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Commit e8224b5

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Silviaandersx
Silvia
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Temporary fix for issue #90 (#91)
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qml/representations/facsf.f90

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@@ -371,8 +371,8 @@ subroutine fgenerate_acsf_and_gradients(coordinates, nuclear_charges, elements,
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allocate(radial_part(nbasis2))
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allocate(part(nbasis2))
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!$OMP PARALLEL DO PRIVATE(m,n,rij,invrij,radial_base,radial,radial_part,part) REDUCTION(+:rep,grad) &
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!$OMP SCHEDULE(dynamic)
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!!$OMP PARALLEL DO PRIVATE(m,n,rij,invrij,radial_base,radial,radial_part,part) REDUCTION(+:rep,grad) &
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!!$OMP SCHEDULE(dynamic)
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do i = 1, natoms
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! The element index of atom i
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m = element_types(i)
@@ -404,7 +404,7 @@ subroutine fgenerate_acsf_and_gradients(coordinates, nuclear_charges, elements,
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endif
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enddo
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enddo
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!$OMP END PARALLEL DO
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!!$OMP END PARALLEL DO
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deallocate(radial_base)
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deallocate(radial)

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