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Optims davidson
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@ -90,7 +90,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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!$OMP DO SCHEDULE(guided)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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@ -123,7 +123,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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!$OMP DO SCHEDULE(guided)
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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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@ -235,13 +235,12 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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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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do i=1,n
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!$OMP ATOMIC
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v_0(i,istate) = v_0(i,istate) + vt(istate,i)
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enddo
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enddo
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!$OMP END CRITICAL (u0Hu0)
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deallocate(vt,st)
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!$OMP END PARALLEL
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@ -444,7 +443,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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!$OMP DO SCHEDULE(guided)
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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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@ -477,7 +476,7 @@ 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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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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!$OMP DO SCHEDULE(guided)
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do sh=1,shortcut(0,1)
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do sh2=1,shortcut(0,1)
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if (sh==sh2) cycle
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@ -588,14 +587,14 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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enddo
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!$OMP END DO
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!$OMP CRITICAL (u0Hu0)
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do istate=1,N_st
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do i=1,n
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!$OMP ATOMIC
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v_0(i,istate) = v_0(i,istate) + vt(istate,i)
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!$OMP ATOMIC
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s_0(i,istate) = s_0(i,istate) + st(istate,i)
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enddo
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enddo
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!$OMP END CRITICAL (u0Hu0)
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deallocate(vt,st)
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!$OMP END PARALLEL
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