LCPQ
/
qp2
mirror of https://github.com/QuantumPackage/qp2.git
9
1
Fork 0
Code Releases Activity
2,177 Commits 32 Branches 18 Tags 74 MiB
Commit Graph

38 Commits

Author SHA1 Message Date
Anthony Scemama 88cffcb269 Force MOs to be on axes. Nice for atoms
continuous-integration/drone/push Build is failing Details
2024-04-05 17:51:48 +02:00
eginer 9d3743e530 added some providers and the first tutorial for plugins 2024-03-22 14:56:39 +01:00
Anthony Scemama c89946b847 Merge branch 'master' of github.com:QuantumPackage/qp2 2024-02-08 08:50:20 +01:00
Anthony Scemama b5b0cdb27a README.md 2024-02-08 08:50:14 +01:00
Anthony Scemama 676d5c3a73 Fixed missing variables in openmp block
continuous-integration/drone/push Build is failing Details
2023-10-15 14:01:49 +02:00
eginer bb23d6a5b5 Fixed the pt_charges bug: 
+ added the pt_charges integrals to the usual v_ne
  + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
 2023-06-12 13:36:01 +02:00
Anthony Scemama 6971bf186c Accelerated multiply_poly 2023-06-01 21:42:02 +02:00
Anthony Scemama 77186e0560 Cleaned cosgtos
continuous-integration/drone/push Build is failing Details
2023-06-01 11:11:29 +02:00
Abdallah Ammar 3c161384cc cos x GTOs integ added 2023-03-04 17:49:48 +01:00
Emmanuel Giner 2e82f6277c
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
continuous-integration/drone/push Build is failing Details 
Dev stable pt charges
 2023-02-07 13:53:38 +01:00
eginer 766fabf1d2 point charges work 2023-02-07 12:50:33 +01:00
eginer 4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00
Anthony Scemama a5fdccfb97 Portability 2021-11-17 00:47:36 +01:00
Anthony Scemama 36f628c45c Fix FPE in pseudo 2021-07-07 18:47:28 +02:00
Anthony Scemama ea92daeb45 Fix pseudos NaN 2021-07-06 15:02:47 +02:00
Anthony Scemama b636fbfee9
Merge pull request #164 from QuantumPackage/cleaning_dft 
fixed 2 rdms
 2021-06-11 16:31:05 +02:00
Anthony Scemama 32e2afca90 Using Intel IPP for sorting 2021-05-31 01:49:34 +02:00
Emmanuel Giner 96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
Anthony Scemama 1e3e94a33c Removed dependency of AO1 on AO2 2021-02-09 12:02:14 +01:00
Anthony Scemama 7c100a1a2d Symmetry 2020-11-11 15:51:19 +01:00
Emmanuel Giner 25b99f1799
Merge pull request #140 from QuantumPackage/dev 
Dev
 2020-11-08 18:29:38 +01:00
Emmanuel Giner bd8fcdb030 removed stupid bug in utils/one_e_integration.irp.f 2020-11-02 17:24:35 +01:00
Anthony Scemama 1cbb3d2fe6 Replaced overlap bby pt2 matrix 2020-09-02 18:50:30 +02:00
Anthony Scemama ae01d339df Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
Anthony Scemama 811cdf86a6 updated tests 2020-05-26 11:00:35 +02:00
Anthony Scemama a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
Anthony Scemama 75891f14b7 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Michel Caffarel 329bcf805b Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
Michel Caffarel a62456b238 Avoid to provide ao basis when reading integrals 2020-05-12 21:57:05 +02:00
Anthony Scemama 08089a4dad Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
Emmanuel Giner 47c1bec1d8 removed comments for pseudo 2020-04-24 16:32:29 +02:00
Emmanuel Giner 4df9ebf4e0 moved pseudo from h_core to v_e_n in order to make it clean for DFT 2020-04-24 16:11:11 +02:00
Kevin Gasperich f65b7c0ead minor name change 2019-12-09 12:16:48 -06:00
Anthony Scemama eb3a8a679c Working on periodic 2019-12-02 19:25:35 +01:00
Anthony Scemama 46d61b4117 Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
Anthony Scemama bf96d8c0c8 Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
Anthony Scemama f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
Anthony Scemama 24d9745056 Initial commit 2019-01-25 11:39:31 +01:00