diff --git a/src/filetools.F90 b/src/filetools.F90 index 8beaa361b..b2b07cbca 100644 --- a/src/filetools.F90 +++ b/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) diff --git a/src/header.f90 b/src/header.f90 index 6608f6f09..b8cec824f 100644 --- a/src/header.f90 +++ b/src/header.f90 @@ -16,8 +16,12 @@ ! along with xtb. If not, see . 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) diff --git a/src/local.f90 b/src/local.f90 index cd01be9da..3b81dbdaa 100644 --- a/src/local.f90 +++ b/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 ' 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) diff --git a/src/set_module.f90 b/src/set_module.f90 index d2f175e91..dcd8b4b94 100644 --- a/src/set_module.f90 +++ b/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 diff --git a/src/type/iohandler.f90 b/src/type/iohandler.f90 index dbf28d2df..40722989b 100644 --- a/src/type/iohandler.f90 +++ b/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