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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 bugs with dummy atom and becke grid
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2019-05-28 18:49:21 +02:00 |
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bitmask
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modified core_inact_act_virt.irp.f
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2019-05-10 16:00:04 +02:00 |
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cipsi
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More efficient multi-state selection
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2019-06-08 15:14:57 +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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added check_sym
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2019-04-26 17:31:15 +02:00 |
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davidson
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Moved print_e_components
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2019-06-05 16:17:53 +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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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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determinants
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Moved print_e_components
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2019-06-05 16:17:53 +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 some stuffs for getting the bielec integrals
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2019-05-20 08:54:39 +02:00 |
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dft_utils_one_e
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fixed h_core energy for multistate
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2019-03-08 16:14:43 +01:00 |
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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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Fixed rPT2 small bug
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2019-06-04 11:15:43 +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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Update documentation and qp_set_frozne_core
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2019-05-28 15:39:11 +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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Initial commit
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2019-01-25 11:39:31 +01:00 |
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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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added rotate mos
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2019-05-09 23:58:36 +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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Fixed davidson ZMQ termination
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2019-02-05 18:44:03 +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 |
Anthony Scemama
c7dedf49ed