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https://github.com/LCPQ/quantum_package
synced 2025-01-03 18:16:12 +01:00
removed single selection
This commit is contained in:
Yann Garniron
parent
414a798168
commit
28f1c57697
@ -177,7 +177,7 @@ subroutine ZMQ_pt2(pt2)
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generator_per_task = 1 ! tbc(0)/300 + 1
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generator_per_task = 1 ! tbc(0)/300 + 1
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print *, 'TASKS REVERSED'
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print *, 'TASKS REVERSED'
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!do i=1,tbc(0),generator_per_task
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!do i=1,tbc(0),generator_per_task
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do i=tbc(0),1,-1 ! generator_per_task
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do i=1,tbc(0) ! generator_per_task
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i_generator_end = min(i+generator_per_task-1, tbc(0))
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i_generator_end = min(i+generator_per_task-1, tbc(0))
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!print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
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!print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
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if(i > 10) then
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if(i > 10) then
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@ -115,164 +115,6 @@ end subroutine
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! Selection single
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! ----------------
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subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
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use bitmasks
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use selection_types
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implicit none
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BEGIN_DOC
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! Select determinants connected to i_det by H
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END_DOC
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integer, intent(in) :: i_gen
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: E0(N_states)
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double precision, intent(inout) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: buf
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double precision :: vect(N_states, mo_tot_num)
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logical :: bannedOrb(mo_tot_num)
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integer :: i, j, k
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integer :: h1,h2,s1,s2,i1,i2,ib,sp
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
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logical :: fullMatch, ok
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2))
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enddo
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! Create lists of holes and particles
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! -----------------------------------
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integer :: N_holes(2), N_particles(2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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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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do sp=1,2
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do i=1, N_holes(sp)
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h1 = hole_list(i,sp)
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call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
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bannedOrb = .true.
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do j=1,N_particles(sp)
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bannedOrb(particle_list(j, sp)) = .false.
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end do
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call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
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if(fullMatch) cycle
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vect = 0d0
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call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect)
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call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
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end do
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enddo
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end subroutine
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subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
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use bitmasks
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use selection_types
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implicit none
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integer, intent(in) :: i_generator, sp, h1
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double precision, intent(in) :: vect(N_states, mo_tot_num)
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logical, intent(in) :: bannedOrb(mo_tot_num)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: E0(N_states)
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double precision, intent(inout) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: buf
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logical :: ok
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integer :: s1, s2, p1, p2, ib, istate
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integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
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double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp
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double precision, external :: diag_H_mat_elem_fock
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call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
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do p1=1,mo_tot_num
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if(bannedOrb(p1)) cycle
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if(vect(1, p1) == 0d0) cycle
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call apply_particle(mask, sp, p1, det, ok, N_int)
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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max_e_pert = 0d0
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do istate=1,N_states
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val = vect(istate, p1) + vect(istate, p1)
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delta_E = E0(istate) - Hii
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tmp = dsqrt(delta_E * delta_E + val * val)
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if (delta_E < 0.d0) then
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tmp = -tmp
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endif
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e_pert = 0.5d0 * ( tmp - delta_E)
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pt2(istate) += e_pert
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if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
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end do
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if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert)
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end do
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end subroutine
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subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect)
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use bitmasks
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implicit none
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integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel)
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integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel)
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double precision, intent(in) :: coefs(N_states, N_sel)
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integer, intent(in) :: sp, N_sel
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logical, intent(inout) :: bannedOrb(mo_tot_num)
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double precision, intent(inout) :: vect(N_states, mo_tot_num)
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integer :: i, j, h(0:2,2), p(0:3,2), nt
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integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
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do i=1,N_int
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negMask(i,1) = not(mask(i,1))
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negMask(i,2) = not(mask(i,2))
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end do
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do i=1, N_sel
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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), 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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end do
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if(nt > 3) cycle
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do j=1,N_int
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perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
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perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
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end do
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call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
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call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
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call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
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call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
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if(nt == 3) then
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call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
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else if(nt == 2) then
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call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
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else
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call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
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end if
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end do
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end subroutine
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subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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@ -420,57 +262,6 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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end subroutine
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end subroutine
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subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
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use bitmasks
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implicit none
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integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
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integer, intent(in) :: i_gen, N, sp
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logical, intent(inout) :: banned(mo_tot_num)
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logical, intent(out) :: fullMatch
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integer :: i, j, na, nb, list(3), nt
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integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
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fullMatch = .false.
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do i=1,N_int
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negMask(i,1) = not(mask(i,1))
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negMask(i,2) = not(mask(i,2))
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end do
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genl : do i=1, N
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nt = 0
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do j=1, N_int
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myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
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myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
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nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2))
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end do
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if(nt > 3) cycle
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if(nt <= 2 .and. i < i_gen) then
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fullMatch = .true.
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return
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end if
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call bitstring_to_list(myMask(1,sp), list(1), na, N_int)
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if(nt == 3 .and. i < i_gen) then
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do j=1,na
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banned(list(j)) = .true.
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end do
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else if(nt == 1 .and. na == 1) then
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banned(list(1)) = .true.
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end if
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end do genl
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end subroutine
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! Selection double
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! Selection double
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! ----------------
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! ----------------
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