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eginer 2022-10-28 15:48:14 +02:00
parent 0b7fe4e184
commit 315f2582f6
1 changed files with 2 additions and 1 deletions
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src/tc_scf/tc_scf.irp.f
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@ -115,7 +115,8 @@ subroutine routine_scf()
!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. dsqrt(thresh_tcscf)) ) !do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. dsqrt(thresh_tcscf)) )
!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. thresh_tcscf) ) !do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. thresh_tcscf) )
do while( it .lt. n_it_tcscf_max .and. (rho_delta .gt. thresh_tcscf) ) !do while( it .lt. n_it_tcscf_max .and. (rho_delta .gt. thresh_tcscf) )
do while( it .lt. n_it_tcscf_max .and. (grad_non_hermit_right.gt. dsqrt(thresh_tcscf)) )
it += 1 it += 1
print*,'iteration = ', it print*,'iteration = ', it