mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Thomas Applencourt
commit
1af3862bdb
@ -108,7 +108,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
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integer(bit_kind) :: dets_in_sorted(Nint,2,sze)
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integer :: idx(sze), shortcut(0:sze+1),sh,ii,tmp
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PROVIDE det_connections
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!PROVIDE det_connections
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call write_time(iunit)
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call wall_time(wall)
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@ -215,8 +215,9 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
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! ----------------------
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do k=1,N_st
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call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in_sorted,shortcut,idx,Nint,istate)
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!call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in_sorted,shortcut,idx,Nint,istate)
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!call H_u_0_mrcc_org(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
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call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
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enddo
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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@ -368,7 +369,9 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
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abort_here = abort_all
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end
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subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate)
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subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -389,8 +392,11 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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integer,intent(in) :: shortcut(0:n+1), sort_idx(n)
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integer :: tmp, warp(2,0:n+1), sh, ni
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integer :: shortcut(0:n+1), sort_idx(n)
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integer(bit_kind) :: sorted(Nint,n), version(Nint,n)
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
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!
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ASSERT (Nint > 0)
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@ -399,12 +405,14 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate)
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PROVIDE ref_bitmask_energy delta_ij
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integer, parameter :: block_size = 157
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,warp,tmp,sh) &
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!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij,shortcut,sort_idx)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass) &
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!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij,sorted,shortcut,sort_idx,version)
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!$OMP DO SCHEDULE(static)
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!$OMP DO SCHEDULE(static)
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do i=1,n
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v_0(i) = H_jj(i) * u_0(i)
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enddo
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@ -412,42 +420,73 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate)
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allocate(idx(0:n), vt(n))
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Vt = 0.d0
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!$OMP SINGLE
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call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
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!$OMP END SINGLE
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0)
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warp(1,0) = 0
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do ii=1,sh!shortcut(0)
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tmp = 0
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do ni=1,Nint
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tmp = popcnt(xor(keys_tmp(ni,1, shortcut(ii)), keys_tmp(ni,1,shortcut(sh))))
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end do
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if(tmp <= 4) then
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tmp = warp(1,0) + 1
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warp(1,0) = tmp
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warp(1,tmp) = shortcut(ii)
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warp(2,tmp) = shortcut(ii+1)-1
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end if
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do sh2=1,sh
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exa = 0
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do ni=1,Nint
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exa += popcnt(xor(version(ni,sh), version(ni,sh2)))
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end do
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if(exa > 2) then
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cycle
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end if
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do ii=shortcut(sh),shortcut(sh+1)-1
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idx(0) = ii
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do i=shortcut(sh),shortcut(sh+1)-1
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if(sh==sh2) then
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endi = i-1
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else
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endi = shortcut(sh2+1)-1
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end if
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!call filter_connected_davidson_mwen(keys_tmp,shortcut,keys_tmp(1,1,ii),Nint,ii-1,idx)
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call filter_connected_davidson_warp(keys_tmp,warp,keys_tmp(1,1,ii),Nint,ii-1,idx)
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i = sort_idx(ii)
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do jj=1,idx(0)
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j = sort_idx(idx(jj))
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!j = idx(jj)
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if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
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call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
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vt (i) = vt (i) + hij*u_0(j)
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vt (j) = vt (j) + hij*u_0(i)
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endif
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enddo
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enddo
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do j=shortcut(sh2),endi
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ext = exa
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do ni=1,Nint
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ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
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end do
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if(ext <= 4) then
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org_i = sort_idx(i)
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org_j = sort_idx(j)
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call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
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vt (org_i) = vt (org_i) + hij*u_0(org_j)
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vt (org_j) = vt (org_j) + hij*u_0(org_i)
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end if
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end do
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end do
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end do
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enddo
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!$OMP END DO
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!$OMP SINGLE
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call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
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!$OMP END SINGLE
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0)
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do i=shortcut(sh),shortcut(sh+1)-1
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do j=shortcut(sh),i-1
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ext = 0
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do ni=1,Nint
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ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
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end do
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if(ext == 4) then
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org_i = sort_idx(i)
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org_j = sort_idx(j)
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call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
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vt (org_i) = vt (org_i) + hij*u_0(org_j)
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vt (org_j) = vt (org_j) + hij*u_0(org_i)
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end if
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end do
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end do
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(guided)
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@ -469,80 +508,3 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate)
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!$OMP END PARALLEL
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end
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subroutine H_u_0_mrcc_org(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes v_0 = H|u_0>
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!
