8594f26e45
Merge branch 'dev' into features_periodic
2020-02-26 10:54:38 +01:00
cb0a9d2750
Merge branch 'master' into features_periodic
2020-02-26 10:46:31 +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
Kevin Gasperich
7e3e2b9db9
minor
2020-02-25 10:26:53 -06:00
Kevin Gasperich
f7a7ba2a3e
started complex h_apply
2020-02-25 09:11:16 -06:00
Kevin Gasperich
01d6d5acbc
complex nos
2020-02-24 18:12:30 -06:00
Kevin Gasperich
338e793ed6
complex zmq determinants
2020-02-24 16:36:56 -06:00
Kevin Gasperich
3982ee4479
s2 complex
2020-02-24 15:57:20 -06:00
Kevin Gasperich
dffd10375b
wee complex slater rules
2020-02-24 15:11:13 -06:00
Kevin Gasperich
ed5a9fa404
finished complex slater rules
2020-02-24 15:02:05 -06:00
Kevin Gasperich
a2b662d795
i_h_j_single_spin_complex
2020-02-24 14:54:48 -06:00
Kevin Gasperich
7d55f314a4
i_h_psi_minilist_complex
2020-02-24 14:53:22 -06:00
Kevin Gasperich
6584bd46db
i_h_psi_complex
2020-02-24 14:50:06 -06:00
Kevin Gasperich
c2e1301f27
fixed orbital ordering for complex
2020-02-24 14:43:01 -06:00
Kevin Gasperich
953cf04616
separated psi_coef_min/max from abs_psi_coef_min/max
2020-02-24 13:38:49 -06:00
Kevin Gasperich
315ad54dc7
separated providers for sorted wfn
...
separate psi_coef_sorted and psi_coef_sorted_bit from linked providers
reuse same det_sorted and order for complex
2020-02-24 13:28:29 -06:00
Kevin Gasperich
7db223f6f3
minor changes
2020-02-24 11:34:52 -06:00
Kevin Gasperich
29670d4729
fixed typo
2020-02-24 11:19:45 -06:00
Kevin Gasperich
1fc25159a0
complex slater rules
2020-02-24 08:12:31 -06:00
Kevin Gasperich
0e31cfee7f
complex slater_rules_wee_mono
2020-02-23 16:40:26 -06:00
Kevin Gasperich
5ee3fc6e43
complex determinants
2020-02-23 16:23:50 -06:00
Kevin Gasperich
156be3b1bb
minor changes
2020-02-23 16:05:23 -06:00
Kevin Gasperich
6d12abf088
working on complex determinants
2020-02-21 15:54:48 -06:00
Kevin Gasperich
bcf824cc18
providers for diag one elec mo ints
2020-02-20 15:22:03 -06:00
Kevin Gasperich
1c838a30d6
working on complex determinants
2020-02-20 14:56:47 -06:00
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
Kevin Gasperich
5c66e4b99f
complex determinants
2020-02-19 17:59:27 -06:00
Kevin Gasperich
c0ee3714e6
complex determinants
2020-02-19 14:55:00 -06:00
Kevin Gasperich
31e04c2ab6
complex determinants
2020-02-19 14:30:39 -06:00
Kevin Gasperich
ce87a62086
starting complex determinants
2020-02-19 12:47:22 -06:00
7e26342cfb
Merge pull request #79 from QuantumPackage/dev
...
Dev
2020-02-12 17:33:59 -06:00
56cd9239fd
Merge pull request #76 from QuantumPackage/features_emsl
...
Features emsl
2020-02-12 14:39:15 -06:00
82e68255b2
Removed qmcpack specific function
2020-02-12 13:08:05 -06:00
514b3172fc
Merge remote-tracking branch 'origin/dev' into features_periodic
2020-01-13 14:14:01 +01:00
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
46d61b4117
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +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
