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https://github.com/LCPQ/quantum_package
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Efficient fragmentation
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27dd2420dd
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@ -1,8 +1,8 @@
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BEGIN_PROVIDER [ integer, fragment_count ]
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&BEGIN_PROVIDER [ integer, fragment_first ]
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fragment_count = 400
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fragment_first = 1000
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fragment_count = (elec_alpha_num-n_core_orb)**2
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fragment_first = first_det_of_teeth(1)
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END_PROVIDER
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subroutine ZMQ_pt2(pt2,relative_error)
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@ -473,7 +473,3 @@ END_PROVIDER
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@ -284,7 +284,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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logical :: monoAdo, monoBdo;
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integer :: maskInd
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maskInd = -1
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monoAdo = .true.
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monoBdo = .true.
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@ -306,7 +305,36 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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! ======
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! If the subset doesn't exist, return
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logical :: will_compute
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will_compute = subset == 0
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maskInd = -1
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if (.not.will_compute) then
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outerloop: do s1=1,2
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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do s2=s1,2
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do i2=N_holes(s2),ib,-1 ! Generate low excitations first
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maskInd += 1
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if(mod(maskInd, fragment_count) == (subset-1)) then
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will_compute = .True.
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exit outerloop
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end if
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enddo
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enddo
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enddo
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enddo outerloop
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if (.not.will_compute) then
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return
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endif
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endif
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! ======
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integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
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allocate (preinteresting_det(N_int,2,N_det))
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preinteresting(0) = 0
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prefullinteresting(0) = 0
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@ -320,13 +348,14 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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do j=1,N_int
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
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nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 4) then
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if(i <= N_det_selectors) then
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preinteresting(0) += 1
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preinteresting(preinteresting(0)) = i
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preinteresting_det(:,:,preinteresting(0)) = psi_det_sorted(:,:,i)
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else if(nt <= 2) then
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prefullinteresting(0) += 1
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prefullinteresting(prefullinteresting(0)) = i
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@ -334,28 +363,28 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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end if
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end do
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maskInd = -1
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do s1=1,2
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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h1 = hole_list(i1,s1)
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call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
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do i=1,N_int
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negMask(i,1) = not(pmask(i,1))
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negMask(i,2) = not(pmask(i,2))
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end do
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negMask = not(pmask)
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interesting(0) = 0
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fullinteresting(0) = 0
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do ii=1,preinteresting(0)
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i = preinteresting(ii)
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nt = 0
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do j=1,N_int
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
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nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii))
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mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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do j=2,N_int
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mobMask(j,1) = iand(negMask(j,1), preinteresting_det(j,1,ii))
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mobMask(j,2) = iand(negMask(j,2), preinteresting_det(j,2,ii))
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nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 4) then
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@ -373,10 +402,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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do ii=1,prefullinteresting(0)
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i = prefullinteresting(ii)
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nt = 0
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do j=1,N_int
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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do j=2,N_int
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
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nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 2) then
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@ -521,6 +553,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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! logical :: bandon
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!
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! bandon = .false.
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PROVIDE psi_phasemask psi_selectors_coef_transp
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mat = 0d0
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do i=1,N_int
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@ -535,7 +568,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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do j=1,N_int
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mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
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nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt > 4) cycle
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