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! n : number of determinants
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!
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! H_jj : array of <j|H|j>
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END_DOC
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integer, intent(in) :: n,Nint,istate
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double precision, intent(out) :: v_0(n)
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double precision, intent(in) :: u_0(n)
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double precision, intent(in) :: H_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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integer, allocatable :: idx(:)
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double precision :: hij
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double precision, allocatable :: vt(:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (n>0)
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PROVIDE ref_bitmask_energy delta_ij
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integer, parameter :: block_size = 157
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) &
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!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
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!$OMP DO SCHEDULE(static)
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do i=1,n
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v_0(i) = H_jj(i) * u_0(i)
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enddo
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!$OMP END DO
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allocate(idx(0:n), vt(n))
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Vt = 0.d0
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!$OMP DO SCHEDULE(guided)
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do i=1,n
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idx(0) = i
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call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
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do jj=1,idx(0)
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j = idx(jj)
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! if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
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call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
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hij = hij
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vt (i) = vt (i) + hij*u_0(j)
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vt (j) = vt (j) + hij*u_0(i)
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! endif
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(guided)
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do ii=1,n_det_ref
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i = idx_ref(ii)
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do jj = 1, n_det_non_ref
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j = idx_non_ref(jj)
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vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
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vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
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enddo
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enddo
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!$OMP END DO
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!$OMP CRITICAL
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do i=1,n
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v_0(i) = v_0(i) + vt(i)
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enddo
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!$OMP END CRITICAL
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deallocate(idx,vt)
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!$OMP END PARALLEL
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end
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@ -121,35 +121,34 @@ subroutine tamiser(key, idx, no, n, Nint, N_key)
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end subroutine
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subroutine sort_dets_ba_v(key, idx, shortcut, version, N_key, Nint)
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subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
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use bitmasks
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implicit none
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integer(bit_kind),intent(inout) :: key(Nint,2,N_key)
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integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
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integer(bit_kind) :: key(Nint,2,N_key)
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integer(bit_kind),intent(out) :: key_out(Nint,N_key)
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integer,intent(out) :: idx(N_key)
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integer,intent(out) :: shortcut(0:N_key+1)
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integer(bit_kind),intent(out) :: version(Nint,N_key+1)
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integer, intent(in) :: Nint, N_key
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integer(bit_kind) :: tmp(Nint, 2,N_key)
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tmp(:,1,:N_key) = key(:,2,:N_key)
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tmp(:,2,:N_key) = key(:,1,:N_key)
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key(:,1,:N_key) = key_in(:,2,:N_key)
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key(:,2,:N_key) = key_in(:,1,:N_key)
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call sort_dets_ab_v(tmp, idx, shortcut, version, N_key, Nint)
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key(:,1,:N_key) = tmp(:,2,:N_key)
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key(:,2,:N_key) = tmp(:,1,:N_key)
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call sort_dets_ab_v(key, key_out, idx, shortcut, version, N_key, Nint)
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end subroutine
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subroutine sort_dets_ab_v(key, idx, shortcut, version, N_key, Nint)
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subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
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use bitmasks
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implicit none
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integer(bit_kind),intent(inout) :: key(Nint,2,N_key)
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integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
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integer(bit_kind) :: key(Nint,2,N_key)
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integer(bit_kind),intent(out) :: key_out(Nint,N_key)
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integer,intent(out) :: idx(N_key)
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integer,intent(out) :: shortcut(0:N_key+1)
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integer(bit_kind),intent(out) :: version(Nint,N_key+1)
