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ao_basis
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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
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ao_one_e_ints
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added s_half_inv_complex and s_half_complex
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2020-01-29 15:39:20 -06:00 |
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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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cleaned up mapping function
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2020-01-30 14:52:58 -06:00 |
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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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modified reorder_core_orb for periodic
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2020-01-29 16:56:27 -06:00 |
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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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New weights in selection
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2020-01-07 15:48:37 +01:00 |
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cis
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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cisd
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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davidson
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Dynamic Davidson threshold
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2019-11-26 10:22:07 +01:00 |
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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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Merge remote-tracking branch 'origin/dev' into features_periodic
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2020-01-13 14:14:01 +01:00 |
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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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Dynamic Davidson threshold
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2019-11-26 10:22:07 +01:00 |
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fci
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Update tests
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2019-11-19 18:07:51 +01:00 |
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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 small bugs
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2019-06-27 23:46:30 +02:00 |
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generators_full
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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hartree_fock
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call complex roothaan-hall scf
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2020-01-29 15:20:11 -06:00 |
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iterations
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Printing of components of energy:
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2019-06-05 15:38:05 +02:00 |
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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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Merge alors
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2019-10-24 13:56:53 +02:00 |
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mo_basis
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integral testing
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2020-01-30 11:16:04 -06:00 |
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mo_guess
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complex mo guess
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2020-01-28 17:25:34 -06:00 |
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mo_one_e_ints
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restructured complex mo_one_e_ints
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2020-01-29 14:15:48 -06:00 |
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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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Fixed bug in get_d0
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2019-10-29 12:15:20 +01:00 |
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mpi
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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nuclei
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minor name change
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2019-12-09 12:16:48 -06:00 |
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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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complex diis
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2020-01-29 15:41:23 -06:00 |
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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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Fixed previous commit
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2019-07-02 23:30:36 +02:00 |
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selectors_utils
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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single_ref_method
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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tools
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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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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working on two e ints
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2020-01-22 11:35:41 -06:00 |
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utils_periodic
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cleanup integral import
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2020-01-30 14:57:49 -06:00 |
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zmq
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New selection scheme with SA, variance and rPT2
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2019-12-17 10:54:03 +01:00 |
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README.rst
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Initial commit
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2019-01-25 11:39:31 +01:00 |
