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minor modifs for complicated cases in tc_scf
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@ -314,7 +314,7 @@ subroutine non_hrmt_bieig(n, A, leigvec, reigvec, n_real_eigv, eigval)
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! write(*, '(1000(F16.10,X))') VL(:,i)
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! write(*, '(1000(F16.10,X))') VL(:,i)
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!enddo
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!enddo
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thr_diag = 1d-07
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thr_diag = 1d-06
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thr_norm = 1d+10
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thr_norm = 1d+10
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call check_EIGVEC(n, n, A, WR, VL, VR, thr_diag, thr_norm, .false.)
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call check_EIGVEC(n, n, A, WR, VL, VR, thr_diag, thr_norm, .false.)
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@ -335,19 +335,21 @@ subroutine non_hrmt_bieig(n, A, leigvec, reigvec, n_real_eigv, eigval)
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else
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else
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print*, 'Found an imaginary component to eigenvalue on i = ', i
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print*, 'Found an imaginary component to eigenvalue on i = ', i
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print*, 'Re(i) + Im(i)', WR(i), WI(i)
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print*, 'Re(i) + Im(i)', WR(i), WI(i)
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stop
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endif
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endif
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enddo
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enddo
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if(n_good.ne.n)then
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print*,'there are some imaginary eigenvalues '
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thr_diag = 1d-03
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n_good = n
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endif
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allocate(list_good(n_good), iorder(n_good))
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allocate(list_good(n_good), iorder(n_good))
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n_good = 0
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n_good = 0
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do i = 1, n
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do i = 1, n
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if( dabs(WI(i)).lt.thr ) then
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n_good += 1
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n_good += 1
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list_good(n_good) = i
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list_good(n_good) = i
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eigval(n_good) = WR(i)
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eigval(n_good) = WR(i)
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endif
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enddo
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enddo
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deallocate( WR, WI )
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deallocate( WR, WI )
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@ -92,7 +92,7 @@ default: 1.e-10
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type: Strictly_positive_int
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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doc: Maximum number of SCF iterations
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 500
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default: 100
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[selection_tc]
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[selection_tc]
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type: integer
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type: integer
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