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@ -157,6 +156,7 @@ subroutine sort_dets_ab_v(key, idx, shortcut, version, N_key, Nint)
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integer(bit_kind) :: tmp(Nint, 2)
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integer :: tmpidx,i,ni
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key(:,:,:) = key_in(:,:,:)
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do i=1,N_key
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idx(i) = i
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end do
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@ -177,6 +177,7 @@ subroutine sort_dets_ab_v(key, idx, shortcut, version, N_key, Nint)
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shortcut(0) = 1
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shortcut(1) = 1
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version(:,1) = key(:,1,1)
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do i=2,N_key
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do ni=1,nint
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if(key(ni,1,i) /= key(ni,1,i-1)) then
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@ -188,6 +189,7 @@ subroutine sort_dets_ab_v(key, idx, shortcut, version, N_key, Nint)
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end do
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end do
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shortcut(shortcut(0)+1) = N_key+1
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key_out(:,:) = key(:,2,:)
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end subroutine
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c
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@ -288,7 +290,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
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integer(bit_kind) :: dets_in_sorted(Nint, 2, sze)
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integer :: idx(sze), shortcut(0:sze+1)
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PROVIDE det_connections
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!PROVIDE det_connections
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call write_time(iunit)
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call wall_time(wall)
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@ -147,6 +147,7 @@ subroutine filter_connected_davidson_warp(key1,warp,key2,Nint,sze,idx)
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end do
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idx(l) = i_beta
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l = l + 1
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exit beta_loop
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end do beta_loop
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else
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do i_beta=warp(1,i_alpha),endloop
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@ -190,201 +191,201 @@ subroutine filter_connected_davidson_warp(key1,warp,key2,Nint,sze,idx)
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end
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subroutine filter_connected_davidson_shortcut(key1,shortcut,key2,Nint,sze,idx)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Filters out the determinants that are not connected by H
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! returns the array idx which contains the index of the
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! determinants in the array key1 that interact
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! via the H operator with key2.
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!
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! idx(0) is the number of determinants that interact with key1
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! key1 should come from psi_det_sorted_ab.
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END_DOC
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integer, intent(in) :: Nint, sze
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integer(bit_kind), intent(in) :: key1(Nint,2,sze)
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integer(bit_kind), intent(in) :: key2(Nint,2)
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integer, intent(out) :: idx(0:sze)
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integer,intent(in) :: shortcut(0:sze+1)
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integer :: i,j,k,l
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integer :: degree_x2
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integer :: i_alpha, i_beta, exc_a, exc_b, endloop
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integer(bit_kind) :: tmp1, tmp2
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ASSERT (Nint > 0)
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ASSERT (sze >= 0)
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l=1
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i_alpha = 0
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if (Nint==1) then
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do while(shortcut(i_alpha+1) < sze)
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i_alpha = i_alpha + 1
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exc_a = popcnt(xor(key1(1,1,shortcut(i_alpha)), key2(1,1)))
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if(exc_a > 4) then
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cycle
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end if
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endloop = min(shortcut(i_alpha+1)-1, sze)
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if(exc_a == 4) then
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do i_beta = shortcut(i_alpha), endloop
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if(key1(1,2,i_beta) == key2(1,2)) then
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idx(l) = i_beta
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l = l + 1
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exit
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end if
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end do
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else
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do i_beta = shortcut(i_alpha), endloop
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exc_b = popcnt(xor(key1(1,2,i_beta), key2(1,2)))
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if(exc_b + exc_a <= 4) then
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idx(l) = i_beta
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l = l + 1
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end if
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end do
|
||||
end if
|
||||
end do
|
||||
else
|
||||
print *, "TBD : filter_connected_davidson_shortcut Nint>1"
|
||||
stop
|
||||
end if
|
||||
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
! returns the array idx which contains the index of the
|
||||
! determinants in the array key1 that interact
|
||||
! via the H operator with key2.
|
||||
!
|
||||
! idx(0) is the number of determinants that interact with key1
|
||||
! key1 should come from psi_det_sorted_ab.
