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Merge pull request #93 from QuantumPackage/features_periodic

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fixed complex/real bug
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Kevin Gasperich 2020-03-16 11:54:57 -05:00 committed by GitHub
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src/determinants/slater_rules.irp.f
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@ -2777,7 +2777,7 @@ subroutine i_H_j_single_spin_complex(key_i,key_j,Nint,spin,hij)
PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map
call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call get_single_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) call get_single_excitation_from_fock_complex(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
end end
subroutine i_H_j_double_spin_complex(key_i,key_j,Nint,hij) subroutine i_H_j_double_spin_complex(key_i,key_j,Nint,hij)