From 315f2582f6c25277f1b82bd6a68a945dbf925482 Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 28 Oct 2022 15:48:14 +0200 Subject: [PATCH] minor modifs --- src/tc_scf/tc_scf.irp.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/tc_scf/tc_scf.irp.f b/src/tc_scf/tc_scf.irp.f index 0e8dfc3b..bb382c7c 100644 --- a/src/tc_scf/tc_scf.irp.f +++ b/src/tc_scf/tc_scf.irp.f @@ -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. 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 print*,'iteration = ', it