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mod_photoini_01y2.f
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mod_photoini_01y2.f
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module mod_photoini_01y2
!
! generation of photo initiated process
! iphoto=1 ----> rpaq0= <Jtot | d . d | Psi^Jtotini_nvbound >
! iphoto=2 ----> rpaq0= Psi^Jtotini_nvbound
! iphoto=3 ----> rpaq0= Velec Psi^Jtotini_nvbound
!
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_Hphi_01y2
implicit none
save
integer :: Jtotini,iparini,nvbound,nprocbnd,maxbnddim
integer :: ifileauto,igridbnd
real*8, allocatable :: dipol(:,:,:,:)
real*8, allocatable :: coupling(:,:,:)
real*8 :: energy_ini_eV,xnorm_ini
real*8,allocatable :: factresj(:,:,:)
contains
********************************************
* functions of mod_photoini_01y2.f *
********************************************
!=======================================================
!--------------------------------------------------
subroutine set_trans_dipole
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
implicit none
include "mpif.h"
integer :: iang_proc,iang,ir,ir1,ir2,ielec,iq,ierror
real*8 :: r1,r2,cgam
real*8 :: rpeq,Rg,ctet,X1,gam,X2,calpha
real*8 :: dx(nelecmax),dy(nelecmax),dz(nelecmax)
real*8 :: dip(-1:1,nelecmax)
write(6,*)
write(6,*)' --------------------------------'
write(6,*)' Setting transition dipole moment '
write(6,*)' --------------------------------'
write(6,*)
call flush(6)
call setdipini
do iang_proc=1,nanguprocdim
iang=indangreal(iang_proc,idproc)
write(name,'("dip/dip.",i3.3,".dat")')iang
write(6,*)' in set_trans_dipole ',idproc,iang_proc,iang,name
open(10,file=name,status='new')
do ir=1,npunreal(iang)
ir1=indr1(ir,iang)
ir2=indr2(ir,iang)
r1=rmis1+dble(ir1-1)*ah1
r2=rmis2+dble(ir2-1)*ah2
cgam=cgamma(iang)
rpeq=r1/convl ! to call pot in a.u.
Rg=r2/convl
ctet=cgamma(iang)
X1=rpeq
gam=xm1/(xm0+xm1)
X2=Rg*Rg+gam*gam*rpeq*rpeq+2.d0*gam*Rg*rpeq*ctet
X2=dsqrt(X2)
calpha=(Rg*ctet+gam*rpeq)/X2
if(dabs(calpha).gt.1.d0)then
calpha=calpha/dabs(calpha)
endif
call dipele(rpeq,Rg,cgam,dx,dy,dz,nelecmax,nelecmax)
do ielec=1,nelecmax
if(dabs(dx(ielec)).gt.1.d-10
& .or.dabs(dz(ielec)).gt.1.d-10)then
dip(0,ielec)=dz(ielec)
dip(1,ielec)=-dx(ielec)/dsqrt(2.d0)
dip(-1,ielec)=dx(ielec)/dsqrt(2.d0)
elseif(dabs(dy(ielec)).gt.1.d-10)then
dip(0,ielec)=0.d0
dip(1,ielec)=dy(ielec)/dsqrt(2.d0)
dip(-1,ielec)=dy(ielec)/dsqrt(2.d0)
else
dip(0,ielec)=0.d0
dip(1,ielec)=0.d0
dip(-1,ielec)=0.d0
endif
enddo
write(10,*)ir1,ir2
& ,((dip(iq,ielec),ielec=1,nelecmax),iq=-1,1)
enddo ! ir
close(10)
enddo ! iang_proc
write(6,*)' transition electric dipole files written'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
write(6,*)ierror
return
end subroutine set_trans_dipole
!--------------------------------------------------
subroutine read_trans_dipole
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_Hphi_01y2
implicit none
include "mpif.h"
integer :: ierror
integer :: iang_proc,iang,ir,ir1,ir2,ielec,iq,nsend
real*8 :: r1,r2,cgam,xxx
allocate(dipol(npuntot,nangu,nelecmax,-1:1)
& , stat=ierror)
norealproc_mem=norealproc_mem
& +npuntot*nangu*nelecmax*3
write(6,*)'norealproc_mem= ',norealproc_mem
write(6,*)'nointegerproc_mem= ',nointegerproc_mem
