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Commit Graph

38 Commits

Author SHA1 Message Date
88cffcb269 Force MOs to be on axes. Nice for atoms
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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
c89946b847 Merge branch 'master' of github.com:QuantumPackage/qp2 2024-02-08 08:50:20 +01:00
b5b0cdb27a README.md 2024-02-08 08:50:14 +01:00
676d5c3a73 Fixed missing variables in openmp block
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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
6971bf186c Accelerated multiply_poly 2023-06-01 21:42:02 +02:00
77186e0560 Cleaned cosgtos
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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
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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
a5fdccfb97 Portability 2021-11-17 00:47:36 +01:00
36f628c45c Fix FPE in pseudo 2021-07-07 18:47:28 +02:00
ea92daeb45 Fix pseudos NaN 2021-07-06 15:02:47 +02:00
b636fbfee9
Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
2021-06-11 16:31:05 +02:00
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
1e3e94a33c Removed dependency of AO1 on AO2 2021-02-09 12:02:14 +01:00
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
1cbb3d2fe6 Replaced overlap bby pt2 matrix 2020-09-02 18:50:30 +02:00
ae01d339df Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
811cdf86a6 updated tests 2020-05-26 11:00:35 +02:00
a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
75891f14b7 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
329bcf805b Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
a62456b238 Avoid to provide ao basis when reading integrals 2020-05-12 21:57:05 +02:00
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
eb3a8a679c Working on periodic 2019-12-02 19:25:35 +01:00
46d61b4117 Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
bf96d8c0c8 Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00