.. |
ao_basis
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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
ao_one_e_ints
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Warnings in documentation
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2019-01-29 17:09:08 +01:00 |
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 |
ao_two_e_ints
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Removed test in reverse
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2019-05-27 12:08:31 +02:00 |
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 |
becke_numerical_grid
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fixed little bug
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2019-05-31 17:43:05 +02:00 |
bitmask
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modified core_inact_act_virt.irp.f
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2019-05-10 16:00:04 +02:00 |
casscf
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CAS-CI works
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2019-06-24 15:37:09 +02:00 |
cipsi
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CAS-CI with no vvvv
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2019-06-24 15:32:26 +02:00 |
cis
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added check_sym
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2019-04-26 17:32:52 +02:00 |
cisd
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added check_sym
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2019-04-26 17:31:15 +02:00 |
davidson
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Moved print_e_components
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2019-06-05 16:17:53 +02:00 |
davidson_dressed
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Initial commit
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2019-01-25 11:39:31 +01:00 |
davidson_undressed
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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 |
determinants
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Documentation
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2019-06-21 12:08:58 +02:00 |
dft_keywords
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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
dft_one_e
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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
dft_utils_in_r
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added kinetic density
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2019-06-15 00:45:51 +02:00 |
dft_utils_one_e
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Fixed beta_rs
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2019-06-17 09:44:01 +02:00 |
dressing
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Initial commit
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2019-01-25 11:39:31 +01:00 |
dummy
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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
electrons
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Initial commit
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2019-01-25 11:39:31 +01:00 |
ezfio_files
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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
fci
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CAS-CI with no vvvv
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2019-06-24 15:32:26 +02:00 |
functionals
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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
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 |
generators_full
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Initial commit
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2019-01-25 11:39:31 +01:00 |
hartree_fock
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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
iterations
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Printing of components of energy:
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2019-06-05 15:38:05 +02:00 |
kohn_sham
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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
kohn_sham_rs
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Develop (#15)
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2019-03-07 16:29:06 +01:00 |
mo_basis
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Doc'
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2019-03-13 15:56:44 +01:00 |
mo_guess
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Initial commit
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2019-01-25 11:39:31 +01:00 |
mo_one_e_ints
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Mono -> Single
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2019-02-04 23:51:09 +01:00 |
mo_two_e_erf_ints
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Initial commit
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2019-01-25 11:39:31 +01:00 |
mo_two_e_ints
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Initial commit
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2019-01-25 11:39:31 +01:00 |
mpi
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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 |
perturbation
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Develop (#10)
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2019-02-22 19:19:58 +01:00 |
pseudo
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Initial commit
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2019-01-25 11:39:31 +01:00 |
psiref_cas
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Initial commit
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2019-01-25 11:39:31 +01:00 |
psiref_utils
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Initial commit
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2019-01-25 11:39:31 +01:00 |
scf_utils
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Doc'
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2019-03-13 15:56:44 +01:00 |
selectors_cassd
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Warnings in documentation
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2019-01-29 17:09:08 +01:00 |
selectors_full
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Initial commit
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2019-01-25 11:39:31 +01:00 |
selectors_utils
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Initial commit
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2019-01-25 11:39:31 +01:00 |
single_ref_method
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Initial commit
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2019-01-25 11:39:31 +01:00 |
tools
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Add energy components
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2019-06-17 09:39:05 +02:00 |
utils
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Initial commit
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2019-01-25 11:39:31 +01:00 |
zmq
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Update do_single_excitation
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2019-06-17 19:21:01 +02:00 |
README.rst
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Initial commit
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2019-01-25 11:39:31 +01:00 |