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removed a floating point exception in routines_exc_sr_lda.irp.f

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Emmanuel Giner 2020-06-08 12:00:25 +02:00
parent 7648010331
commit 408257dbfd
1 changed files with 5 additions and 1 deletions
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src/dft_utils_func/routines_exc_sr_lda.irp.f
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@ -254,7 +254,11 @@ end
double precision derf double precision derf
eta=19.0d0 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 if(a .lt. 0.075d0) then
! expansion for small mu to avoid numerical problems ! expansion for small mu to avoid numerical problems