writing pot file for npun=1

SRC/mod_pot_01y2.f

@@ -496,14 +496,17 @@ subroutine write_pot
  include "mpif.h"
  double precision :: vang(npun1,nangu),vangtot(npun1,nangu)
  integer :: ifile,ie,je,jr2,ir1,ir2,iang,iang_proc,ir,nnn,ierr
- double precision :: r1,r2
+ double precision :: r1,r2,ctet,angulo
 
  ifile=10
  do ie=1,nelec
  do je=ie,nelec
- if(idproc.eq.0)then
+ if(idproc.eq.0.and.npun1.gt.1)then
  write(name,"('potr1r2.e',i1,'.'i1)")ie,je
  open(ifile,file=name,status='unknown')
+ elseif(idproc.eq.0.and.npun1.eq.1)then
+ write(name,"('potr2gam.e',i1,'.'i1)")ie,je
+ open(ifile,file=name,status='unknown')
  endif
 
  do jr2=1,npun2
@@ -531,7 +534,7 @@ subroutine write_pot
  call MPI_REDUCE(vang,vangtot,nnn,MPI_REAL8,MPI_SUM
  & ,0,MPI_COMM_WORLD,ierr)
 
- if(idproc.eq.0)then
+ if(idproc.eq.0.and.npun1.gt.1)then
  do ir1=1,npun1,n1plot
  r1=rmis1+dble(ir1-1)*ah1
 ! if(r1.le.absr1)then
@@ -545,9 +548,28 @@ subroutine write_pot
 ! endif
  enddo
 
+ write(ifile,'()')
+ elseif(idproc.eq.0.and.npun1.eq.1)then
+ do ir1=1,npun1,n1plot
+ r1=rmis1+dble(ir1-1)*ah1
+! if(r1.le.absr1)then
+ do iang=1,nangu
+ if(dabs(vangtot(ir1,iang)).lt.1.d-90)then
+ vangtot(ir1,iang)=0.d0
+ endif
+ enddo
+ do iang=1,nangu,nangplot
+ ctet=cgamma(iang)
+ angulo=dacos(ctet)*180.d0/pi
+ write(ifile,'(500(1x,e15.7))')r2,angulo
+ & ,(vangtot(ir1,iang))
+ enddo
+! endif
+ enddo
+
  write(ifile,'()')
 
- endif ! idproc==0
+ endif ! idproc==0, npun1>1 or 1
 
 ! endif ! r2.le.r2abs
  enddo ! ir2