Commit e0658aa7 authored by Matthias Redies's avatar Matthias Redies

initialized g_cutoff, value seems to be wrong

parent f577f90a
......@@ -130,7 +130,6 @@ CONTAINS
!
!hybrid
!
!hybrid%gcutm1 = input%rkmax - 0.5
ALLOCATE(hybrid%lcutwf(atoms%ntype))
ALLOCATE(hybrid%lcutm1(atoms%ntype))
ALLOCATE(hybrid%select1(4,atoms%ntype))
......@@ -141,8 +140,6 @@ CONTAINS
hybrid%select1(3,:) = 4
hybrid%select1(4,:) = 2
!hybrid%l_hybrid = l_hyb
!hybrid%gcutm1 = real(NINT(hybrid%gcutm1 * 10 ) / 10.)
hybrid%g_cutoff = round_to_deci(input%rkmax - 0.5,1)
END SUBROUTINE make_defaults
END MODULE m_make_defaults
......@@ -41,6 +41,7 @@ sysinfo.F90
check_arguments.F90
check_para.F90
xmlOutput.F90
round.f90
npy.f90
)
if (JUDFT_USE_MPI)
......
......@@ -13,5 +13,6 @@ MODULE m_juDFT
USE m_judft_info
USE m_judft_usage
use m_judft_para
use m_juDFT_round
use m_npy
END MODULE m_juDFT
module m_juDFT_round
contains
function round_to_deci(x, n) result(rounded_x)
!rounds to the n-th decimal point
implicit none
real, intent(in) :: x
integer, intent(in) :: n
real :: deci_shift, rounded_x
deci_shift = 10**n
rounded_x = real(NINT(x * deci_shift ) / deci_shift)
end function round_to_deci
end module m_juDFT_round
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