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https://github.com/LCPQ/quantum_package
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De-symmetrized u0_H_u0
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@ -88,7 +88,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_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=sh,shortcut(0,1)
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do sh2=1,shortcut(0,1)
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exa = popcnt(xor(version(1,sh,1), version(1,sh2,1)))
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if(exa > 2) then
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cycle
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@ -102,16 +102,11 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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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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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)-1
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end if
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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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jloop: do j=shortcut(sh2,1),endi
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jloop: do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
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org_j = sort_idx(j,1)
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ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
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if(ext > 4) then
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@ -126,7 +121,6 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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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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do istate=1,N_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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enddo
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enddo jloop
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enddo
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@ -138,7 +132,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),i-1
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do j=shortcut(sh,2),shortcut(sh+1,2)-1
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org_j = sort_idx(j,2)
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ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
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do ni=2,Nint
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@ -150,7 +144,6 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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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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do istate=1,N_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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enddo
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end do
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end do
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@ -336,27 +329,29 @@ 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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v_0 = 0.d0
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s_0 = 0.d0
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do i=1,n
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do istate=1,N_st
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ut(istate,i) = u_0(i,istate)
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enddo
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enddo
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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allocate(vt(N_st_8,n),st(N_st_8,n))
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Vt = 0.d0
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St = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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!$OMP DO
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do i=1,n
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do istate=1,N_st
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ut(istate,i) = u_0(sort_idx(i,2),istate)
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),i-1
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do j=shortcut(sh,2),shortcut(sh+1,2)-1
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org_j = sort_idx(j,2)
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ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
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if (ext > 4) cycle
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@ -368,19 +363,26 @@ 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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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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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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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
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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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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 NOWAIT
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!$OMP END DO
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!$OMP DO
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do i=1,n
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do istate=1,N_st
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ut(istate,i) = u_0(sort_idx(i,1),istate)
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,1)
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!$OMP DO SCHEDULE(dynamic)
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do sh2=sh,shortcut(0,1)
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do sh2=1,shortcut(0,1)
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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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@ -391,16 +393,12 @@ 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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do i=shortcut(sh,1),shortcut(sh+1,1)-1
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org_i = sort_idx(i,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)-1
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end if
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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(sh2,1),endi
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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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@ -412,16 +410,14 @@ 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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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,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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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,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
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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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@ -429,8 +425,8 @@ 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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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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enddo
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!$OMP END DO
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!$OMP CRITICAL (u0Hu0)
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do istate=1,N_st
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