Adds in input possible specification of the a_log parameter of the exponential...

Adds in input possible specification of the a_log parameter of the exponential mesh. Removes hard-coded a_log.

source/KKRnano/source/CalculationData_mod.F90

@@ -612,7 +612,7 @@ module CalculationData_mod
 
       call create(self%mesh_a(ila), irmd, ipand)
 
-      a_log_local = 0.025d0
+      a_log_local = params%a_log
       b_log_local = inter_mesh%xrn(1)*params%alat / (exp(a_log_local * ((irmd-irid) - 1)) - 1.d0)
 
       call initRadialMesh(self=self%mesh_a(ila), alat=params%alat, xrn=inter_mesh%xrn, &

source/KKRnano/source/datastructures/InputParamsNew.txt

@@ -120,3 +120,5 @@ i npan_eq 30
 i ncheb 10
 ### [NOCO] size of logarithmic panel
 d r_log 0.1D0
+### parameter a for exponential radial mesh
+d a_log 0.025D0

source/KKRnano/source/datastructures/InputParams_mod.F90

@@ -76,6 +76,7 @@ module InputParams_mod
     integer :: npan_eq
     integer :: ncheb
     double precision :: r_log
+    double precision :: a_log
     logical :: enable_quad_prec
   endtype ! InputParams
 
@@ -619,6 +620,15 @@ integer function getValues(filename, self) result(ierror)
     destroy_and_return
   endif
 
+  ierror = getValue(cr, "a_log", self%a_log , def=0.025D0)
+  if (ierror == use_default) then
+    write(*,*) "WARNING: Bad/no value given for a_log. Set a_log to 0.025D0"
+    ierror = 0 ! ok, no error
+  elseif (ierror /= 0) then
+    write(*,*) "Bad/no value given for a_log."
+    destroy_and_return
+  endif
+
   ierror = getValue(cr, "enable_quad_prec", self%enable_quad_prec , def=.false.)
   if (ierror == use_default) then
     write(*,*) "WARNING: Bad/no value given for enable_quad_prec. Set enable_quad_prec to .false."