iphoto=2 problem in grid bnd

SRC/AUXILIARy-CODES/distriwvp.f

@@ -337,7 +337,7 @@ program distriparawvp ! version v6 in progress
 
 **>> Main Loop in energy
 
- open(15,file='distriS2prod.elec',status='unknown')
+ open(15,file='distriS2prod.vib',status='unknown')
  ifile=36
  ivfile=15
  iii=ifile
@@ -479,8 +479,8 @@ program distriparawvp ! version v6 in progress
  S2no=S2no+S2pro(iv,j,ielec,iom)
  vibprod(iv)=vibprod(iv)+S2pro(iv,j,ielec,iom)
  rotprod(j)=rotprod(j)+S2pro(iv,j,ielec,iom)
- vibrot(j)=vibrot(j)+rotprod(j) 
-  enddo
+ vibrot(j)=vibrot(j)+rotprod(j)
+ enddo
  endif
 ! write(iii,'(1000(1x,e15.7))') e/(conve1*8065.5d0)
 ! & ,(rotprod(j)*photonorm,j=j00,j1) 

SRC/main_potini.f

@@ -96,7 +96,9 @@ program potini
 
  if(iphoto.gt.0.and.iphoto.le.2)then
  call pot2 ! to initialize global indexes
- call set_trans_dipole
+ if(iphoto.eq.1)then
+ call set_trans_dipole
+ endif
  elseif(iphoto.eq.3)then
  call pot2 ! to initialize global indexes
  call set_coupling ! for electronic predissociation

SRC/mod_baseYfunciones_01y2.f

@@ -377,7 +377,8 @@ subroutine radial_functions01_write
  endif
  if(idproc.eq.0)then
  write(23,'(100(1x,e15.7))')r*convl
- & ,((potmat(ie,je)/conve/ev2cm,ie=je,nelec),je=1,nelec) !,ielec
+ & , potmat(ielec,ielec)/conve/ev2cm
+! & ,((potmat(ie,je)/conve/ev2cm,ie=je,nelec),je=1,nelec) !,ielec
  endif
  enddo
  if(idproc.eq.0)close(23)

SRC/mod_photoini_01y2.f

@@ -287,17 +287,21 @@ subroutine dip_bnd
 
  xnorm=0.d0
  xnormOmgProc(:)=0.d0
+ xnormtot=0.d0
  do i=1,ntotproc(idproc)
  call indiproc(i,icanp,ielec,iom,iangp,ir,ir1,ir2)
  xnorm=xnorm+rpaq0(i)*rpaq0(i)
  xnormOmgProc(iom)=xnormOmgProc(iom)+rpaq0(i)*rpaq0(i)
  enddo
- write(6,*)' xnorm partial = ',xnorm
+ write(6,*)' dip_bnd: xnorm partial = ',xnorm,' in proc=',idproc
+ call MPI_BARRIER(MPI_COMM_WORLD, ierror)
+
 
  call MPI_REDUCE(xnorm,xnormtot,1,MPI_REAL8,MPI_SUM
  & ,0,MPI_COMM_WORLD,ierr)
  call MPI_BCAST(xnormtot,1,MPI_REAL8,0,MPI_COMM_WORLD,ierr)
 
+ write(6,*)' dip_bnd: xnorm total = ',xnormtot,' renormalizing'
  if(xnormtot.lt.1.d-15)then
  write(6,*)' norm of initial wvp too low= ',xnormtot
  call flush(6)
@@ -385,7 +389,7 @@ subroutine dip_bndgrid
  integer :: ivX,it,it0,indt,iloop,nnn
  real*8 :: rmis1bnd,rfin1bnd,rmis2bnd,rfin2bnd
  real*8 :: ah1bnd,ah2bnd,x123,xnorm,xnormtot,y123,ssign
- real*8 :: yyy,xxx,coef,coef2,xx,yy,xnormbnd
+ real*8 :: yyy,xxx,coef,coef2,xx,yy,xnormbnd,xnormbnd_tot
  integer :: nr1bnd,nr2bnd,iommaxbnd,nelecmaxbnd,nangumin
  & ,iomminbnd
 
