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This commit is contained in:
Kevin Gasperich 2020-01-29 14:17:46 -06:00
parent 17ac52d2d5
commit c48654f550
1 changed files with 4 additions and 3 deletions
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src/utils_periodic/qp2-pbc-diff.txt
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@ -15,9 +15,6 @@ ao_ints
[ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ] [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
compute_ao_integrals_jl compute_ao_integrals_jl
mo_one_e_ints
make separate providers for real/imag/complex parts for periodic
mo_basis mo_basis
decide how to handle real/imag/complex parts of mo_coef (maybe just need to chage save_mos?) decide how to handle real/imag/complex parts of mo_coef (maybe just need to chage save_mos?)
reorder_core_orb: implement for periodic reorder_core_orb: implement for periodic
@ -32,6 +29,10 @@ scf
mo_two_e_ints mo_two_e_ints
not started not started
done:
mo_one_e_ints
make separate providers for real/imag/complex parts for periodic