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https://github.com/LCPQ/quantum_package
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Fixed ijkl bitmask
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@ -21,14 +21,17 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
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! Bitmask to include all possible MOs
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! Bitmask to include all possible MOs
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END_DOC
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END_DOC
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integer :: i,j,n
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integer :: i,j,k
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n = mod(mo_tot_num-1,bit_kind_size)+1
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full_ijkl_bitmask = 0_bit_kind
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full_ijkl_bitmask = 0_bit_kind
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do i=1,N_int-1
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do j=1,N_int
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full_ijkl_bitmask(i) = not(0_bit_kind)
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k=0
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do i=0,bit_kind_size-1
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k=k+1
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if (mo_class(k) /= 'Deleted') then
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full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
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endif
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if (k == mo_tot_num) exit
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enddo
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enddo
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do i=1,n
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full_ijkl_bitmask(N_int) = ibset(full_ijkl_bitmask(N_int),i-1)
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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@ -21,10 +21,19 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
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if (Ne(1) /= elec_alpha_num) then
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if (Ne(1) /= elec_alpha_num) then
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print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
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print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
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call debug_det(det_ref,N_int)
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print *, occ(:,1)
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print *, occ(:,2)
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do i=1,10000
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occ(i,1) = fock_diag_tmp(1,mo_tot_num+i) !traceback
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enddo
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stop -1
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stop -1
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endif
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endif
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if (Ne(2) /= elec_beta_num) then
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if (Ne(2) /= elec_beta_num) then
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print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
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print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
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do i=1,10000
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occ(i,1) = fock_diag_tmp(1,mo_tot_num+i) !traceback
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enddo
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stop -1
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stop -1
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endif
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endif
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