From 23bab17549f74419a0aebe447d2758e85ff78bf9 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Thu, 28 Oct 2021 10:44:22 +0200
Subject: [PATCH] Remove unused variables from bfield_data.
The external field in spherical coordinates is only used for reading
the input file, there is no need to store it next to the same field
in cartheisan coordinates.
Also renamed external bfield from "bfield" to "bfield_ext".
---
source/KKRnano/source/bfield/bfield.f90 | 41 +++++++++++++------------
1 file changed, 21 insertions(+), 20 deletions(-)
diff --git a/source/KKRnano/source/bfield/bfield.f90 b/source/KKRnano/source/bfield/bfield.f90
index c4430a0e4..3dc12d5b5 100644
--- a/source/KKRnano/source/bfield/bfield.f90
+++ b/source/KKRnano/source/bfield/bfield.f90
@@ -29,13 +29,11 @@ module mod_bfield
!> Summary: A type storing information on magnetic fields for a single atom
!-------------------------------------------------------------------------------
type :: bfield_data
- double precision, dimension(3) :: bfield !! external magnetic field in cartesian coordinates
- double precision :: bfield_strength !! absolute value of the external magnetic field
+ double precision, dimension(3) :: bfield_ext !! external magnetic field in cartesian coordinates
double precision, dimension(3) :: bfield_constr !! constraining field in cartesian coordinates
- double precision :: theta !! polar angle of the magnetic field
- double precision :: phi !! azimuthal angle of the magnetic field
+ double precision, dimension(3) :: mag_torque !! Magnetic torque
+
double precision, dimension(:,:,:), allocatable :: thetallmat !! shapefun in the ll' expansion
- double precision, dimension(3) :: mag_torque !! Magnetic torque
end type
contains
@@ -173,11 +171,14 @@ contains
integer :: iatom, iostat
character(256) :: linebuffer
logical :: file_exists
+ double precision, dimension(:), allocatable :: phi, theta, strength
number_of_atoms = size(bfields)
inquire(file='bfield.dat', exist=file_exists)
-
+
+ allocate(phi(number_of_atoms), theta(number_of_atoms), strength(number_of_atoms))
+
if (file_exists) then
open(unit=57493215, file='bfield.dat', iostat=iostat)
@@ -190,7 +191,7 @@ contains
stop
end if
if (linebuffer(1:1) == '#') cycle ! input line commented out
- read(linebuffer, *, iostat=iostat) bfields(iatom)%theta, bfields(iatom)%phi, bfields(iatom)%bfield_strength
+ read(linebuffer, *, iostat=iostat) theta(iatom), phi(iatom), strength(iatom)
if (iostat /= 0) then
write(*,*) "Error parsing a line in bfield.dat"
stop
@@ -200,25 +201,25 @@ contains
close(57493215)
else
! No 'bfield.dat' given, use default 0
- do iatom = 1, number_of_atoms
- bfields(iatom)%theta = 0.
- bfields(iatom)%phi = 0.
- bfields(iatom)%bfield_strength = 0.
- end do
+ theta(:) = 0.
+ phi(:) = 0.
+ 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
+
write(*,*) ' ###############################################'
write(*,*) ' external non-collinear magnetic fields'
write(*,*) ' ###############################################'
write(*,*) ' iatom theta phi bfield (in Ry)'
do iatom = 1, number_of_atoms
- bfields(iatom)%theta = bfields(iatom)%theta / 360.0d0 * 8.d0 * datan(1.d0)
- bfields(iatom)%phi = bfields(iatom)%phi / 360.0d0 * 8.d0 * datan(1.d0)
- bfields(iatom)%bfield_strength = bfields(iatom)%bfield_strength ! / 235051.787 ! conversion from Tesla to Ry
- bfields(iatom)%bfield(1) = bfields(iatom)%bfield_strength*cos(bfields(iatom)%phi)*sin(bfields(iatom)%theta)
- bfields(iatom)%bfield(2) = bfields(iatom)%bfield_strength*sin(bfields(iatom)%phi)*sin(bfields(iatom)%theta)
- bfields(iatom)%bfield(3) = bfields(iatom)%bfield_strength*cos(bfields(iatom)%theta)
- write(*,'(2X,I4,3(E16.8))') iatom, bfields(iatom)%theta, bfields(iatom)%phi, bfields(iatom)%bfield_strength
+ write(*,'(2X,I4,3(E16.8))') iatom, theta(iatom), phi(iatom), strength(iatom)
end do
end subroutine read_bfield
@@ -261,7 +262,7 @@ contains
lmmax = size(bfield%thetallmat, 1) ! size(vnspll, 1) is 2*lmmax
irmd = size(vnspll, 3)
- combined_bfields(:) = bfield%bfield(:) ! start with external, is zero if unused
+ combined_bfields(:) = bfield%bfield_ext(:) ! start with external, is zero if unused
if (lbfield_constr) then
! Add constraint field
combined_bfields(:) = combined_bfields(:) + bfield%bfield_constr(:)
--
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