From fe52c31c835a94f9d8a38b2f7a69d460ecc9a4c7 Mon Sep 17 00:00:00 2001 From: Johannes Gorges <58849467+gorges97@users.noreply.github.com> Date: Wed, 11 Sep 2024 17:11:28 +0200 Subject: [PATCH] Update src/hessian.F90 Co-authored-by: Marcel Mueller --- src/hessian.F90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/hessian.F90 b/src/hessian.F90 index ac76195d2..c95d2bbb7 100644 --- a/src/hessian.F90 +++ b/src/hessian.F90 @@ -742,7 +742,7 @@ subroutine rescale_freq(n3,htb,hess,hbias,freq,fc_tb,fc_bias,freq_scal) fc_bias(j) = mctc_dot(v,fc_tmp) if (abs(freq(j)) .gt. 1.0e-6_wp) then freq_scal(j) = sqrt( (fc_tb(j)+alp2) / ( (fc_tb(j)+alp2) + alp1*fc_bias(j) ) ) - if (fc_tb(j).lt.0.and.fc_bias(j).ne.0) then + if (fc_tb(j) .lt. 0.0_wp .and. fc_bias(j) .ne. 0.0_wp) then freq_scal(j) = -sqrt( (abs(fc_tb(j))+alp2) / ( (abs(fc_tb(j))+alp2) + alp1*fc_bias(j) ) ) end if else