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

@@ -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(:)