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: degree_x2
|
||||
integer :: j_int, j_start
|
||||
integer*8 :: itmp
|
||||
|
||||
PROVIDE N_con_int det_connections
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
l=1
|
||||
|
||||
if (Nint==1) then
|
||||
|
||||
i = idx(0) ! lecture dans un intent(out) ?
|
||||
do j_int=1,N_con_int
|
||||
itmp = det_connections(j_int,i)
|
||||
do while (itmp /= 0_8)
|
||||
j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||
do j = j_start+1, min(j_start+32,i-1)
|
||||
degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,j), key2(1,2)))
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = j
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
itmp = iand(itmp-1_8,itmp)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
|
||||
i = idx(0)
|
||||
do j_int=1,N_con_int
|
||||
itmp = det_connections(j_int,i)
|
||||
do while (itmp /= 0_8)
|
||||
j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||
do j = j_start+1, min(j_start+32,i-1)
|
||||
degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||
popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
||||
popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,2,j), key2(2,2)))
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = j
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
itmp = iand(itmp-1_8,itmp)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
i = idx(0)
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do j_int=1,N_con_int
|
||||
itmp = det_connections(j_int,i)
|
||||
do while (itmp /= 0_8)
|
||||
j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||
do j = j_start+1, min(j_start+32,i-1)
|
||||
degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,j), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,j), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,j), key2(3,2)))
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = j
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
itmp = iand(itmp-1_8,itmp)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
i = idx(0)
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do j_int=1,N_con_int
|
||||
itmp = det_connections(j_int,i)
|
||||
do while (itmp /= 0_8)
|
||||
j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||
do j = j_start+1, min(j_start+32,i-1)
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do k=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(k,1,j), key2(k,1))) +&
|
||||
popcnt(xor( key1(k,2,j), key2(k,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
idx(l) = j
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
itmp = iand(itmp-1_8,itmp)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
! subroutine filter_connected_davidson_shortcut(key1,shortcut,key2,Nint,sze,idx)
|
||||
! use bitmasks
|
||||
! implicit none
|
||||
! BEGIN_DOC
|
||||
! ! Filters out the determinants that are not connected by H
|
||||
! ! returns the array idx which contains the index of the
|
||||
! ! determinants in the array key1 that interact
|
||||
! ! via the H operator with key2.
|
||||
! !
|
||||
! ! idx(0) is the number of determinants that interact with key1
|
||||
! ! key1 should come from psi_det_sorted_ab.
|
||||
! END_DOC
|
||||
! integer, intent(in) :: Nint, sze
|
||||
! integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
! integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
! integer, intent(out) :: idx(0:sze)
|
||||
!
|
||||
! integer,intent(in) :: shortcut(0:sze+1)
|
||||
!
|
||||
! integer :: i,j,k,l
|
||||
! integer :: degree_x2
|
||||
! integer :: i_alpha, i_beta, exc_a, exc_b, endloop
|
||||
! integer(bit_kind) :: tmp1, tmp2
|
||||
!
|
||||
! ASSERT (Nint > 0)
|
||||
! ASSERT (sze >= 0)
|
||||
!
|
||||
! l=1
|
||||
! i_alpha = 0
|
||||
!
