Fix initialization when reading GFN-FF parameters (#220)

Fix setup of covalent radii when reading gfnff parameter file
grimme-lab · May 20, 2020 · 8440ffa · 8440ffa
1 parent 38d61b9
commit 8440ffa
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/src/gfnff/gfnff_param.f90 b/src/gfnff/gfnff_param.f90
@@ -502,6 +502,7 @@ end subroutine loadGFNFFAngewChem2020
 
    subroutine gfnff_read_param(iunit, param)
      use xtb_mctc_accuracy, only : wp 
+     use xtb_param_covalentRadD3, only : covalentRadD3
      implicit none
 !    Dummy
      integer,intent(in)  :: iunit
@@ -515,6 +516,7 @@ subroutine gfnff_read_param(iunit, param)
 
      param%en(:) = en
      param%rad(:) = rad
+     param%rcov(:) = covalentRadD3(1:86)
      param%metal(:) = metal
      param%group(:) = group
      param%normcn(:) = normcn