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https://github.com/LCPQ/quantum_package
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Fixed travis
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6469a6547f
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@ -677,7 +677,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! endif
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! endif
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if (do_ddci) then
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if (do_ddci) then
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integer, external :: is_a_two_holes_two_particles
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logical, external :: is_a_two_holes_two_particles
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if (is_a_two_holes_two_particles(det)) then
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if (is_a_two_holes_two_particles(det)) then
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cycle
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cycle
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endif
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endif
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@ -1,6 +1,6 @@
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! DO NOT MODIFY BY HAND
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! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
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! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
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! from file /ccc/work/cont003/gen1738/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
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! from file /panfs/panasas/cnt0024/cpq1738/scemama/workdir/quantum_package/src/mrcc_selected/EZFIO.cfg
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BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
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BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
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@ -628,7 +628,7 @@ subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buf
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select case (Nint)
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select case (Nint)
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case (1)
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case (1)
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call get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
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call get_all_spin_singles_and_doubles_1(buffer, idx, spindet(1), size_buffer, singles, doubles, n_singles, n_doubles)
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return
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return
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! case (2)
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! case (2)
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! call get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
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! call get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
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@ -711,7 +711,7 @@ subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles
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select case (Nint)
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select case (Nint)
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case (1)
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case (1)
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call get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles)
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call get_all_spin_singles_1(buffer, idx, spindet(1), size_buffer, singles, n_singles)
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return
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return
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case (2)
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case (2)
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call get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
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call get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
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@ -787,7 +787,7 @@ subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles
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select case (Nint)
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select case (Nint)
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case (1)
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case (1)
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call get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_doubles)
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call get_all_spin_doubles_1(buffer, idx, spindet(1), size_buffer, doubles, n_doubles)
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return
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return
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case (2)
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case (2)
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call get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
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call get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
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@ -1111,8 +1111,8 @@ subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_
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! unique alpha determinants.
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! unique alpha determinants.
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!
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!
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END_DOC
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END_DOC
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integer, intent(in) :: size_buffer
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integer, intent(in) :: size_buffer, idx(size_buffer)
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integer(bit_kind), intent(in) :: buffer(2,size_buffer), idx(size_buffer)
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integer(bit_kind), intent(in) :: buffer(2,size_buffer)
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integer(bit_kind), intent(in) :: spindet(2)
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integer(bit_kind), intent(in) :: spindet(2)
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integer, intent(out) :: doubles(size_buffer)
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integer, intent(out) :: doubles(size_buffer)
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integer, intent(out) :: n_doubles
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integer, intent(out) :: n_doubles
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