call flush(6)
write(6,*)
write(6,*)' --------------------------------'
write(6,*)' Reading transition dipole moment '
do iang=1,nangu
write(name,'("../dip/dip.",i3.3,".dat")')iang
open(10,file=name,status='old')
do ir=1,npunreal(iang)
ir1=indr1(ir,iang)
ir2=indr2(ir,iang)
read(10,*)ir1,ir2
& ,((dipol(ir,iang,ielec,iq),ielec=1,nelecmax),iq=-1,1)
enddo ! ir
close(10)
enddo ! iang
write(6,*)
write(6,*)' transition dipole moment READ '
write(6,*)' --------------------------------'
write(6,*)
return
end subroutine read_trans_dipole
!--------------------------------------------------
subroutine dip_bnd
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_Hphi_01y2
implicit none
include "mpif.h"
character*50 :: filegrid,filebnd
real*8, allocatable :: xnormOmg(:),xnormOmgProc(:)
integer :: ierror,j2,ifail,iom,ijk,iomini,iq,i,it
integer :: icanp,ielec,iangp,ir,ir1,ir2,ierr,nnn,it0,indt,iloop
real *8 :: ssign,yyy,coef,coef2,xxx,xnorm,xnormtot,xx,yy
*********************************************************
namelist /inputbnd/Jtotini,iparini,nvbound,nprocbnd,maxbnddim
& ,igridbnd
igridbnd=1
write(6,'(40("="),/,10x,"dip_bndgrid",/,40("="))')
write(6,*)
write(6,*)' grid and basis data'
write(6,*)' -------------------'
open(10,file='input.dat',status='old')
read(10,nml = inputbnd)
write(6,nml = inputbnd)
call flush(6)
close(10)
allocate(factresj(0:Jtotini,-1:1,iommin:iommax)
& ,xnormOmg(iommin:iommax),xnormOmgProc(iommin:iommax)
& , stat=ierror)
**>> tresj factor
write(6,*)
write(6,*)' ** Initial wavepacket **'
if(iphoto.eq.1)then
write(6,*)' Phi^J_v(t=0)=< JM | d . e | Psi^Jini_v >'
write(6,*)' considering linearly polarized light p=0 '
write(6,*)' F_{MM_i} included later in treating spectrum'
write(6,*)' in program cheby spectra'
write(6,'(/,10x,"3j coeff. for transition operator",/)')
write(6,'(10x,"iom_i",7x,"q",7x,"iom",/)')
factresj(:,:,:)=0.d0
j2=1
ifail=0
do iom=iommin,iommax
ijk=0
call factorial
if(iparini*((-1.d0)**(Jtotini)).lt.0.d0)ijk=1
do iomini=ijk,Jtotini
do iq=-1,1
ssign=(-1.d0)**dble(iom+iq)
yyy=1.d0
if(iom.eq.0)yyy=yyy/dsqrt(2.d0)
if(iomini.eq.0)yyy=yyy/dsqrt(2.d0)
if(iparity*iparini.ge.0)yyy=0.d0
call tresj(Jtotini,j2,Jtot,iomini,iq,-iom,coef)
call tresj(Jtotini,j2,Jtot,-iomini,iq,-iom,coef2)
xxx=coef+coef2*dble(iparini*((-1)**Jtotini))
factresj(iomini,iq,iom)=ssign*yyy*xxx
if(dabs(factresj(iomini,iq,iom)).gt.1.d-10)ifail=ifail+1
write(6,*)iomini,iq,iom,factresj(iomini,iq,iom),ssign,yyy,xxx
enddo
enddo
enddo
call flush(6)
if(ifail.eq.0)then
write(6,*)' Forbidden transition for iphoto=1 '
write(6,*)' Check rotational quantum numbers'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
elseif(iphoto.eq.2)then
write(6,*)' Phi^J_v(t=0)= Psi^Jini_v >'
if(Jtot.ne.Jtotini.or.iparity.ne.iparini)then
write(6,*)' Forbidden transition for iphoto=2'
write(6,*)' jtot, iparity should be Jtotini,iparini'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
elseif(iphoto.eq.3)then
write(6,*)' Phi^J_v(t=0)= V_elec Psi^Jini_v >'
if(Jtot.ne.Jtotini.or.iparity.ne.iparini)then
write(6,*)' Forbidden transition for iphoto=2'
write(6,*)' jtot, iparity should be Jtotini,iparini'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
elseif(iphoto.gt.3)then
write(6,*)' iphoto =',iphoto,' is out of range!'
