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https://github.com/LCPQ/quantum_package
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OpenMP davidson
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@ -808,19 +808,6 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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enddo
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enddo
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enddo
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enddo
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endif
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endif
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! do k=1,n_doubles
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! lrow = doubles(k)
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! l_a = idx(k)
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! tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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! call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij)
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! call get_s2(tmp_det,tmp_det2,N_int,sij)
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! do l=1,N_st
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! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,l_a)
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! v_t(l,l_a) = v_t(l,l_a) + hij * u_t(l,k_a)
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! s_t(l,l_a) = s_t(l,l_a) + sij * u_t(l,k_a)
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! enddo
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! enddo
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enddo
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enddo
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@ -997,6 +984,7 @@ subroutine H_S2_u_0_nstates_bilinear_order(v_0,s_0,u_0,N_st,sze_8)
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enddo
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enddo
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!$OMP END CRITICAL
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!$OMP END CRITICAL
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!$OMP BARRIER
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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end
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end
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@ -198,7 +198,6 @@ BEGIN_TEMPLATE
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integer,intent(inout) :: iorder(isize)
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integer,intent(inout) :: iorder(isize)
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integer :: n
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integer :: n
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call sorted_$Xnumber(x,isize,n)
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call sorted_$Xnumber(x,isize,n)
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print *, isize, n, isize-n
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if ( isize-n < 1000) then
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if ( isize-n < 1000) then
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call insertion_$Xsort(x,iorder,isize)
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call insertion_$Xsort(x,iorder,isize)
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else
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else
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