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Merge pull request #201 from Ydrnan/qp2_dev
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update i_H_j
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@ -623,7 +623,8 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
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integer :: occ(Nint*bit_kind_size,2)
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double precision :: diag_H_mat_elem, phase
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integer :: n_occ_ab(2)
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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PROVIDE ao_one_e_integrals mo_one_e_integrals
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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@ -681,7 +682,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
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case (1)
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call get_single_excitation(key_i,key_j,exc,phase,Nint)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
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if (exc(0,1,1) == 1) then
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! Single alpha
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m = exc(1,1,1)
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@ -700,10 +700,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
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end select
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end
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subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
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use bitmasks
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implicit none
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@ -1038,7 +1034,6 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
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end
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subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
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use bitmasks
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implicit none
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