|
||||
! if (Nint==1) then
|
||||
! do while(shortcut(i_alpha+1) < sze)
|
||||
! i_alpha = i_alpha + 1
|
||||
! exc_a = popcnt(xor(key1(1,1,shortcut(i_alpha)), key2(1,1)))
|
||||
! if(exc_a > 4) then
|
||||
! cycle
|
||||
! end if
|
||||
! endloop = min(shortcut(i_alpha+1)-1, sze)
|
||||
! if(exc_a == 4) then
|
||||
! do i_beta = shortcut(i_alpha), endloop
|
||||
! if(key1(1,2,i_beta) == key2(1,2)) then
|
||||
! idx(l) = i_beta
|
||||
! l = l + 1
|
||||
! exit
|
||||
! end if
|
||||
! end do
|
||||
! else
|
||||
! do i_beta = shortcut(i_alpha), endloop
|
||||
! exc_b = popcnt(xor(key1(1,2,i_beta), key2(1,2)))
|
||||
! if(exc_b + exc_a <= 4) then
|
||||
! idx(l) = i_beta
|
||||
! l = l + 1
|
||||
! end if
|
||||
! end do
|
||||
! end if
|
||||
! end do
|
||||
! else
|
||||
! print *, "TBD : filter_connected_davidson_shortcut Nint>1"
|
||||
! stop
|
||||
! end if
|
||||
!
|
||||
! idx(0) = l-1
|
||||
! end
|
||||
!
|
||||
! subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
||||
! use bitmasks
|
||||
! implicit none
|
||||
! BEGIN_DOC
|
||||
! ! Filters out the determinants that are not connected by H
|
||||
! ! returns the array idx which contains the index of the
|
||||
! ! determinants in the array key1 that interact
|
||||
! ! via the H operator with key2.
|
||||
! !
|
||||
! ! idx(0) is the number of determinants that interact with key1
|
||||
! ! key1 should come from psi_det_sorted_ab.
|
||||
! END_DOC
|
||||
! integer, intent(in) :: Nint, sze
|
||||
! integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
! integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
! integer, intent(inout) :: idx(0:sze)
|
||||
!
|
||||
! integer :: i,j,k,l
|
||||
! integer :: degree_x2
|
||||
! integer :: j_int, j_start
|
||||
! integer*8 :: itmp
|
||||
!
|
||||
! PROVIDE N_con_int det_connections
|
||||
!
|
||||
!
|
||||
! ASSERT (Nint > 0)
|
||||
! ASSERT (sze >= 0)
|
||||
!
|
||||
! l=1
|
||||
!
|
||||
! if (Nint==1) then
|
||||
!
|
||||
! i = idx(0) ! lecture dans un intent(out) ?
|
||||
! do j_int=1,N_con_int
|
||||
! itmp = det_connections(j_int,i)
|
||||
! do while (itmp /= 0_8)
|
||||
! j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||
! do j = j_start+1, min(j_start+32,i-1)
|
||||
! degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||
! popcnt(xor( key1(1,2,j), key2(1,2)))
|
||||
! if (degree_x2 > 4) then
|
||||
! cycle
|
||||
! else
|
||||
! idx(l) = j
|
||||
! l = l+1
|
||||
! endif
|
||||
! enddo
|
||||
! itmp = iand(itmp-1_8,itmp)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! else if (Nint==2) then
|
||||
!
|
||||
!
|
||||
! i = idx(0)
|
||||
! do j_int=1,N_con_int
|
||||
! itmp = det_connections(j_int,i)
|
||||
! do while (itmp /= 0_8)
|
||||
! j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||
! do j = j_start+1, min(j_start+32,i-1)
|
||||
! degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||
! popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
||||
! popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
||||
! popcnt(xor( key1(2,2,j), key2(2,2)))
|
||||
! if (degree_x2 > 4) then
|
||||
! cycle
|
||||
! else
|
||||
! idx(l) = j
|
||||
! l = l+1
|
||||
! endif
|
||||
! enddo
|
||||
! itmp = iand(itmp-1_8,itmp)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! else if (Nint==3) then
|
||||
!
