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https://github.com/LCPQ/quantum_package
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Accelerated u0_h_u0
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@ -383,6 +383,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,1)
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do sh2=1,shortcut(0,1)
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if (sh==sh2) cycle
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exa = 0
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do ni=1,Nint
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exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
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@ -398,7 +400,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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enddo
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do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
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if (i==j) cycle
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ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
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if (ext > 4) cycle
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do ni=2,Nint
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@ -423,6 +424,69 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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endif
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endif
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enddo
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enddo
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enddo
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exa = 0
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do i=shortcut(sh,1),shortcut(sh+1,1)-1
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org_i = sort_idx(i,1)
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do ni=1,Nint
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sorted_i(ni) = sorted(ni,i,1)
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enddo
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do j=shortcut(sh,1),i-1
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ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
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if (ext > 4) cycle
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do ni=2,Nint
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ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
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if (ext > 4) exit
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end do
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if(ext <= 4) then
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org_j = sort_idx(j,1)
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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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if (hij /= 0.d0) then
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
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enddo
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endif
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if (ext /= 2) then
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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if (s2 /= 0.d0) then
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do istate=1,n_st
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
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enddo
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endif
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endif
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endif
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enddo
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do j=i+1,shortcut(sh+1,1)-1
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if (i==j) cycle
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ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
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if (ext > 4) cycle
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do ni=2,Nint
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ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
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if (ext > 4) exit
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end do
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if(ext <= 4) then
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org_j = sort_idx(j,1)
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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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if (hij /= 0.d0) then
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
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enddo
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endif
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if (ext /= 2) then
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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if (s2 /= 0.d0) then
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do istate=1,n_st
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
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enddo
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endif
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endif
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endif
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enddo
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enddo
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enddo
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