write(6,*)' Change it to 0,1 or 2'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif ! iphoto=1
write(6,*)' J, ipar= ',Jtot,iparity
write(6,*)' Jini,iparini= ',Jtotini,iparini
write(6,*)' v= ',nvbound
write(6,*)' '
if(iphoto.eq.1.or.iphoto.eq.2)then
if(igridbnd.eq.1)then
call dip_bndgrid
else
call dip_bndbase
endif
elseif(iphoto.eq.3)then
if(igridbnd.eq.1)then
call read_coupling
call coup_bndgrid
else
write(6,*)' for iphoto=3, igridbnd must be 1'
call flush(6)
stop
endif
endif
**> checking norm
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,*)' 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)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
xnorm_ini=xnormtot
do i=1,ntotproc(idproc)
rpaq0(i)=rpaq0(i)/dsqrt(xnormtot)
enddo
write(6,*)
if(iphoto.eq.1)then
write(6,*)' iv= ',nvbound,' |d.e Psi|^2= ',xnormtot
write(6,*)' renormalizing...'
else
write(6,*)' iv= ',nvbound,' | Psi|^2= ',xnormtot
endif
nnn=iommax-iommin+1
call MPI_REDUCE(xnormOmgproc,xnormOmg,nnn,MPI_REAL8,MPI_SUM
& ,0,MPI_COMM_WORLD,ierr)
call MPI_BCAST(xnormOmg,nnn,MPI_REAL8,0,MPI_COMM_WORLD,ierr)
do iom=iommin,iommax
write(6,*)' Omg= ',iom,' Prob= ',xnormOmg(iom)/xnormtot
enddo
write(6,*)
call flush(6)
! preparing autocorrelation file
ifileauto=11
write(name,'("auto.v",i2.2,".j",i2.2,".J",i3.3)')nvref,jref,Jtot
it0=0
indt=0
iloop=0
open(3,file='cont.data',status='old',err=1)
read(3,*)it0,indt,iloop
close(3)
1 continue
if(idproc.eq.0)then
if(it0.eq.0)then
open(ifileauto,file=name,status='new')
write(ifileauto,'(4(1x,d20.12))')xnorm_ini,energy_ini_eV
& ,emindlt,delta2
c write(ifileauto,*)0,1.d0
call flush(ifileauto)
else
open(ifileauto,file=name,status='old')
read(ifileauto,*)xx
do it=1,it0
read(ifileauto,*)xx,yy
enddo
endif
endif
! deallocate auxiliar matrices
deallocate(factresj,xnormOmg,xnormOmgProc)
return
end subroutine dip_bnd
!--------------------------------------------------
!--------------------------------------------------
subroutine dip_bndgrid
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_Hphi_01y2
implicit none
include "mpif.h"
character*50 :: filegrid,filebnd
integer, allocatable:: ielecbnd(:),iombnd(:)
& ,ir1bnd(:),ir2bnd(:),iangbnd(:)
real*8,allocatable :: bndvec(:,:,:,:,:)
integer :: ielecbndmin,iombndmin,ibnd,ijk,iiicanp,iii
integer :: iiir,iangp,ierror,i,iang,icanp,ielec,ierr
integer :: iprocbnd,nbnddim,npun1bnd,npun2bnd,incbnd
integer :: iom,iomini,iq,ir,ir1,ir2,nangubnd,j2,ifail
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,xnormbnd_tot
integer :: nr1bnd,nr2bnd,iommaxbnd,nelecmaxbnd,nangumin
& ,iomminbnd
allocate(ielecbnd(maxbnddim),iombnd(maxbnddim)
& ,ir1bnd(maxbnddim),ir2bnd(maxbnddim),iangbnd(maxbnddim)
& , stat=ierror)
* reading bnd
write(6,*)' reading bound nvbound= ',nvbound
& ,' state from ',nprocbnd
& ,' files in bnd dir'
write(6,*)' calculated with boundlanz-madwave.f '
write(6,*)' in the same grid!!!!!'