|
||||
! i = idx(0)
|
||||
! !DIR$ LOOP COUNT (1000)
|
||||
! do j_int=1,N_con_int
|
||||
! itmp = det_connections(j_int,i)
|
||||
! do while (itmp /= 0_8)
|
||||
! j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||
! do j = j_start+1, min(j_start+32,i-1)
|
||||
! degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||
! popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
||||
! popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
||||
! popcnt(xor( key1(2,2,j), key2(2,2))) + &
|
||||
! popcnt(xor( key1(3,1,j), key2(3,1))) + &
|
||||
! popcnt(xor( key1(3,2,j), key2(3,2)))
|
||||
! if (degree_x2 > 4) then
|
||||
! cycle
|
||||
! else
|
||||
! idx(l) = j
|
||||
! l = l+1
|
||||
! endif
|
||||
! enddo
|
||||
! itmp = iand(itmp-1_8,itmp)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! else
|
||||
!
|
||||
! i = idx(0)
|
||||
! !DIR$ LOOP COUNT (1000)
|
||||
! do j_int=1,N_con_int
|
||||
! itmp = det_connections(j_int,i)
|
||||
! do while (itmp /= 0_8)
|
||||
! j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||
! do j = j_start+1, min(j_start+32,i-1)
|
||||
! degree_x2 = 0
|
||||
! !DEC$ LOOP COUNT MIN(4)
|
||||
! do k=1,Nint
|
||||
! degree_x2 = degree_x2+ popcnt(xor( key1(k,1,j), key2(k,1))) +&
|
||||
! popcnt(xor( key1(k,2,j), key2(k,2)))
|
||||
! if (degree_x2 > 4) then
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! if (degree_x2 <= 5) then
|
||||
! idx(l) = j
|
||||
! l = l+1
|
||||
! endif
|
||||
! enddo
|
||||
! itmp = iand(itmp-1_8,itmp)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! endif
|
||||
! idx(0) = l-1
|
||||
! end
|
||||
|
||||
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
|
||||
@ -107,35 +107,103 @@ subroutine get_s2_u0_old(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
|
||||
end
|
||||
|
||||
subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
|
||||
integer, intent(in) :: n,nmax
|
||||
double precision, intent(in) :: psi_coefs_tmp(nmax)
|
||||
double precision, intent(out) :: s2
|
||||
double precision :: s2_tmp
|
||||
integer :: i,j,l,jj
|
||||
integer, allocatable :: idx(:)
|
||||
s2 = 0.d0
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,j,s2_tmp,idx) &
|
||||
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold)&
|
||||
!$OMP REDUCTION(+:s2)
|
||||
allocate(idx(0:n))
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do i=1,n
|
||||
idx(0) = i
|
||||
call filter_connected_davidson(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)
|
||||
if ( dabs(psi_coefs_tmp(j)) + dabs(psi_coefs_tmp(i)) &
|
||||
> davidson_threshold ) then
|
||||
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
|
||||
s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
|
||||
integer, intent(in) :: n,nmax
|
||||
double precision, intent(in) :: psi_coefs_tmp(nmax)
|
||||
double precision, intent(out) :: s2
|
||||
double precision :: s2_tmp
|
||||
integer :: i,j,l,jj,ii
|
||||
integer, allocatable :: idx(:)
|
||||
|
||||
integer :: shortcut(0:n+1), sort_idx(n)
|
||||
integer(bit_kind) :: sorted(N_int,n), version(N_int,n)
|
||||
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
|
||||
double precision :: davidson_threshold_bis
|
||||
|
||||
!PROVIDE davidson_threshold
|
||||
|
||||
s2 = 0.d0
|
||||
davidson_threshold_bis = davidson_threshold
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,j,s2_tmp,idx,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass) &
|
||||
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold,shortcut,sorted,sort_idx,version)&
|
||||
!$OMP REDUCTION(+:s2)
|
||||
allocate(idx(0:n))
|
||||
|
||||
|
||||
!$OMP SINGLE
|
||||
call sort_dets_ab_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
|
||||
!$OMP END SINGLE
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0)
|
||||
|
||||