@@ -523,26 +527,30 @@ subroutine dip_bndgrid
  write(6,*)' building initial wave packet for iphoto= ',iphoto
  call flush(6)
 
-  do i=1,ntotproc(idproc)
+ do i=1,ntotproc(idproc)
  call indiproc(i,icanp,ielec,iom,iangp,ir,ir1,ir2)
  iang=indangreal(iangp,idproc)
  if(ir1.le.nr1bnd.and.ir2.le.nr2bnd
- & .and.iang.le.nangubnd
- & .and.ielec.le.nelecmaxbnd)then
+ & .and.iang.le.nangubnd)then
+! & .and.ielec.le.nelecmax)then
+! & .and.ielec.le.nelecmaxbnd)then
  if(iphoto.eq.2)then
 
  if(iom.le.iommaxbnd)then
- xxx=bndvec(ir1,ir2,iang,iom,ielec)
- rpaq0(i)=bndvec(ir1,ir2,iang,iom,ielec)
- xnormbnd=xnormbnd+xxx*xxx
+ if(ielec.eq.ielecref)then
+ xxx=bndvec(ir1,ir2,iang,iom,1)
+ rpaq0(i)=rpaq0(i)+xxx
+ xnormbnd=xnormbnd+xxx*xxx
+ endif
  endif
  elseif(iphoto.eq.1)then
  do iomini=0,iommaxbnd
  iq=iom-iomini
  if(iabs(iq).le.1)then
  y123=dipol(ir,iang,ielec,iq)
  x123=factresj(iomini,iq,iom)
- xxx=bndvec(ir1,ir2,iang,iomini,ielec)
+! xxx=bndvec(ir1,ir2,iang,iomini,ielec)
+ xxx=bndvec(ir1,ir2,iang,iomini,1)
  rpaq0(i)=rpaq0(i)+xxx*y123*x123
  xnormbnd=xnormbnd+xxx*xxx
 
@@ -559,7 +567,13 @@ subroutine dip_bndgrid
  call MPI_BARRIER(MPI_COMM_WORLD, ierror)
 
  write(6,*)' In dip_bndgrid norm bound state= ',xnormbnd
+ & ,' in proc= ',idproc
+ nnn=1
+ call MPI_REDUCE(xnormbnd,xnormbnd_tot,nnn,MPI_REAL8,MPI_SUM
+ & ,0,MPI_COMM_WORLD,ierr)
+ call MPI_BCAST(xnormbnd_tot,nnn,MPI_REAL8,0,MPI_COMM_WORLD,ierr)
 
+ write(6,*)'dip_bndgrid total norm bound state= ',xnormbnd_tot
  deallocate(ielecbnd,iombnd
  & ,ir1bnd,ir2bnd,iangbnd)
  return

SRC/mod_pot_01y2.f

@@ -543,8 +543,8 @@ subroutine write_pot
  vangtot(ir1,iang)=0.d0
  endif
  enddo
- write(ifile,'(500(1x,e15.7))')r1,r2
- &  ,(vangtot(ir1,iang),iang=1,nangu,nangplot)
+ write(ifile,'(500(1x,e20.12))')r1,r2
+ & ,(vangtot(ir1,iang)/conve1/ev2cm,iang=1,nangu,nangplot)
 ! endif
  enddo
 
@@ -562,7 +562,7 @@ subroutine write_pot
  ctet=cgamma(iang)
  angulo=dacos(ctet)*180.d0/pi
  write(ifile,'(500(1x,e15.7))')r2,angulo
- & ,(vangtot(ir1,iang))
+ & ,(vangtot(ir1,iang)/conve1/ev2cm)
  enddo
 ! endif
  enddo

SRC/photo/cheby-spectra.f

@@ -27,7 +27,7 @@ program chebyspectra
 *energy grid in eV
 * parameter(Emin=-5.d0,Emax=5.d0,ne=100000,xkgam=0.000005)
 
-* kmax (maxinum number of Chebyshev iterations read
+* kmax (maximum number of Chebyshev iterations read
 * parameter(kmax=500000)
 * dimension auto(0:kmax)