-lmo prints now list of basic atoms (#831)

* changed formatting of -lmo calculation output for better parsing

Signed-off-by: gorges <58849467+gorges97@users.noreply.github.com>
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

---------

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: gorges <58849467+gorges97@users.noreply.github.com>
Co-authored-by: albert <92109627+Albkat@users.noreply.github.com>

src/filetools.F90

@@ -84,7 +84,6 @@ subroutine close_file(unit)
  use xtb_mctc_global, only : persistentEnv
  implicit none
  integer,intent(in) :: unit
- logical :: opened
 
  call persistentEnv%io%closeFile(unit)
 

src/header.f90

@@ -16,8 +16,12 @@
 ! along with xtb. If not, see <https://www.gnu.org/licenses/>.
 
 subroutine xtb_header(iunit)
-integer,intent(in) :: iunit
-write(iunit,'(a)') &
+
+ implicit none
+ integer,intent(in) :: iunit
+ !! I/O unit
+
+ write(iunit,'(a)') &
  !< < < < < < < < < < < < < < < < < < > > > > > > > > > > > > > > > > > >!
  " ----------------------------------------------------------- ",&
  " | ===================== | ",&
@@ -30,14 +34,20 @@ subroutine xtb_header(iunit)
  " ----------------------------------------------------------- ",""
  !< < < < < < < < < < < < < < < < < < > > > > > > > > > > > > > > > > > >!
  call xtb_version(iunit)
+
 end subroutine xtb_header
 
 subroutine xtb_version(iunit)
-integer,intent(in) :: iunit
-include 'xtb_version.fh'
-write(iunit,'(3x,"*",*(1x,a))') &
- & "xtb version", version, "compiled by", author, "on", date
-write(iunit,'(a)')
+
+ implicit none
+ integer,intent(in) :: iunit
+ !! I/O unit
+
+ include 'xtb_version.fh'
+ write(iunit,'(3x,"*",*(1x,a))') &
+ & "xtb version", version, "compiled by", author, "on", date
+ write(iunit,'(a)')
+
 end subroutine xtb_version
 
 subroutine disclamer(iunit)

src/local.f90

@@ -276,7 +276,6 @@ subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,r
  if(set%pr_local) write(*,*) 'lmo centers(Z=2) and atoms on file <lmocent.coord>'
  if(set%pr_local) write(*,*) 'LMO Fii/eV ncent charge center contributions...'
  if(set%pr_local) call open_file(iscreen,'xtbscreen.xyz','w')
-
  allocate(tmpq(nat,n))
  tmpq(1:nat,1:n)=qmo(1:nat,1:n)
  maxlp=0
@@ -321,10 +320,11 @@ subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,r
  call lmotype(nat,at,xyz,ecent(i,1),ecent(i,2),ecent(i,3), &
  & imem(1),imem(2),xcen(i),.true.,pithr,jdum)
  endif
- if(set%pr_local) write(*,'(i5,1x,a5,2f7.2,3f10.5,12(i5,a2,'':'',f6.2))') &
+ if(set%pr_local) then 
+ write(*,'(i5,1x,a5,2f7.2,3f10.5,12(i5,2x,a2,'':'',f6.2))') &
  & i,lmostring(jdum),autoev*f(i),xcen(i),ecent(i,1:3), &
  & (imem(j),toSymbol(at(imem(j))),qmo(j,i),j=1,idum)
-
+ end if
  ! write + LP/pi as H for protonation search
  if(set%pr_local) then
  if(jdum.gt.1) then
@@ -495,8 +495,9 @@ subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,r
  enddo
  new=k
 
- if(set%pr_local) call close_file(iscreen)
-
+ if(set%pr_local) then 
+ call close_file(iscreen)
+ end if
  deallocate(wbo)
 
 

src/set_module.f90

@@ -1089,6 +1089,7 @@ end subroutine set_cut
 
 
 !> charge initialization
+!> Priority: cml -> xcontrol -> .CHRG
 subroutine set_chrg(env,val)
 
  implicit none

src/type/iohandler.f90

@@ -108,7 +108,7 @@ elemental function initFileHandle(name, status, unit, open) result(self)
 
 end function initFileHandle
 
-
+!> check for namespace and, if present, add it accordingly to the file name
 subroutine getName(self, file, filename)
  class(TIOHandler), intent(inout) :: self
  character(len=*), intent(in) :: file