Kevin Gasperich
464a6d70c4
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
8fdd44c6f0
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-05-29 00:11:16 +02:00
2208d58c58
Read only the n first atoms in xyz
2020-05-29 00:11:10 +02:00
75891f14b7
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
602e9e6fe7
Working on normf
2020-05-11 11:17:03 +02:00
13995ab02b
Clean ZMQ termination
2020-04-06 09:28:38 -05:00
7239f5a5b8
Clean ZMQ termination
2020-04-06 00:37:52 +02:00
95bf96feb9
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-03-18 16:43:44 +01:00
44d73d232a
Merge branch 'dev' into to_merge
2020-03-18 16:29:48 +01:00
a4331ec6e4
Merge branch 'dev' into features_python3
2020-03-17 16:15:47 +01:00
77ca529072
Perturbation type
2020-03-06 18:12:04 +01:00
bc04139a54
Started working on OCaml. Need to go further for qp_edit
2020-03-05 16:19:20 +01:00
7e26342cfb
Merge pull request #79 from QuantumPackage/dev
...
Dev
2020-02-12 17:33:59 -06:00
Kevin Gasperich
2cffbdcc9d
significant restructuring of complex int parts
...
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2
converter needs to be tested (might need to transpose some axes in arrays)
converter has extra garbage that needs to be removed after testing
2020-02-12 16:34:32 -06:00
a812993d8c
Fixed tests
2020-02-05 11:48:44 +01:00
ad8adda841
Documentation in configure
2020-02-04 19:04:36 +01:00
c22daadf40
Moving to Python3.
2020-01-27 22:30:01 +01:00
514b3172fc
Merge remote-tracking branch 'origin/dev' into features_periodic
2020-01-13 14:14:01 +01:00
9fd07ced0e
Merge branch 'master' into dev
2020-01-07 11:44:20 +01:00
ff209ff451
Fixed OCaml
2019-12-02 23:53:10 +01:00
46d61b4117
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
4dde03bf38
Allow negative charges in qp_create_ezfio
2019-11-26 14:27:48 +01:00
35e8e70a1f
removed warnings in ocaml
2019-11-19 18:17:50 +01:00
d00f55c28a
Update EZFIO
2019-10-27 23:48:25 +01:00
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
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
a65e4d07a3
Merge
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* master: (3 commits)
Optimized qp_edit -n (#60 )
Fix spurious EOF
...
2019-08-21 16:40:07 +02:00
6148624fe7
Optimized qp_edit -n ( #60 )
2019-08-21 16:29:23 +02:00
72f920e111
Update do_single_excitation
2019-06-17 19:21:01 +02:00
191d8ff0af
Added qp_tunnel
2019-06-15 00:43:09 +02:00
b71579ab43
Moved print_e_components
2019-06-05 16:17:53 +02:00
20ca64fec9
Updated atomic data
2019-05-28 11:42:36 +02:00
137c67c9e8
Allow qp_edit to increase n_det
2019-05-27 12:08:51 +02:00
7a8f3785a1
Removed unused variable
2019-05-27 12:08:31 +02:00
Emmanuel Giner
645148d74c
updated MO_label.mli
2019-04-17 17:32:07 +02:00
eginer
d27a53b198
added MCSCF type (for PETER)
2019-04-11 17:04:49 +02:00
Emmanuel Giner
24acfa6938
Merge branch 'dev' into dev-lct
2019-03-21 00:14:17 +01:00
Emmanuel Giner
b60c235623
added no core densities
2019-03-19 17:09:36 +01:00
f4e305c0a4
Doc'
2019-03-13 15:56:44 +01:00
9dd8e5b886
Merge branch 'dev' into dev-lcpq
2019-03-13 15:51:31 +01:00
09eab3db06
Removed core
2019-03-13 15:49:57 +01:00
a145334269
Removed Core from qp_run
2019-03-13 14:44:21 +01:00
f203fbad2d
Removing Core
2019-03-13 14:08:02 +01:00
da3ba4ef4b
Removed Core from qp_create_ezfio.ml
2019-03-13 11:35:21 +01:00
83d3cafbb2
Removed Core from MO_class.ml
2019-03-13 10:42:18 +01:00
Thomas Applencourt
acb3bbc615
Update .gitignore
2019-03-12 10:51:09 -05:00
Emmanuel Giner
e553d8c5ba
merging
2019-03-12 16:28:51 +01:00
Emmanuel Giner
e124406413
bug fixed in dev-lct
2019-03-12 16:27:48 +01:00
eginer
1f647c595d
added swap_mos.irp.f
2019-03-11 12:22:44 +01:00
