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Change default value of ramp from 0.03 to 0.03/4 = 0.075 so that the behavior stays the same with the default 4 fs time step
Signed-off-by: Susi Lehtola <[email protected]>
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src/type/setvar.f90

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -242,7 +242,7 @@ module xtb_type_setvar
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real(wp),allocatable :: factor(:)
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real(wp) :: global_width = 1.0_wp
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real(wp),allocatable :: width(:)
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real(wp) :: ramp = 0.03_wp
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real(wp) :: ramp = 0.0075_wp
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integer :: nat = 0
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logical :: static = .true.
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integer, allocatable :: atoms(:)

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