-lmo prints now list of basic atoms

man/xtb.1.adoc

@@ -394,6 +394,9 @@ OUTPUT
 *lmocent.coord*::
    centers of the localized molecular orbitals
 
+*basicatoms*::
+   list of atoms with lone pair, pi, or deltpi localized molecular orbital
+
 *tmpxx*::
    number of recommended modes for mode following
 

src/local.f90

@@ -75,7 +75,7 @@ subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,r
    data lmostring/'sigma','LP   ','pi   ','delpi'/
    logical l1,l2,l3,flip
    integer LWORK,IWORK,LIWORK,INFO
-   integer :: iscreen,icoord,ilmoi,icent ! file handles
+   integer :: iscreen,icoord,ilmoi,icent, ibaseat ! file handles
 
    call timing(t0,w0)
    if(set%pr_local) then
@@ -276,7 +276,7 @@ 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')
-
+   if(set%pr_local) call open_file(ibaseat,'basicatoms','w') ! print list of basic atoms (with LP or pi LMO)
    allocate(tmpq(nat,n))
    tmpq(1:nat,1:n)=qmo(1:nat,1:n)
    maxlp=0
@@ -321,10 +321,18 @@ 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,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)
-
+      if (jdum.eq.2) then
+      write(ibaseat,*) imem(1) ! LP
+      end if
+      if (jdum.gt.2) then ! for pi we print both atoms out
+      write(ibaseat,*) imem(1)
+      write(ibaseat,*) imem(2)
+      end if
+      end if
       !        write + LP/pi as H for protonation search
       if(set%pr_local) then
          if(jdum.gt.1) then
@@ -495,8 +503,10 @@ 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)
+      call close_file(ibaseat)
+      end if
       deallocate(wbo)
 
 
@@ -557,7 +567,7 @@ subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,r
 
    if(set%pr_local) then
       write(*,*)'files:'
-      write(*,*)'coordprot.0/xtbscreen.xyz/xtblmoinfo/lmocent.coord'
+      write(*,*)'coordprot.0/xtbscreen.xyz/xtblmoinfo/basicatoms/lmocent.coord'
       write(*,*)'with protonation site input, xtbdock and'
       write(*,*)'LMO center info written'
       write(*,*)