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Merge pull request #203 from Ydrnan/qp2_dev

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another useless bitstring_to_list
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Anthony Scemama 2022-05-13 09:22:27 +02:00 committed by GitHub
commit c64e92de45
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src/determinants/slater_rules_wee_mono.irp.f
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@ -282,9 +282,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
double precision :: get_two_e_integral double precision :: get_two_e_integral
integer :: m,n,p,q integer :: m,n,p,q
integer :: i,j,k integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2 double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy
ASSERT (Nint > 0) ASSERT (Nint > 0)
@ -342,7 +340,6 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
case (1) case (1)
call get_single_excitation(key_i,key_j,exc,phase,Nint) call get_single_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Mono alpha ! Mono alpha
m = exc(1,1,1) m = exc(1,1,1)