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https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
removed delta_ij_cancel
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@ -930,7 +930,7 @@ end
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if(errr /= 0d0) then
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errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
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else
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errr = 4d-4
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errr = 1d-4
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end if
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relative_error = errr
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print *, "RELATIVE ERROR", relative_error
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@ -979,8 +979,6 @@ END_PROVIDER
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enddo
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end do
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end do
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print *, "De", delta_ij(1,:5,1)
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print *, "Ds", delta_ij_s2(1,1000:1005,1)
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else if(mrmode == 3) then
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do i = 1, N_det_ref
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do i_state = 1, N_states
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@ -1052,18 +1050,18 @@ END_PROVIDER
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stop "invalid mrmode"
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end if
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if(mrmode == 2 .or. mrmode == 3) then
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do i = 1, N_det_ref
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do i_state = 1, N_states
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delta_ii(i_state,i) += delta_ii_cancel(i_state,i)
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enddo
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do j = 1, N_det_non_ref
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do i_state = 1, N_states
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delta_ij(i_state,j,i) += delta_ij_cancel(i_state,j,i)
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enddo
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end do
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end do
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end if
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!if(mrmode == 2 .or. mrmode == 3) then
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! do i = 1, N_det_ref
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! do i_state = 1, N_states
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! delta_ii(i_state,i) += delta_ii_cancel(i_state,i)
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! enddo
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! do j = 1, N_det_non_ref
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! do i_state = 1, N_states
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! delta_ij(i_state,j,i) += delta_ij_cancel(i_state,j,i)
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! enddo
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! end do
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! end do
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!end if
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END_PROVIDER
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@ -265,6 +265,17 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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end if
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end do pullLoop
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if(total_computed == N_det_generators) then
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print *, "TOTALLY COMPUTED"
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delta = 0d0
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delta_s2 = 0d0
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do i=comb_teeth+1,0,-1
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delta += delta_det(:,:,i,1)
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delta_s2 += delta_det(:,:,i,2)
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end do
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else
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delta = cp(:,:,cur_cp,1)
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delta_s2 = cp(:,:,cur_cp,2)
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@ -272,6 +283,9 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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delta += delta_det(:,:,i,1)
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delta_s2 += delta_det(:,:,i,2)
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end do
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end if
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mrcc(1) = E
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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@ -311,7 +325,7 @@ end function
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&BEGIN_PROVIDER [ integer, N_cps_max ]
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implicit none
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comb_teeth = 16
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N_cps_max = 100
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N_cps_max = 32
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!comb_per_cp = 64
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gen_per_cp = (N_det_generators / N_cps_max) + 1
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N_cps_max += 1
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