Major change of Chebyshev solver to improve stability and accuracy

source/KKRnano/source/ScatteringCalculation_mod.F90

@@ -267,7 +267,7 @@ implicit none
                                     noco%theta_noco(i1),noco%phi_noco(i1),1,  & !ipot=1 because potential has only one or two entries (spin polarized case)
                                     !dims%lly,        &    
                                     atomdata%potential%lmpot,atomdata%chebmesh_ptr%irmd_new, &
-                                    kkr(ila)%TmatN(:,:,ispin),params%soc)
+                                    kkr(ila)%TmatN(:,:,ispin),params%soc,params%enable_quad_prec)
                
                 call rotatematrix(kkr(ila)%TmatN(:,:,ispin),noco%theta_noco(i1),noco%phi_noco(i1),lmmaxd,0)
               else
@@ -537,7 +537,7 @@ implicit none
     enddo ! iorbit
 
     allocate(uTu_sum(lmmaxd_noco,lmmaxd_noco), uT(lmmaxd_noco,lmmaxd_noco))
-    ! No symmtetrization is performed in case of a NOCO calculation
+    ! No symmetrization is performed in case of a NOCO calculation
     if (korbit == 0) then ! NOCO
       !------------------------------------------------- SYMMETRISE TmatN
       uTu_sum(:,:) = TmatN(:,:) ! copy, since the 1st entry is the unity operation, start loop from 2

source/KKRnano/source/datastructures/InputParamsNew.txt

@@ -118,7 +118,7 @@ i npan_log 30
 i npan_eq 30
 ### [NOCO] number of Chebychev points in panel
 i ncheb 10
-### [NOCO] factor between interval lengthss in logarithmic panel
+### [NOCO] factor between interval lengths in logarithmic panel
 d r_fac 2.0D0
 ### [NOCO] size of logarithmic panel
 d r_log 0.1D0

source/KKRnano/source/datastructures/InputParams_mod.F90

@@ -77,6 +77,7 @@ module InputParams_mod
     integer :: ncheb
     double precision :: r_fac
     double precision :: r_log
+    logical :: enable_quad_prec
   endtype ! InputParams
 
 
@@ -628,6 +629,15 @@ integer function getValues(filename, self) result(ierror)
     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."
+    ierror = 0 ! ok, no error
+  elseif (ierror /= 0) then
+    write(*,*) "Bad/no value given for enable_quad_prec."
+    destroy_and_return
+  endif
+
   write(*,*) "Finished reading information from input.conf"
   destroy_and_return
 #undef destroy_and_return

source/KKRnano/source/wrappers_mod.F90

@@ -91,7 +91,7 @@ use Warnings_mod, only: launch_warning
                       theta_noco,phi_noco,angle_fixed,moment_x,moment_y,moment_z,&
                       1,  &  ! ipot=1
                       den,espv,rho2ns,r2nef, gmatn(:,:,:,1), muorb,  & ! just one spin component of gmatn needed
-                      atomdata%potential%lpot,lmaxd,mesh%irmd,chebmesh%irmd_new,iemxd, params%soc)
+                      atomdata%potential%lpot,lmaxd,mesh%irmd,chebmesh%irmd_new,iemxd, params%soc,params%enable_quad_prec)
  
        ! calculate correct orbital moment
        do ispin=1,nspind