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https://github.com/LCPQ/quantum_package
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Reduced memory (phasemask)
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@ -31,16 +31,6 @@ double precision function integral8(i,j,k,l)
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end function
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BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)]
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use bitmasks
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implicit none
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integer :: i
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do i=1, N_det
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call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i))
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end do
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END_PROVIDER
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subroutine assert(cond, msg)
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character(*), intent(in) :: msg
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@ -67,8 +57,12 @@ subroutine get_mask_phase(det, phasemask)
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change = .false.
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do ni=1,N_int
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do i=0,bit_kind_size-1
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if(BTEST(det(ni, s), i)) change = .not. change
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if(change) phasemask(s, (ni-1)*bit_kind_size + i + 1) = 1_1
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if(BTEST(det(ni, s), i)) then
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change = .not. change
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endif
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if(change) then
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phasemask(s, ishft(ni-1,bit_kind_shift) + i + 1) = 1_1
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endif
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end do
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end do
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end do
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@ -629,10 +623,11 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
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integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
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integer(1) :: phasemask(2,N_int*bit_kind_size)
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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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PROVIDE psi_selectors_coef_transp
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mat = 0d0
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do i=1,N_int
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@ -691,12 +686,13 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
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if (interesting(i) >= i_gen) then
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call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask)
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if(nt == 4) then
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call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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else if(nt == 3) then
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call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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else
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call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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end if
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else
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if(nt == 4) call past_d2(banned, p, sp)
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