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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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Warnings in documentation
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2019-01-29 17:09:08 +01:00 |
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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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Removed test in reverse
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2019-05-27 12:08:31 +02:00 |
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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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fixed little bug
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2019-05-31 17:43:05 +02:00 |
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bitmask
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two rdm seems to work with buffer, ready for openmp
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2019-07-04 17:34:56 +02:00 |
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casscf
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beginning to rewrite two_rdm
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2019-07-04 16:16:57 +02:00 |
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cipsi
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compiles
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2019-07-05 15:48:31 +02:00 |
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cis
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added check_sym
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2019-04-26 17:32:52 +02:00 |
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cisd
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improvement in casscf with CISD, CISDTQ and so on
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2019-07-04 00:40:02 +02:00 |
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davidson
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beginning to rewrite two_rdm
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2019-07-04 16:16:57 +02:00 |
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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 the RDMS
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2019-06-27 18:23:28 +02:00 |
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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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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
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dft_utils_in_r
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added kinetic density
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2019-06-15 00:45:51 +02:00 |
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dft_utils_one_e
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added some missing files
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2019-07-01 15:30:40 +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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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
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fci
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CAS-CI with no vvvv
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2019-06-24 15:32:26 +02:00 |
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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_fluid
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improvement in casscf with CISD, CISDTQ and so on
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2019-07-04 00:40:02 +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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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
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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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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
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mo_basis
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Doc'
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2019-03-13 15:56:44 +01:00 |
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mo_guess
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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mo_one_e_ints
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Mono -> Single
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2019-02-04 23:51:09 +01:00 |
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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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Initial commit
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2019-01-25 11:39:31 +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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fixed bugs with dummy atom and becke grid
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2019-05-28 18:49:21 +02:00 |
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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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Doc'
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2019-03-13 15:56:44 +01:00 |
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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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OPENMP TWO-RDM
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2019-07-05 10:31:02 +02:00 |
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two_body_rdm
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compiles
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2019-07-05 15:48:31 +02:00 |
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utils
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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zmq
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Update do_single_excitation
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2019-06-17 19:21:01 +02:00 |
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README.rst
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Initial commit
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2019-01-25 11:39:31 +01:00 |
