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qp2
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72 Commits

Author SHA1 Message Date
Anthony Scemama 9927328138 Changed dummy into ghost 2024-02-28 18:15:25 +01:00
Anthony Scemama 31bb892b65 Better error message
continuous-integration/drone/push Build is failing Details
2024-01-17 11:45:24 +01:00
Anthony Scemama b25489e14c Fix modifying determinants before mo_label exists
continuous-integration/drone/push Build is failing Details
2023-11-27 14:25:05 +01:00
Anthony Scemama d4d4393956 cas_ful -> cas_full
continuous-integration/drone/push Build is failing Details
2023-11-11 16:13:23 +01:00
Anthony Scemama f9fdd1effd python -> python3 2023-08-21 14:54:41 +02:00
Anthony Scemama 24f91e9bec Choose a port number based on PID 2023-06-11 12:01:33 +02:00
Anthony Scemama f0ad63966a Fixes for numerical orbitals in qp_import
continuous-integration/drone/push Build is failing Details
2023-05-30 22:08:40 +02:00
Anthony Scemama 46e3faed3c allow no basis set
continuous-integration/drone/push Build was killed Details
2023-05-10 15:05:18 +02:00
Anthony Scemama 5df44b6b56 Removed Cryptokit
continuous-integration/drone/push Build is failing Details
2023-02-24 18:05:45 +01:00
Anthony Scemama 45e73b10ba Fix warning in OCaml 2023-02-08 13:12:29 +01:00
Anthony Scemama 75c59840dd OCaml code modernization 2023-02-07 16:11:25 +01:00
Anthony Scemama 2a98378fca Fix basis bugs when working on trexio 2021-12-30 14:43:14 +01:00
Anthony Scemama b2cb796d90 Removed debug prints 2021-12-10 18:43:05 +01:00
Anthony Scemama 13eee57e67 Update for TREXIOv2 2021-12-07 19:30:32 +01:00
Anthony Scemama 0bf0513fb1 Added VERSION file 2021-06-11 14:18:23 +02:00
Anthony Scemama 63d407e4d2 Normalization in basis 2021-06-01 19:46:15 +02:00
Anthony Scemama 1685e41258 Added basis module for easy export 2021-05-21 18:26:50 +02:00
Anthony Scemama 68b33e4b35 Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Anthony Scemama 76b10b9bf2 WIP 2021-01-12 14:23:33 +01:00
Anthony Scemama c413f07691 Minor changes 2020-12-15 23:46:19 +01:00
Anthony Scemama e838868181 Fixed Schwartz and added banned-excitations 2020-09-25 15:14:56 +02:00
Anthony Scemama 8fdd44c6f0 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-05-29 00:11:16 +02:00
Anthony Scemama 2208d58c58 Read only the n first atoms in xyz 2020-05-29 00:11:10 +02:00
Anthony Scemama 75891f14b7 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Anthony Scemama 602e9e6fe7 Working on normf 2020-05-11 11:17:03 +02:00
Anthony Scemama 7239f5a5b8 Clean ZMQ termination 2020-04-06 00:37:52 +02:00
Anthony Scemama 95bf96feb9 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-03-18 16:43:44 +01:00
Anthony Scemama 44d73d232a Merge branch 'dev' into to_merge 2020-03-18 16:29:48 +01:00
Anthony Scemama a4331ec6e4 Merge branch 'dev' into features_python3 2020-03-17 16:15:47 +01:00
Anthony Scemama 77ca529072 Perturbation type 2020-03-06 18:12:04 +01:00
Anthony Scemama a812993d8c Fixed tests 2020-02-05 11:48:44 +01:00
Anthony Scemama ad8adda841 Documentation in configure 2020-02-04 19:04:36 +01:00
Anthony Scemama c22daadf40 Moving to Python3. 2020-01-27 22:30:01 +01:00
Anthony Scemama 514b3172fc Merge remote-tracking branch 'origin/dev' into features_periodic 2020-01-13 14:14:01 +01:00
Anthony Scemama 9fd07ced0e Merge branch 'master' into dev 2020-01-07 11:44:20 +01:00
Anthony Scemama ff209ff451 Fixed OCaml 2019-12-02 23:53:10 +01:00
Anthony Scemama 46d61b4117 Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
Anthony Scemama 4dde03bf38 Allow negative charges in qp_create_ezfio 2019-11-26 14:27:48 +01:00
Anthony Scemama 35e8e70a1f removed warnings in ocaml 2019-11-19 18:17:50 +01:00
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama a65e4d07a3 Merge 
* master: (3 commits)
  Optimized qp_edit -n (#60)
  Fix spurious EOF
  ...
 2019-08-21 16:40:07 +02:00
Anthony Scemama 6148624fe7
Optimized qp_edit -n (#60) 2019-08-21 16:29:23 +02:00
Anthony Scemama 72f920e111 Update do_single_excitation 2019-06-17 19:21:01 +02:00
Anthony Scemama 191d8ff0af Added qp_tunnel 2019-06-15 00:43:09 +02:00
Anthony Scemama b71579ab43 Moved print_e_components 2019-06-05 16:17:53 +02:00
Anthony Scemama 20ca64fec9 Updated atomic data 2019-05-28 11:42:36 +02:00
Anthony Scemama 137c67c9e8 Allow qp_edit to increase n_det 2019-05-27 12:08:51 +02:00