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https://github.com/LCPQ/quantum_package
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Optimized selection
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b6b8f7bcba
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@ -55,7 +55,7 @@ subroutine get_mask_phase(det, phasemask)
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implicit none
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integer(bit_kind), intent(in) :: det(N_int, 2)
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integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2)
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integer(1), intent(out) :: phasemask(2,N_int*bit_kind_size)
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integer :: s, ni, i
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logical :: change
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@ -65,7 +65,7 @@ subroutine get_mask_phase(det, phasemask)
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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((ni-1)*bit_kind_size + i + 1, s) = 1_1
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if(change) phasemask(s, (ni-1)*bit_kind_size + i + 1) = 1_1
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end do
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end do
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end do
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@ -104,18 +104,20 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
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use bitmasks
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implicit none
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integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
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integer(1), intent(in) :: phasemask(2,*)
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integer, intent(in) :: s1, s2, h1, h2, p1, p2
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logical :: change
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integer(1) :: np
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double precision, parameter :: res(0:1) = (/1d0, -1d0/)
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integer(1) :: np1
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integer :: np
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double precision, save :: res(0:1) = (/1d0, -1d0/)
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np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2)
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if(p1 < h1) np = np + 1_1
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if(p2 < h2) np = np + 1_1
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np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2)
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np = np1
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if(p1 < h1) np = np + 1
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if(p2 < h2) np = np + 1
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if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1
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get_phase_bi = res(iand(np,1_1))
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if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
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get_phase_bi = res(iand(np,1))
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end
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@ -125,7 +127,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
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integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
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logical, intent(in) :: bannedOrb(mo_tot_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_tot_num)
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@ -184,7 +186,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
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integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
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logical, intent(in) :: bannedOrb(mo_tot_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_tot_num)
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@ -246,7 +248,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
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integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
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logical, intent(in) :: bannedOrb(mo_tot_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_tot_num)
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@ -337,8 +339,10 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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end do
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do i=1,N_det
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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 = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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@ -578,9 +582,18 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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do i=1, N_sel ! interesting(0)
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!i = interesting(ii)
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if (interesting(i) < 0) then
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stop 'prefetch interesting(i)'
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endif
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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), det(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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if(nt > 4) cycle
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do j=2,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 = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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@ -588,25 +601,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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if(nt > 4) 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(interesting(i) < i_gen) then
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if(nt == 4) call past_d2(banned, p, sp)
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if(nt == 3) call past_d1(bannedOrb, p)
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else
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if(interesting(i) /= i_gen) then
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continue
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else
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! bandon = .true.
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if (interesting(i) == i_gen) then
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if(sp == 3) then
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do j=1,mo_tot_num
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do k=1,mo_tot_num
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@ -620,14 +615,32 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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end do
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end do
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end if
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end if
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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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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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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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end if
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end if
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call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
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call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
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perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
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perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
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do j=2,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_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
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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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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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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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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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end if
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else
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if(nt == 4) call past_d2(banned, p, sp)
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if(nt == 3) call past_d1(bannedOrb, p)
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end if
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end do
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end
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@ -638,7 +651,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
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integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
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@ -687,20 +700,20 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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end if
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end do
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else
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do i = 1,2
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h1 = h(1,1)
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h2 = h(1,2)
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do j = 1,2
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puti = p(i, 1)
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putj = p(j, 2)
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if(banned(puti,putj,bant)) cycle
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p1 = p(turn2(i), 1)
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p2 = p(turn2(j), 2)
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h1 = h(1,1)
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h2 = h(1,2)
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hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
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mat(:, puti, putj) += coefs * hij
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end do
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do i = 1,2
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puti = p(i, 1)
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if(banned(puti,putj,bant)) cycle
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p1 = p(turn2(i), 1)
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hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
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mat(:, puti, putj) += coefs * hij
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end do
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end do
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end if
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@ -756,7 +769,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2)
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integer(1),intent(in) :: phasemask(2,N_int*bit_kind_size)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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integer(bit_kind) :: det(N_int, 2)
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double precision, intent(in) :: coefs(N_states)
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@ -925,7 +938,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
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integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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integer(bit_kind) :: det(N_int, 2)
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double precision, intent(in) :: coefs(N_states)
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@ -953,8 +966,8 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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else
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hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
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hij = integral8(p1, p2, h1, h2) * phase
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end if
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mat(:, p1, p2) += coefs(:) * hij
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end do
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@ -1059,9 +1072,37 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
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myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
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end do
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call bitstring_to_list(myMask(1,1), list(1), na, N_int)
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call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int)
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call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int)
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call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int)
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banned(list(1), list(2)) = .true.
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end do genl
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end
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subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Gives the inidices(+1) of the bits set to 1 in the bit string
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint)
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integer, intent(out) :: list(Nint*bit_kind_size)
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integer, intent(out) :: n_elements
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integer :: i, ishift
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integer(bit_kind) :: l
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n_elements = 0
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ishift = 2
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do i=1,Nint
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l = string(i)
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do while (l /= 0_bit_kind)
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n_elements = n_elements+1
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list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l)
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l = iand(l,l-1_bit_kind)
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enddo
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ishift = ishift + bit_kind_size
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enddo
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end
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