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Accelerated selection

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This commit is contained in:
Anthony Scemama 2017-02-01 18:57:20 +01:00
parent 1dfc8979be
commit b6b8f7bcba
1 changed files with 35 additions and 8 deletions
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43
plugins/Full_CI_ZMQ/selection.irp.f
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@ -348,7 +348,10 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
if(i <= N_det_selectors) then if(i <= N_det_selectors) then
preinteresting(0) += 1 preinteresting(0) += 1
preinteresting(preinteresting(0)) = i preinteresting(preinteresting(0)) = i
preinteresting_det(:,:,preinteresting(0)) = psi_det_sorted(:,:,i) do j=1,N_int
preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i)
preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i)
enddo
else if(nt <= 2) then else if(nt <= 2) then
prefullinteresting(0) += 1 prefullinteresting(0) += 1
prefullinteresting(prefullinteresting(0)) = i prefullinteresting(prefullinteresting(0)) = i
@ -384,11 +387,21 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
if(nt <= 4) then if(nt <= 4) then
interesting(0) += 1 interesting(0) += 1
interesting(interesting(0)) = i interesting(interesting(0)) = i
minilist(:,:,interesting(0)) = psi_det_sorted(:,:,i) minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii)
minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii)
do j=2,N_int
minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii)
minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii)
enddo
if(nt <= 2) then if(nt <= 2) then
fullinteresting(0) += 1 fullinteresting(0) += 1
fullinteresting(fullinteresting(0)) = i fullinteresting(fullinteresting(0)) = i
fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii)
fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii)
do j=2,N_int
fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii)
fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii)
enddo
end if end if
end if end if
end do end do
@ -408,7 +421,12 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
if(nt <= 2) then if(nt <= 2) then
fullinteresting(0) += 1 fullinteresting(0) += 1
fullinteresting(fullinteresting(0)) = i fullinteresting(fullinteresting(0)) = i
fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i)
fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i)
do j=2,N_int
fullminilist(j,1,fullinteresting(0)) = psi_det_sorted(j,1,i)
fullminilist(j,2,fullinteresting(0)) = psi_det_sorted(j,2,i)
enddo
end if end if
end do end do
@ -431,7 +449,10 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
h2 = hole_list(i2,s2) h2 = hole_list(i2,s2)
call apply_hole(pmask, s2,h2, mask, ok, N_int) call apply_hole(pmask, s2,h2, mask, ok, N_int)
banned = .false. banned = .false.
bannedOrb(1:mo_tot_num, 1:2) = .true. do j=1,mo_tot_num
bannedOrb(j, 1) = .true.
bannedOrb(j, 2) = .true.
enddo
do s3=1,2 do s3=1,2
do i=1,N_particles(s3) do i=1,N_particles(s3)
bannedOrb(particle_list(i,s3), s3) = .false. bannedOrb(particle_list(i,s3), s3) = .false.
@ -582,10 +603,16 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
if(nt == 4) call past_d2(banned, p, sp) if(nt == 4) call past_d2(banned, p, sp)
if(nt == 3) call past_d1(bannedOrb, p) if(nt == 3) call past_d1(bannedOrb, p)
else else
if(interesting(i) == i_gen) then if(interesting(i) /= i_gen) then
! bandon = .true. continue
else
! bandon = .true.
if(sp == 3) then if(sp == 3) then
banned(:,:,2) = transpose(banned(:,:,1)) do j=1,mo_tot_num
do k=1,mo_tot_num
banned(j,k,2) = banned(k,j,1)
enddo
enddo
else else
do k=1,mo_tot_num do k=1,mo_tot_num
do l=k+1,mo_tot_num do l=k+1,mo_tot_num