in MRPT
* minor modifs
mend
* Fix #185 (Graphviz API / Python 2.6)
* beginning to debug dft
* fixed the factor 2 in lebedev
* DFT integration works for non overlapping densities
* DFT begins to work with lda
* KS LDA is okay
* added core integrals
* mend
* Beginning logn range integrals
* Trying to handle two sets of integrals
* beginning to clean erf integrals
* Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
b12e898b11
Fixed selection
2017-04-19 16:21:02 +02:00
1ac36ab762
Accelerated selection
2017-04-19 15:31:12 +02:00
04e9918b90
Davidson ZMQ OK
2017-04-17 01:36:16 +02:00
7a09448f62
OpenMP davidson
2017-04-14 18:11:02 +02:00
2e65943c0b
Bug corrected in selection tasks
2017-04-14 12:04:21 +02:00
6d30e194b8
working on davidson
2017-04-13 20:04:35 +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
4103b1d3e1
Bug in pt2 stoch
2017-04-12 15:32:02 +02:00
ae7b7024de
Corrcted output in pt2_stoch
2017-04-12 15:11:47 +02:00
174144f357
pt2_stoch
2017-04-12 15:08:41 +02:00
d89cbacca5
Compiles with gfortran
2017-04-12 15:05:48 +02:00
06efe7ca16
Added -state option to qp_edit
2017-04-12 14:46:12 +02:00
60164de0c0
Accelerated selection
2017-03-30 01:13:27 +02:00
3d21999c7e
ZMQ checks
2017-03-25 11:57:06 +01:00
57c5892d47
Plumbing
2017-03-20 16:53:09 +01:00
010afbc4f6
Perturbative triples deactivated
2017-03-17 12:17:05 +01:00
abf9073a69
Fixed pt2 stoch print
2017-03-13 01:04:48 +01:00
fce537fea9
Introduced PT2stoch
2017-03-13 00:26:21 +01:00
9ae8a25ab0
Fixed stoch
2017-03-03 23:14:04 +01:00
8da52b8f59
Fixed communications
2017-03-03 22:20:57 +01:00
11932f5540
Fixed FCI_ZMQ
2017-03-03 12:02:21 +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
af7032cf0a
Save wf after selection
2017-02-27 21:33:29 +01:00
c390ee3266
Format in print
2017-02-13 00:04:03 +01:00
da50bc6f72
Provide fragment count
2017-02-12 09:37:00 +01:00
63130aa627
Fixed travis
2017-02-10 23:46:14 +01:00
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
Anthony Scemama
5610a2f2c2
Merge pull request #37 from garniron/fci_integral
...
Fci integral
2016-09-09 19:38:31 +02:00
5e7d914f4d
Added -q to qp_set_frozen_core
2016-09-09 19:31:30 +02:00
Yann Garniron
e78f316936
changed phasemask representation
2016-09-08 17:34:56 +02:00
Yann Garniron
90b84581b0
enforced electron pair ban
2016-09-08 15:22:09 +02:00
Yann Garniron
741b5deaba
removed debug checks
2016-09-08 12:27:37 +02:00
Yann Garniron
2b35d4b863
working debug version
2016-09-08 10:12:28 +02:00
Yann Garniron
418c096af7
Full_CI was missing from Full_CI_ZMQ children modules
2016-09-06 09:19:54 +02:00
Yann Garniron
497a6a0f29
removed prints
2016-09-05 17:18:01 +02:00
Yann Garniron
18084047e4
compiles - does not work
2016-09-05 17:16:09 +02:00
Yann Garniron
db3c8bb87b
init - not working
2016-09-01 14:43:13 +02:00
8b530a6db6
Added PT2 to FCI ZMQ
2016-08-04 15:15:14 +02:00
ff2dcf069e
Multiple generators per task
2016-08-03 00:18:53 +02:00
76f2953a02
Select doubles before singles in zmq
2016-08-02 17:23:39 +02:00
eb15a392be
No more davidson on clients
2016-08-01 23:08:22 +02:00
2dd38c0bdb
Corrected linger bug
2016-08-01 20:31:23 +02:00
36a6bd01c6
Removed prints
2016-08-01 20:03:46 +02:00
Yann Garniron
3bd401513d
Bugs
2016-08-01 17:15:03 +02:00
Yann Garniron
8da0509c5e
Massively parallel selection
2016-08-01 16:05:40 +02:00
Yann Garniron
09cd6ddd26
unresolved conflict
2016-07-27 16:10:02 +02:00
