Use width from metedyn for determining sigma of random dispalcement

Signed-off-by: Igor S. Gerasimov <[email protected]>

Author: foxtran

man/xcontrol.7.adoc

@@ -257,7 +257,7 @@ $metadyn (6.1 only)
 *scale factor*='int','real',...::
     scales the factor 'int' with 'real'
 *alp*='real'::
-    width of the Gaussian potential used in the rmsd criteria
+    width of the Gaussian potential used in the rmsd criteria or width of the Gaussian for random displacement for --metaopt
 *coord*='file'::
     external structures to initialize the rmsd criteria (xmol format required)
 *atoms*: 'list',...::

src/prog/main.F90

@@ -1159,7 +1159,7 @@ subroutine xtbMain(env, argParser)
             do i = 1, mol%n
                if (.not. fixset%is_fixed(i)) then
                   do j = 1, 3
-                     mol%xyz(j, i) = mol%xyz(j, i) + normal_distribution(0.1_wp, 0.0_wp)
+                     mol%xyz(j, i) = mol%xyz(j, i) + normal_distribution(metaset%width, 0.0_wp)
                   end do
                end if
             end do