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Kevin Gasperich 2020-02-04 13:39:49 -06:00
parent 0914a60d63
commit b3445bfa3f
1 changed files with 8 additions and 1 deletions
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src/utils_periodic/qp2-pbc-diff.txt
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@ -23,6 +23,13 @@ AO 2e ints:
see doc for map index details see doc for map index details
see src/hartree_fock/fock_matrix_hf_complex.irp.f for example of iterating over values in map see src/hartree_fock/fock_matrix_hf_complex.irp.f for example of iterating over values in map
MO 2e ints:
similar to AO 2e ints
maybe good idea to make map_get for two neighboring vals? (re/im parts)
mapping:
should change so that all of the real ints are in map2
(will make some things simpler when retrieving exchange ints <ij|ji> (currently, all of these are in map2 except when i==j))
TODO: TODO:
@ -44,7 +51,7 @@ ao_ints
mo_two_e_ints mo_two_e_ints
not started incomplete