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global_width should be used
Signed-off-by: Igor S. Gerasimov <foxtranigor@gmail.com>
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src/prog/main.F90

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1159,7 +1159,7 @@ subroutine xtbMain(env, argParser)
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do i = 1, mol%n
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if (.not. fixset%is_fixed(i)) then
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do j = 1, 3
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mol%xyz(j, i) = mol%xyz(j, i) + normal_distribution(metaset%width, 0.0_wp)
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mol%xyz(j, i) = mol%xyz(j, i) + normal_distribution(metaset%global_width, 0.0_wp)
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end do
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end if
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end do

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