LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

removed a floating point exception in routines_exc_sr_lda.irp.f

Browse Source
This commit is contained in:
Emmanuel Giner 2020-06-08 12:00:25 +02:00
parent 7648010331
commit 408257dbfd
1 changed files with 5 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/dft_utils_func/routines_exc_sr_lda.irp.f
View File

@ -254,7 +254,11 @@ end
double precision derf
eta=19.0d0
fak=2.540118935556d0*dexp(-eta*a*a)
if(dabs(eta*a*a).lt.50.d0)then
fak=2.540118935556d0*dexp(-eta*a*a)
else
fak=0.d0
endif
if(a .lt. 0.075d0) then
! expansion for small mu to avoid numerical problems