do sh2=1,sh
|
||||
exa = 0
|
||||
do ni=1,N_int
|
||||
exa += popcnt(xor(version(ni,sh), version(ni,sh2)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
do i=shortcut(sh),shortcut(sh+1)-1
|
||||
if(sh==sh2) then
|
||||
endi = i-1
|
||||
else
|
||||
endi = shortcut(sh2+1)-1
|
||||
end if
|
||||
|
||||
do j=shortcut(sh2),endi
|
||||
ext = exa
|
||||
do ni=1,N_int
|
||||
ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_i = sort_idx(i)
|
||||
org_j = sort_idx(j)
|
||||
|
||||
if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i)) &
|
||||
> davidson_threshold ) then
|
||||
call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
|
||||
s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP SINGLE
|
||||
call sort_dets_ba_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
|
||||
!$OMP END SINGLE
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0)
|
||||
do i=shortcut(sh),shortcut(sh+1)-1
|
||||
do j=shortcut(sh),i-1
|
||||
ext = 0
|
||||
do ni=1,N_int
|
||||
ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
|
||||
end do
|
||||
if(ext == 4) then
|
||||
org_i = sort_idx(i)
|
||||
org_j = sort_idx(j)
|
||||
|
||||
if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i)) &
|
||||
> davidson_threshold ) then
|
||||
call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
|
||||
s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
deallocate(idx)
|
||||
!$OMP END PARALLEL
|
||||
s2 = s2+s2
|
||||
@ -146,3 +214,4 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
|
||||
s2 = s2 + S_z2_Sz
|
||||
end
|
||||
|
||||
|
||||
|
||||
@ -1300,243 +1300,3 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint)
|
||||
end
|
||||
|
||||
|
||||
subroutine H_u_0_org(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
! H_jj : array of <j|H|j>
|
||||
END_DOC
|
||||
integer, intent(in) :: n,Nint
|
||||
double precision, intent(out) :: v_0(n)
|
||||
double precision, intent(in) :: u_0(n)
|
||||
double precision, intent(in) :: H_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
integer, allocatable :: idx(:)
|
||||
double precision :: hij
|
||||
double precision, allocatable :: vt(:)
|
||||
integer :: i,j,k,l, jj,ii,sh
|
||||
integer :: i0, j0
|
||||
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii) &
|
||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold)
|
||||
allocate(idx(0:n), vt(n))
|
||||
Vt = 0.d0
|
||||
v_0 = 0.d0
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
do ii=1,n
|
||||
idx(0) = ii
|
||||
i = ii
|
||||
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,ii),Nint,ii-1,idx)
|
||||
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)
|
||||
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
|
||||
call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP CRITICAL
|
||||
do i=1,n
|
||||
v_0(i) = v_0(i) + vt(i)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
deallocate(idx,vt)
|
||||
!$OMP END PARALLEL
|
||||
do i=1,n
|
||||
v_0(i) += H_jj(i) * u_0(i)
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_con_int ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of integers to represent the connections between determinants
|
||||
END_DOC
|
||||
N_con_int = 1 + ishft(N_det-1,-11)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Build connection proxy between determinants
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
integer :: degree
|
||||
integer :: j_int, j_k, j_l
|
||||
integer, allocatable :: idx(:)
|
||||
integer :: thread_num
|
||||
integer :: omp_get_thread_num
|
||||
|
||||
PROVIDE progress_bar
|
||||
call start_progress(N_det,'Det connections',0.d0)
|
||||
|
||||
select case(N_int)
|
||||
|
||||
case(1)
|
||||
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections, &
|
||||
!$OMP progress_bar,progress_value)&
