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separate allocation calls for debugging
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@ -879,10 +879,11 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
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itertot = 0
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itertot = 0
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if (state_following) then
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if (state_following) then
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allocate(overlap(N_st_diag*itermax, N_st_diag*itermax), &
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allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
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y_tmp(N_st_diag*itermax, N_st_diag*itermax))
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allocate(y_tmp(N_st_diag*itermax, N_st_diag*itermax))
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else
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else
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allocate(overlap(1,1),y_tmp(1,1)) ! avoid 'if' for deallocate
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allocate(overlap(1,1))
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allocate(y_tmp(1,1)) ! avoid 'if' for deallocate
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endif
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endif
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overlap = 0.d0
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overlap = 0.d0
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y_tmp = (0.d0,0.d0)
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y_tmp = (0.d0,0.d0)
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@ -1002,24 +1003,37 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
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call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
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call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
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call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
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call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
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else
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else
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allocate(W(sze,N_st_diag*itermax), S(sze,N_st_diag*itermax))
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!allocate(W(sze,N_st_diag*itermax), S(sze,N_st_diag*itermax))
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allocate(W(sze,N_st_diag*itermax))
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allocate(S(sze,N_st_diag*itermax))
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endif
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endif
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allocate( &
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!allocate( &
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! Large
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! ! Large
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U(sze,N_st_diag*itermax), &
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! U(sze,N_st_diag*itermax), &
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S_d(sze,N_st_diag), &
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! S_d(sze,N_st_diag), &
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! Small
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! ! Small
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h(N_st_diag*itermax,N_st_diag*itermax), &
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! h(N_st_diag*itermax,N_st_diag*itermax), &
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h_p(N_st_diag*itermax,N_st_diag*itermax), &
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! h_p(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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! y(N_st_diag*itermax,N_st_diag*itermax), &
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s_(N_st_diag*itermax,N_st_diag*itermax), &
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! s_(N_st_diag*itermax,N_st_diag*itermax), &
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s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
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! s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
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residual_norm(N_st_diag), &
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! residual_norm(N_st_diag), &
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s2(N_st_diag*itermax), &
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! s2(N_st_diag*itermax), &
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y_s(N_st_diag*itermax,N_st_diag*itermax), &
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! y_s(N_st_diag*itermax,N_st_diag*itermax), &
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lambda(N_st_diag*itermax))
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! lambda(N_st_diag*itermax))
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allocate(U(sze,N_st_diag*itermax))
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allocate(S_d(sze,N_st_diag))
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allocate(h(N_st_diag*itermax,N_st_diag*itermax))
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allocate(h_p(N_st_diag*itermax,N_st_diag*itermax))
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allocate(y(N_st_diag*itermax,N_st_diag*itermax))
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allocate(s_(N_st_diag*itermax,N_st_diag*itermax))
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allocate(s_tmp(N_st_diag*itermax,N_st_diag*itermax))
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allocate(residual_norm(N_st_diag))
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allocate(s2(N_st_diag*itermax))
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allocate(y_s(N_st_diag*itermax,N_st_diag*itermax))
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allocate(lambda(N_st_diag*itermax))
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h = (0.d0,0.d0)
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h = (0.d0,0.d0)
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U = (0.d0,0.d0)
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U = (0.d0,0.d0)
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