From 31cd4cea2afc43952c198403095be484f7822557 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Thu, 28 Oct 2021 16:51:01 +0200
Subject: [PATCH] Output the external magnetic field angles in degrees, not
radians.
---
source/KKRnano/source/bfield/bfield.f90 | 21 +++++++++++----------
1 file changed, 11 insertions(+), 10 deletions(-)
diff --git a/source/KKRnano/source/bfield/bfield.f90 b/source/KKRnano/source/bfield/bfield.f90
index e4d43f79f..24df00425 100644
--- a/source/KKRnano/source/bfield/bfield.f90
+++ b/source/KKRnano/source/bfield/bfield.f90
@@ -243,22 +243,15 @@ contains
strength(:) = 0.
end if
- theta(:) = theta(:) / 360.0d0 * 8.d0 * datan(1.d0)
- phi(:) = phi(:) / 360.0d0 * 8.d0 * datan(1.d0)
- do iatom = 1, number_of_atoms
- bfields(iatom)%bfield_ext(1) = strength(iatom) * sin(theta(iatom)) * cos(phi(iatom))
- bfields(iatom)%bfield_ext(2) = strength(iatom) * sin(theta(iatom)) * sin(phi(iatom))
- bfields(iatom)%bfield_ext(3) = strength(iatom) * cos(theta(iatom))
- end do
-
+ ! Output before converting to radians and to carthesian coordinates.
if (verbosity >= 3) then
! Write detailed information
write(*,'(79("#"))')
write(*,'(16X,A)') 'external non-collinear magnetic fields'
write(*,'(79("#"))')
- write(*,'(2X,A4,3(5X,A11,1X))') 'atom', ' theta ', ' phi ', 'bfield [Ry]'
+ write(*,'(2X,A4,4X,A10,6X,A8,6X,A11)') 'atom', 'theta [°]', 'phi [°]', 'bfield [Ry]'
do iatom = 1, number_of_atoms
- write(*,'(2X,I4,3(2X,E15.8))') iatom, theta(iatom), phi(iatom), strength(iatom)
+ write(*,'(2X,I4,2(2X,F12.8),2X,E15.8)') iatom, theta(iatom), phi(iatom), strength(iatom)
end do
write(*,'(79("#"))')
else if (verbosity >= 2) then
@@ -272,6 +265,14 @@ contains
else
! No output
end if
+
+ theta(:) = theta(:) / 360.0d0 * 8.d0 * datan(1.d0)
+ phi(:) = phi(:) / 360.0d0 * 8.d0 * datan(1.d0)
+ do iatom = 1, number_of_atoms
+ bfields(iatom)%bfield_ext(1) = strength(iatom) * sin(theta(iatom)) * cos(phi(iatom))
+ bfields(iatom)%bfield_ext(2) = strength(iatom) * sin(theta(iatom)) * sin(phi(iatom))
+ bfields(iatom)%bfield_ext(3) = strength(iatom) * cos(theta(iatom))
+ end do
end subroutine
--
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