|
||||
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
||||
|
||||
!$ thread_num = omp_get_thread_num()
|
||||
allocate (idx(0:N_det))
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,N_det
|
||||
if (thread_num == 0) then
|
||||
progress_bar(1) = i
|
||||
progress_value = dble(i)
|
||||
endif
|
||||
do j_int=1,N_con_int
|
||||
det_connections(j_int,i) = 0_8
|
||||
j_k = ishft(j_int-1,11)
|
||||
do j_l = j_k,min(j_k+2047,N_det), 32
|
||||
do j = j_l+1,min(j_l+32,i)
|
||||
degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
|
||||
popcnt(xor( psi_det(1,2,i),psi_det(1,2,j)))
|
||||
if (degree < 5) then
|
||||
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP ENDDO
|
||||
deallocate(idx)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
case(2)
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
|
||||
!$OMP progress_bar,progress_value)&
|
||||
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
||||
!$ thread_num = omp_get_thread_num()
|
||||
allocate (idx(0:N_det))
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,N_det
|
||||
if (thread_num == 0) then
|
||||
progress_bar(1) = i
|
||||
progress_value = dble(i)
|
||||
endif
|
||||
do j_int=1,N_con_int
|
||||
det_connections(j_int,i) = 0_8
|
||||
j_k = ishft(j_int-1,11)
|
||||
do j_l = j_k,min(j_k+2047,N_det), 32
|
||||
do j = j_l+1,min(j_l+32,i)
|
||||
degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
|
||||
popcnt(xor( psi_det(1,2,i),psi_det(1,2,j))) + &
|
||||
popcnt(xor( psi_det(2,1,i),psi_det(2,1,j))) + &
|
||||
popcnt(xor( psi_det(2,2,i),psi_det(2,2,j)))
|
||||
if (degree < 5) then
|
||||
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP ENDDO
|
||||
deallocate(idx)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
case(3)
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
|
||||
!$OMP progress_bar,progress_value)&
|
||||
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
||||
!$ thread_num = omp_get_thread_num()
|
||||
allocate (idx(0:N_det))
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,N_det
|
||||
if (thread_num == 0) then
|
||||
progress_bar(1) = i
|
||||
progress_value = dble(i)
|
||||
endif
|
||||
do j_int=1,N_con_int
|
||||
det_connections(j_int,i) = 0_8
|
||||
j_k = ishft(j_int-1,11)
|
||||
do j_l = j_k,min(j_k+2047,N_det), 32
|
||||
do j = j_l+1,min(j_l+32,i)
|
||||
degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
|
||||
popcnt(xor( psi_det(1,2,i),psi_det(1,2,j))) + &
|
||||
popcnt(xor( psi_det(2,1,i),psi_det(2,1,j))) + &
|
||||
popcnt(xor( psi_det(2,2,i),psi_det(2,2,j))) + &
|
||||
popcnt(xor( psi_det(3,1,i),psi_det(3,1,j))) + &
|
||||
popcnt(xor( psi_det(3,2,i),psi_det(3,2,j)))
|
||||
if (degree < 5) then
|
||||
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP ENDDO
|
||||
deallocate(idx)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
case default
|
||||
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
|
||||
!$OMP progress_bar,progress_value)&
|
||||
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
||||
!$ thread_num = omp_get_thread_num()
|
||||
allocate (idx(0:N_det))
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,N_det
|
||||
if (thread_num == 0) then
|
||||
progress_bar(1) = i
|
||||
progress_value = dble(i)
|
||||
endif
|
||||
do j_int=1,N_con_int
|
||||
det_connections(j_int,i) = 0_8
|
||||
j_k = ishft(j_int-1,11)
|
||||
do j_l = j_k,min(j_k+2047,N_det), 32
|
||||
do j = j_l+1,min(j_l+32,i)
|
||||
!DIR$ FORCEINLINE
|
||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
||||
if (degree < 3) then
|
||||
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP ENDDO
|
||||
deallocate(idx)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end select
|
||||
call stop_progress
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user