3d6a75ca42
Fixed comment
2021-01-25 22:55:27 +01:00
2785a7f4cd
cfg->det
2021-01-25 22:47:43 +01:00
6553b53d1d
Restore Davidson task size
2021-01-24 11:30:49 +01:00
9ea755c757
Binary search in det to configuration
2021-01-21 22:28:13 +01:00
6d33e6ce81
Moved selection_weight
2020-12-23 02:46:27 +01:00
239ba03231
Fixed multi-state exc_max
2020-12-22 01:36:04 +01:00
a982b0d196
Global Replacement of 'occupation pattern' with 'configuration'
2020-12-22 00:55:14 +01:00
23a96f54ac
Multi-state Exc_max
2020-12-22 00:27:09 +01:00
c413f07691
Minor changes
2020-12-15 23:46:19 +01:00
50bc1b0d3c
Set zeros in CIS wave functions
2020-11-11 01:27:33 +01:00
6c930b70f5
Added restoration of symmetry
2020-11-11 01:12:52 +01:00
fd7825ea74
Changed default weight_selection to 1
2020-09-03 16:16:16 +02:00
Kevin Gasperich
233f9d8f28
remove shift by S_z2_Sz (now included in diag_S_mat_elem)
2020-08-21 12:42:08 -05:00
Kevin Gasperich
770b4f6628
compute s_z2_sz in diag_S_mat_elem
2020-08-21 12:30:14 -05:00
b97a6004d3
Update cache for travis
2020-08-07 19:32:36 +02:00
27369e5df8
Commented ZMH_HWM
2020-04-21 23:30:37 +02:00
Emmanuel Giner LCT
a659174451
cleaned some dirty non ascii character
2020-03-31 18:40:20 +02:00
be3aa1af71
Removed divide by zero for travis
2020-03-18 10:50:16 +01:00
79f47d024b
First python3 3 working installation
2020-03-17 18:02:29 +01:00
1a1d73cd6c
Message for S2 eigenvalues
2020-03-17 16:14:55 +01:00
22e54cecd1
Fixed broken filter_integrals in h_apply
2020-03-06 15:47:33 +01:00
28578c0562
use zmq_f77_free.h
2020-03-05 08:51:39 +01:00
547fea1d58
Sorted and uniqued REPLACE file
2020-02-26 09:52:48 +01:00
e4734e9480
Removed old ZMQ-PT2 routines
2020-02-26 09:48:31 +01:00
5c404a21d9
Merge branch 'master' into dev
2020-02-20 20:51:32 +01:00
Kevin Gasperich
38a92488f6
Update occ_pattern.irp.f
2020-02-20 12:49:34 -06:00
82e68255b2
Removed qmcpack specific function
2020-02-12 13:08:05 -06:00
c50707568c
New weights in selection
2020-01-07 15:48:37 +01:00
9fd07ced0e
Merge branch 'master' into dev
2020-01-07 11:44:20 +01:00
Anouar Benali
aded338cc5
Fix for save_for_qmcpack ( #72 )
2020-01-02 13:17:17 -06:00
0b2fe07290
New selection scheme with SA, variance and rPT2
2019-12-17 10:54:03 +01:00
08d197ebbb
Optimizations
2019-11-18 20:06:05 +01:00
Emmanuel Giner LCT
b470cb6c1e
state average works
2019-10-25 17:31:09 +02:00
Emmanuel Giner LCT
9ba571a910
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT
40239f100c
Merge alors
2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
502e787323
added general svd for new mo
2019-10-24 13:44:40 +02:00
Emmanuel Giner LCT
37a295eec1
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-10-21 17:33:04 +02:00
Emmanuel Giner LCT
68fa6c332e
minor modifs
2019-10-21 17:32:38 +02:00
cebc19a601
Merge Master ( #69 )
...
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fix configure
* Improving scaling of pt2 with network
* Router/dealer in qp_tunnel
* Reduced size of qp2.png
* Exclude temp files in tar
* Introduce NO_CACHE in configure for daily test
* Faster determinants in OCaml
* We always give max 10k dets in qp_edit. Read-only if more
* Fixed save_natorb
* Fixing bug in qp_edit
* Comments
* Biblio (#61 )
* Biblio (#62 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* Checking number of electrons in MOs
* Biblio (#64 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
* Fixed 6-31G and quickstart (#65 )
* Fixed 6-31 basis sets
* Bug in quickstart
* Biblio (#66 )
* Bugfix (#67 )
* Fixing opam installation
* Fixed 6-31 basis sets
* Bug in quickstart
* Use irpf90 v1.7.6
* Fix IRPF90 Path
2019-10-21 16:45:00 +02:00
Emmanuel Giner LCT
dfd5f25af7
put the openmp 2rdm
2019-07-16 19:51:53 +02:00
Emmanuel Giner LCT
33b38b5d78
fixed generators problem for cisd in casscf
2019-07-15 15:47:48 +02:00
Emmanuel Giner
9bb66d5b3a
added the RDMS
2019-06-27 18:23:28 +02:00
03003690ed
Documentation
2019-06-21 12:08:58 +02:00
72f920e111
Update do_single_excitation
2019-06-17 19:21:01 +02:00
b71579ab43
Moved print_e_components
2019-06-05 16:17:53 +02:00
7c285bddf3
Printing of components of energy:
2019-06-05 15:38:05 +02:00
4a72ca6b12
Added switch for multiple selection weights, including variance
2019-06-04 11:20:00 +02:00
ce0a5f4e70
Added selection factor
2019-06-04 11:16:20 +02:00
7ddc21ee5b
Deterministic PT2 for < 1000 dets
2019-05-27 12:08:51 +02:00
eginer
0b3c2804a2
added check_sym
2019-04-26 17:31:15 +02:00
