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https://github.com/LCPQ/quantum_package
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FCI stops exactly at the required number of determinants
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@ -5,6 +5,7 @@ program fci_zmq
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double precision, allocatable :: pt2(:)
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integer :: degree
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integer :: n_det_before, to_select
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allocate (pt2(N_states))
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@ -33,13 +34,15 @@ program fci_zmq
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double precision :: E_CI_before(N_states)
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integer :: n_det_before
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print*,'Beginning the selection ...'
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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n_det_before = 0
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do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
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n_det_before = N_det
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call ZMQ_selection(max(1024-N_det, N_det), pt2)
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to_select = max(1024-N_det, N_det)
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to_select = min(to_select, N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2)
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PROVIDE psi_coef
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PROVIDE psi_det
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@ -622,7 +622,7 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
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istep = ishft(iend-ibegin,-1)
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idx = ibegin + istep
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do while (istep > 16)
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do while (istep > 64)
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idx = ibegin + istep
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! TODO : Cache misses
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if (cache_key < X(idx)) then
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@ -660,8 +660,8 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
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endif
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enddo
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idx = ibegin
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if (min(iend_in,sze) > ibegin+16) then
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iend = ibegin+16
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if (min(iend_in,sze) > ibegin+64) then
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iend = ibegin+64
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do while (cache_key > X(idx))
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idx = idx+1
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end do
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@ -730,7 +730,7 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
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istep = ishft(iend-ibegin,-1)
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idx = ibegin + istep
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do while (istep > 16)
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do while (istep > 64)
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idx = ibegin + istep
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if (cache_key < X(idx)) then
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iend = idx
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@ -771,8 +771,8 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in
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enddo
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idx = ibegin
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value = Y(idx)
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if (min(iend_in,sze) > ibegin+16) then
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iend = ibegin+16
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if (min(iend_in,sze) > ibegin+64) then
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iend = ibegin+64
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do while (cache_key > X(idx))
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idx = idx+1
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value = Y(idx)
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