Emmanuel Giner
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2e82f6277c
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Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
Dev stable pt charges
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2023-02-07 13:53:38 +01:00 |
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eginer
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766fabf1d2
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point charges work
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2023-02-07 12:50:33 +01:00 |
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eginer
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4472a6d9be
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non_h_ints compiles
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2023-02-06 19:00:35 +01:00 |
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a5fdccfb97
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Portability
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2021-11-17 00:47:36 +01:00 |
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36f628c45c
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Fix FPE in pseudo
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2021-07-07 18:47:28 +02:00 |
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ea92daeb45
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Fix pseudos NaN
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2021-07-06 15:02:47 +02:00 |
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b636fbfee9
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Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
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2021-06-11 16:31:05 +02:00 |
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32e2afca90
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Using Intel IPP for sorting
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2021-05-31 01:49:34 +02:00 |
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Emmanuel Giner
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96b9884017
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added some orbitals freezing in scf utils
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2021-05-10 01:31:34 +02:00 |
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1e3e94a33c
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Removed dependency of AO1 on AO2
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2021-02-09 12:02:14 +01:00 |
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7c100a1a2d
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Symmetry
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2020-11-11 15:51:19 +01:00 |
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Emmanuel Giner
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25b99f1799
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Merge pull request #140 from QuantumPackage/dev
Dev
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2020-11-08 18:29:38 +01:00 |
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Emmanuel Giner
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bd8fcdb030
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removed stupid bug in utils/one_e_integration.irp.f
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2020-11-02 17:24:35 +01:00 |
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1cbb3d2fe6
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Replaced overlap bby pt2 matrix
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2020-09-02 18:50:30 +02:00 |
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ae01d339df
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Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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811cdf86a6
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updated tests
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2020-05-26 11:00:35 +02:00 |
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a90b446beb
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Fixed floating-point exceptions
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2020-05-25 19:22:10 +02:00 |
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75891f14b7
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Linear dependencies cutoff
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2020-05-25 11:31:28 +02:00 |
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329bcf805b
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Fixed schwartz screening when integrals are read
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2020-05-12 22:48:37 +02:00 |
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a62456b238
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Avoid to provide ao basis when reading integrals
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2020-05-12 21:57:05 +02:00 |
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08089a4dad
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Introduced screening.irp.f
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2020-05-12 18:48:51 +02:00 |
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Emmanuel Giner
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47c1bec1d8
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removed comments for pseudo
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2020-04-24 16:32:29 +02:00 |
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Emmanuel Giner
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4df9ebf4e0
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moved pseudo from h_core to v_e_n in order to make it clean for DFT
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2020-04-24 16:11:11 +02:00 |
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Kevin Gasperich
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f65b7c0ead
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minor name change
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2019-12-09 12:16:48 -06:00 |
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eb3a8a679c
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Working on periodic
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2019-12-02 19:25:35 +01:00 |
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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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bf96d8c0c8
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Renamed disk_access_nuclear_repulsion
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2019-07-23 14:54:03 +02:00 |
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f4bff28cd1
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Warnings in documentation
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2019-01-29 17:09:08 +01:00 |
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24d9745056
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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