diff --git a/src/hessian.F90 b/src/hessian.F90 index 54c44728a..c95d2bbb7 100644 --- a/src/hessian.F90 +++ b/src/hessian.F90 @@ -728,7 +728,7 @@ subroutine rescale_freq(n3,htb,hess,hbias,freq,fc_tb,fc_bias,freq_scal) real(wp), intent(out) :: freq_scal(n3) real(wp),allocatable :: v(:) real(wp),allocatable :: fc_tmp(:) - real(wp), parameter :: alp1=1.27_wp, alp2=1.5d-4 + real(wp), parameter :: alp1=1.27_wp, alp2=1.5e-4_wp integer, intent(in) :: n3 integer :: j @@ -740,9 +740,9 @@ subroutine rescale_freq(n3,htb,hess,hbias,freq,fc_tb,fc_bias,freq_scal) fc_tb(j) = mctc_dot(v,fc_tmp) call mctc_gemv(hbias,v,fc_tmp) fc_bias(j) = mctc_dot(v,fc_tmp) - if (abs(freq(j)).gt.1.0d-6) then + 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