diff --git a/src/utils_periodic/qp2-pbc-diff.txt b/src/utils_periodic/qp2-pbc-diff.txt index c12ac095..72c72e78 100644 --- a/src/utils_periodic/qp2-pbc-diff.txt +++ b/src/utils_periodic/qp2-pbc-diff.txt @@ -23,6 +23,13 @@ AO 2e ints: see doc for map index details 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 (currently, all of these are in map2 except when i==j)) TODO: @@ -44,7 +51,7 @@ ao_ints mo_two_e_ints - not started + incomplete