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Commit 8ef64b4a authored by Nicolas Essing's avatar Nicolas Essing
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Small bugfix regarding torque calculation.

Calculating torque and magnetic moment only inside the muffin tin
region, the point at the muffin tin radius was set to zero. This was
not consistent with the convention on this in the rest of the code
and introduced a (small) deviation from the desired result.
parent bfe8b97c
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......@@ -108,7 +108,7 @@ contains
call intcheb_cell(integrand,integrate_result,rpan_intervall,ipan_intervall,npan_tot,ncheb,irmd)
mag(ilm,i) = real(integrate_result * rfpi)
! Same for only the muffin tin: Set to zero outside, integrate again
integrand(imt:) = (0., 0.)
integrand(imt+1:) = (0., 0.)
call intcheb_cell(integrand(:),integrate_result,rpan_intervall,ipan_intervall,npan_tot,ncheb,irmd)
mag_mt(ilm,i) = real(integrate_result * rfpi)
end do
......@@ -135,7 +135,7 @@ contains
call intcheb_cell(integrand(:),integrate_result,rpan_intervall,ipan_intervall,npan_tot,ncheb,irmd)
torque(i) = torque(i) + real(integrate_result * rfpi) ! rfpi only contained in convoluted quantities
! Same for mt
integrand(imt:) = 0.
integrand(imt+1:) = 0.
call intcheb_cell(integrand(:),integrate_result,rpan_intervall,ipan_intervall,npan_tot,ncheb,irmd)
torque_mt(i) = torque_mt(i) + real(integrate_result * rfpi)
end do
......
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