e9166599ad
added sleep 1 at the end of qp_run
2022-12-02 11:26:36 +01:00
bfc090ff16
Merge dev
2022-11-30 10:18:41 +01:00
5576bb6ccd
Fixed ProgressBar
2022-11-29 12:06:24 +01:00
7c52335c85
Removed EZFIO-created files
continuous-integration/drone/push Build is failing
2022-11-23 12:24:54 +01:00
d870cb7a87
Merge branch 'dev' into good-dev-tc
2022-11-23 12:24:18 +01:00
9a7f4a4e57
Updated gitignore in ocaml
2022-11-23 12:23:00 +01:00
febf89f301
Restored ocaml changes present in dev
2022-11-23 12:19:48 +01:00
50057251a7
Fixed type error in localization
2022-11-19 16:44:04 +01:00
1a708bcb81
Merge branch 'dev' into good-dev-tc
2022-11-19 15:26:05 +01:00
2234050bf7
Cleaning OCaml
continuous-integration/drone/push Build is failing
2022-10-17 14:00:29 +02:00
eginer
d09e3e7308
minor modifs to merge
continuous-integration/drone/push Build is failing
2022-09-30 16:22:18 +02:00
Abdallah Ammar
d919d6ce7d
forked v
2022-07-05 01:17:43 +02:00
0407def678
dummy args in ocaml
2022-06-22 23:19:18 +02:00
a0949cba45
Better error handling on ocaml
continuous-integration/drone/push Build is failing
2022-06-18 12:09:38 +02:00
6861cea2ac
Compiles with OCaml 4.13.1
2022-06-08 11:08:53 +02:00
2a98378fca
Fix basis bugs when working on trexio
2021-12-30 14:43:14 +01:00
b2cb796d90
Removed debug prints
2021-12-10 18:43:05 +01:00
13eee57e67
Update for TREXIOv2
2021-12-07 19:30:32 +01:00
0bf0513fb1
Added VERSION file
2021-06-11 14:18:23 +02:00
63d407e4d2
Normalization in basis
2021-06-01 19:46:15 +02:00
1685e41258
Added basis module for easy export
2021-05-21 18:26:50 +02:00
68b33e4b35
Changed Symmetry into Angmom in OCaml
2021-05-21 16:42:48 +02:00
76b10b9bf2
WIP
2021-01-12 14:23:33 +01:00
c413f07691
Minor changes
2020-12-15 23:46:19 +01:00
e838868181
Fixed Schwartz and added banned-excitations
2020-09-25 15:14:56 +02:00
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
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
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
...
* 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
