[pull] main from grimme-lab:main

.xtbrc

@@ -1,107 +1,128 @@
-$cmd bin/xtb --define --copy --input .xtbrc test/coord
-$date 2019/02/21 at 18:42:07.355     
+$cmd xtb --define --copy --input .xtbrc ethanol.xyz
+$date 2025/02/05 at 20:43:07.480     
 $gfn
    method=2
    scc=true
    periodic=false
+   dispscale=1.0000000000000000
 $scc
    maxiterations=250
-   temp=300.0000000000000
-   broydamp=.4000000000000000
+   temp=300.00000000000000
+   broydamp=0.40000000000000000
 $opt
    optlevel=normal
    microcycle=20
    maxcycle=0
-   maxdispl=2.000000000000000
-   hlow=.2000000000000000E-01
-   s6=70.00000000000000
-   kstretch=.4000000000000000
-   kbend   =.1300000000000000
-   ktorsion=.7500000000000000E-02
+   maxdispl=1.0000000000000000
+   hlow=0.10000000000000000E-1
+   hessian=old
+   s6=20.000000000000000
+   kstretch=0.40000000000000000
+   kbend   =0.13000000000000000
+   ktorsion=0.75000000000000000E-2
+   koutofp =0.0000000000000000
+   kvdw    =0.0000000000000000
+   kes     =0.0000000000000000
+   rcut    =8.3666002653407556
    ts=0
    tsroot=0
    exact rf=false
+   average conv=false
 $thermo
-   temp=298.1500000000000
-   sthr=50.00000000000000
+   temp=298.15000000000000
+   sthr=50.000000000000000
+   imagthr=-20.000000000000000
+   scale=1.0000000000000000
 $md
-   temp=298.1500000000000
-   time=50.00000000000000
-   dump=100.00000000000000
+   temp=298.15000000000000
+   time=50.000000000000000
+   dump=50.000000000000000
    velo=0
    nvt=1
    skip=500
-   step=5.000000000000000
-   hmass=2
+   step=4.0000000000000000
+   hmass=4
    shake=2
-   sccacc=1.000000000000000
-$reactor
-   kpush=0.1
-   density=1
-   alp=0.5
-   max=200
+   sccacc=2.0000000000000000
+   forcewrrestart=0
 $siman
-   dump=1000.000000000000
+   dump=1000.0000000000000
    n=3
-   ewin=20.00000000000000
-   temp=1000.000000000000
+   ewin=20.000000000000000
+   temp=1000.0000000000000
    enan=0
    check=0
 $hess
-   sccacc=.3000000000000000
-   step=.5000000000000000E-02
+   sccacc=0.29999999999999999
+   step=0.50000000000000001E-2
+   scale=1.0000000000000000
 $modef
    n=31
-   step=1.000000000000000
-   updat=.2000000000000000
+   step=1.0000000000000000
+   updat=0.20000000000000000
    local=0
-   vthr=.000000000000000
+   vthr=0.0000000000000000
    prj=0
    mode=7
 $cube
-   step=.5000000000000000
-   pthr=.1000000000000000E-01
+   step=0.40000000000000000
+   pthr=0.50000000000000000E-1
 $symmetry
-   desy=.1000000000000000
-   maxat=500
+   desy=0.10000000000000000
+   maxat=200
 $embedding
    at=7
    es=true
 $write
-   geosum=false
    esp=false
    mos=false
    gbw=false
    tm mos=false
    tm basis=false
    lmo=false
    density=false
-   spin population=true 
+   spin population=false
    spin density=false
    fod=false
+   fod population=false
    wiberg=true
+   wbo fragments=false
    dipole=true
    charges=true
    mulliken=true
    orbital energies=true
-   geosum=false
+   inertia=true
    distances=true
    angles=false
    torsions=false
-   modef=true
+   final struct=true
+   geosum=true
+   stm=false
+   modef=false
+   gbsa=false
+   vib_normal_modes=false
+   hessian.out=false
+$external
 $path
-   nrun=1
-   npoint=25
-   anopt=10
-   kpush=0.003
-   kpull=-0.015
-   ppull=0.05
-   alp=1.2
+   nrun=3
+   npoint=50
+   anopt=3
+   kpush=0.50000000000000003E-1
+   kpull=-0.40000000000000001E-1
+   ppull=0.50000000000000003E-1
+   alp=0.69999999999999996
+$split
+   fragment: 1,1-9
 $wall
-   potential=logfermi
+   potential=polynomial
    alpha=30
-   beta=6.000000000000000
-   temp=300.0000000000000
-   autoscale=1.000000000000000
-   axisshift=3.500000000000000
+   beta=6.0000000000000000
+   temp=300.00000000000000
+   autoscale=1.0000000000000000
+   axisshift=3.5000000000000000
+$reactor
+   max=50
+   density=1.0000000000000000 # in kg/L
+   kpush=0.50000000000000003E-1
+   alp=0.69999999999999996
 $end

src/prog/main.F90

@@ -420,6 +420,8 @@ subroutine xtbMain(env, argParser)
       else
          call init_metadyn(mol%n, metaset%maxsave)
       end if
+      !> Initialize the atomic masses with the physical constants
+      atmass = atomic_mass(mol%at) * autoamu ! from splitparam.f90
       call load_rmsdbias(rmsdset, mol%n, mol%at, mol%xyz)
       ! ------------------------------------------------------------------------
       !> CONSTRAINTS & SCANS
@@ -428,7 +430,6 @@ subroutine xtbMain(env, argParser)
       ! ------------------------------------------------------------------------
       !> get some memory
       allocate (cn(mol%n), sat(mol%n), g(3, mol%n), source=0.0_wp)
-      atmass = atomic_mass(mol%at) * autoamu ! from splitparam.f90
       set%periodic = mol%npbc > 0
       if (mol%npbc == 0) then
          if (set%do_cma_trafo) then