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ao_basis
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Renaming complex -> cplx
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2020-03-05 09:06:29 +01:00 |
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ao_one_e_ints
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debugging
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2020-03-23 08:05:27 -05:00 |
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ao_two_e_erf_ints
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added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
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2019-05-27 15:17:10 +02:00 |
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ao_two_e_ints
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Renaming complex -> cplx
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2020-03-05 09:06:29 +01:00 |
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aux_quantities
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added the definition of the input density in the AO basis
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2019-04-09 00:10:01 +02:00 |
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becke_numerical_grid
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changed some radiis for DFT
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2019-08-30 20:00:29 +02:00 |
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bitmask
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fixed AO/MO mistake in bitmask
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2020-03-27 11:29:24 -05:00 |
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casscf
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added EZFIO.cfg and test file for casscf
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2019-10-28 16:11:23 +01:00 |
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cipsi
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ban excitations that don't conserve momentum
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2020-04-13 14:23:12 -05:00 |
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cis
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Fixed tests
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2020-02-05 11:48:44 +01:00 |
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cisd
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Fixed tests
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2020-02-05 11:48:44 +01:00 |
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davidson
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fixed array size
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2020-04-16 09:06:29 -05:00 |
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davidson_dressed
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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davidson_undressed
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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density_for_dft
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adding all states routines properly
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2019-07-01 17:33:11 +02:00 |
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determinants
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added provider for total ref bitmask energy (with nuc. repulsion)
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2020-04-07 14:28:32 -05:00 |
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dft_keywords
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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
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dft_one_e
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fixed bug in HF_exchange
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2019-09-26 17:03:47 +02:00 |
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dft_utils_in_r
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changed some radiis for DFT
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2019-08-30 20:00:29 +02:00 |
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dft_utils_one_e
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Merge Master (#69)
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2019-10-21 16:45:00 +02:00 |
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dressing
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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dummy
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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
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electrons
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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ezfio_files
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Merge pull request #76 from QuantumPackage/features_emsl
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2020-02-12 14:39:15 -06:00 |
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fci
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working on complex cipsi
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2020-02-26 17:01:41 -06:00 |
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functionals
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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
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generators_cas
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Fixed compilation problems
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2020-03-05 15:53:45 +01:00 |
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generators_full
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started complex h_apply
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2020-02-25 09:11:16 -06:00 |
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hartree_fock
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scf kpts
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2020-03-20 12:22:10 -05:00 |
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iterations
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fixed kpts cipsi
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2020-03-26 11:30:15 -05:00 |
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kohn_sham
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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
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kohn_sham_rs
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Fixing tests
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2020-02-05 13:11:04 +01:00 |
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mo_basis
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fixed array assignment for complex nos
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2020-04-07 13:26:15 -05:00 |
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mo_guess
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debugging
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2020-03-23 08:05:27 -05:00 |
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mo_one_e_ints
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kpts diag
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2020-03-20 14:20:04 -05:00 |
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mo_two_e_erf_ints
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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mo_two_e_ints
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get_ints_kpts
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2020-04-10 14:16:57 -05:00 |
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mpi
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complex zmq determinants
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2020-02-24 16:36:56 -06:00 |
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nuclei
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fixed kpts cipsi
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2020-03-26 11:30:15 -05:00 |
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perturbation
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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
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pseudo
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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psiref_cas
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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psiref_utils
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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scf_utils
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started kpts nos
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2020-04-03 14:49:11 -05:00 |
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selectors_cassd
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Warnings in documentation
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2019-01-29 17:09:08 +01:00 |
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selectors_full
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working on complex cipsi
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2020-02-26 17:01:41 -06:00 |
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selectors_utils
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working on complex cipsi
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2020-02-26 17:01:41 -06:00 |
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single_ref_method
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Fixed compilation problems
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2020-03-05 15:53:45 +01:00 |
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tools
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fixed array assignment for complex nos
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2020-04-07 13:26:15 -05:00 |
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two_body_rdm
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Shortened file names
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2019-10-28 18:24:48 +01:00 |
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utils
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complex qr
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2020-02-25 16:19:07 -06:00 |
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utils_complex
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debugging
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2020-04-08 11:12:27 -05:00 |
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zmq
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fixed complex dist davidson (zmq)
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2020-04-03 10:23:35 -05:00 |
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README.rst
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Initial commit
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2019-01-25 11:39:31 +01:00 |
