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@ -77,6 +77,7 @@ logical function testTeethBuilding(minF, N)
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tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
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tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
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enddo
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enddo
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tilde_cW(:) = tilde_cW(:) + 1.d0
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tilde_cW(:) = tilde_cW(:) + 1.d0
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deallocate(tilde_w)
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n0 = 0
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n0 = 0
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testTeethBuilding = .false.
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testTeethBuilding = .false.
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@ -89,19 +90,19 @@ logical function testTeethBuilding(minF, N)
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r = tilde_cW(n0 + minF)
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r = tilde_cW(n0 + minF)
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Wt = (1d0 - u0) * f
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Wt = (1d0 - u0) * f
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if (dabs(Wt) <= 1.d-3) then
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if (dabs(Wt) <= 1.d-3) then
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return
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exit
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endif
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endif
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if(Wt >= r - u0) then
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if(Wt >= r - u0) then
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testTeethBuilding = .true.
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testTeethBuilding = .true.
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return
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exit
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end if
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end if
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n0 += 1
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n0 += 1
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! if(N_det_generators - n0 < minF * N) then
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if(n0 > minFN) then
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if(n0 > minFN) then
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return
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exit
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end if
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end if
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end do
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end do
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stop "exited testTeethBuilding"
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deallocate(tilde_cW)
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end function
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end function
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@ -768,7 +769,7 @@ END_PROVIDER
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tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
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tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
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enddo
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enddo
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tilde_cW(:) = tilde_cW(:) + 1.d0
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tilde_cW(:) = tilde_cW(:) + 1.d0
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pt2_n_0(1) = 0
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pt2_n_0(1) = 0
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do
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do
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pt2_u_0 = tilde_cW(pt2_n_0(1))
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pt2_u_0 = tilde_cW(pt2_n_0(1))
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@ -346,6 +346,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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call isort(indices,iorder,nmax)
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call isort(indices,iorder,nmax)
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deallocate(iorder)
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deallocate(iorder)
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! Start with 32 elements. Size will double along with the filtering.
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allocate(preinteresting(0:32), prefullinteresting(0:32), &
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allocate(preinteresting(0:32), prefullinteresting(0:32), &
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interesting(0:32), fullinteresting(0:32))
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interesting(0:32), fullinteresting(0:32))
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preinteresting(:) = 0
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preinteresting(:) = 0
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@ -477,7 +478,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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if (nt > 4) exit
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if (nt > 4) exit
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endif
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endif
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end do
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end do
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case default
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case default
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mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted(1:N_int,1,preinteresting(ii)))
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mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted(1:N_int,1,preinteresting(ii)))
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mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted(1:N_int,2,preinteresting(ii)))
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mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted(1:N_int,2,preinteresting(ii)))
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nt = 0
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nt = 0
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