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@ -115,7 +115,8 @@ subroutine routine_scf()
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!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. dsqrt(thresh_tcscf)) )
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!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. dsqrt(thresh_tcscf)) )
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!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. thresh_tcscf) )
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!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. thresh_tcscf) )
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do while( it .lt. n_it_tcscf_max .and. (rho_delta .gt. thresh_tcscf) )
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!do while( it .lt. n_it_tcscf_max .and. (rho_delta .gt. thresh_tcscf) )
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do while( it .lt. n_it_tcscf_max .and. (grad_non_hermit_right.gt. dsqrt(thresh_tcscf)) )
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it += 1
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it += 1
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print*,'iteration = ', it
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print*,'iteration = ', it
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