write(6,*)' '
xnormbnd=0.d0
**>> reading grid of bnd calculation for Jtotini
* to adapt it to the dissociation dynamics with Jtot and nelecmax
do iprocbnd=0,nprocbnd-1
if(iparini.eq.1)then
write(filebnd
& ,'("../bndJ",i2.2,"p/bnd.iv",i3.3,".ip",i3.3)')
& Jtotini,nvbound,iprocbnd
write(filegrid,'("../bndJ",i2.2,"p/grid.ip",i3.3)')
& Jtotini,iprocbnd
elseif(iparini.eq.-1)then
write(filebnd
& ,'("../bndJ",i2.2,"m/bnd.iv",i3.3,".ip",i3.3)')
& Jtotini,nvbound,iprocbnd
write(filegrid,'("../bndJ",i2.2,"m/grid.ip",i3.3)')
& Jtotini,iprocbnd
else
write(6,*)' no good iparini =',iparini
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
open(111,file=filegrid,status='old')
open(110,file=filebnd,status='old')
read(110,*)ivX,energy_ini_eV
read(111,*)nbnddim
write(6,*)' Reading ',nbnddim,' values in ',filebnd
& ,' & ',filegrid
call flush(6)
if(nbnddim.gt.maxbnddim)then
write(6,*)' nbnddim= ',nbnddim,' > maxbnddim= ',maxbnddim
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
read(111,*)rmis1bnd,rfin1bnd,npun1bnd
ah1bnd=(rfin1bnd-rmis1bnd)/dble(npun1bnd-1)
if(dabs(rmis1-rmis1bnd).gt.1.d-4
& .or.dabs(ah1-ah1bnd).gt.1.d-4)then
write(6,*)' grid in r1 for bnd non equal '
write(6,*)' rmis1bnd,ah1bnd= '
& ,rmis1bnd,ah1bnd
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
read(111,*)rmis2bnd,rfin2bnd,npun2bnd
ah2bnd=(rfin2bnd-rmis2bnd)/dble(npun2bnd-1)
if(dabs(rmis2-rmis2bnd).gt.1.d-4
& .or.dabs(ah2-ah2bnd).gt.1.d-4)then
write(6,*)' grid in r2 for bnd non equal '
write(6,*)' rmis2bnd,ah2bnd= '
& ,rmis2bnd,ah2bnd
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
read(111,*)nangubnd,incbnd
if(nangu.ne.nangubnd.or.inc.ne.incbnd)then
write(6,*)' grig in angle for bnd non equal '
write(6,*)' nangubnd,incbnd= ',nangubnd,incbnd
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
if(nbnddim.gt.maxbnddim)then
write(6,*)' nbnddim= ',nbnddim,' > maxbnddim= ',maxbnddim
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
c-----> end checking grids
nr1bnd=0
nr2bnd=0
nangumin=0
nangubnd=0
iommaxbnd=0
iomminbnd=0
nelecmaxbnd=0
do ibnd=1,nbnddim
read(111,*)iii,iiicanp,ielecbnd(ibnd),iombnd(ibnd),iangp
& ,iiir,ir1bnd(ibnd),ir2bnd(ibnd),iangbnd(ibnd)
if(ir1bnd(ibnd).gt. nr1bnd) nr1bnd=ir1bnd(ibnd)
if(ir2bnd(ibnd).gt. nr2bnd) nr2bnd=ir2bnd(ibnd)
if(iangbnd(ibnd).gt. nangubnd) nangubnd=iangbnd(ibnd)
if(iangbnd(ibnd).lt. nangumin) nangumin=iangbnd(ibnd)
if(iombnd(ibnd).gt.iommaxbnd)iommaxbnd=iombnd(ibnd)
if(iombnd(ibnd).lt.iomminbnd)iomminbnd=iombnd(ibnd)
if(ielecbnd(ibnd).gt.nelecmaxbnd)then
nelecmaxbnd=ielecbnd(ibnd)
endif
enddo
if(iangbnd(ibnd).gt. nangubnd) nangubnd=iangbnd(ibnd)
allocate(bndvec(nr1bnd,nr2bnd,nangumin:nangubnd
& ,iomminbnd:iommaxbnd,nelecmaxbnd)
& , stat=ierror)
bndvec(:,:,:,:,:)=0.d0
do ibnd=1,nbnddim
read(110,*)bndvec(ir1bnd(ibnd),ir2bnd(ibnd),iangbnd(ibnd)
& ,iombnd(ibnd),ielecbnd(ibnd))
enddo
close(110)
close(111)
write(6,*)' building initial wave packet for iphoto= ',iphoto
call flush(6)
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)then
! & .and.ielec.le.nelecmax)then
! & .and.ielec.le.nelecmaxbnd)then
if(iphoto.eq.2)then
if(iom.le.iommaxbnd)then
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,1)
rpaq0(i)=rpaq0(i)+xxx*y123*x123
xnormbnd=xnormbnd+xxx*xxx
endif
enddo
endif
endif ! ir1,ir2,ielec
enddo ! i
deallocate(bndvec)
enddo ! iprocbnd
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
end subroutine dip_bndgrid
!--------------------------------------------------
!--------------------------------------------------
subroutine dip_bndbase
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_Hphi_01y2
implicit none
include "mpif.h"
character*40 :: frpini,fRgini,fcoef
real*8, allocatable :: cdis(:,:),x(:),f(:,:)
real*8, allocatable :: fdis(:,:),fr(:,:),frpdis(:,:),frp(:,:)
real*8, allocatable :: faux(:,:),gaux(:,:),haux(:,:)
real*8, allocatable :: hauxtot(:,:),Yjomgini(:,:,:),Psini(:,:,:)
integer,allocatable :: jd(:),ld(:),nv1(:),nv2(:)
integer :: ifile,nuno,npunlie1,nv1ini,nv1max
integer :: npunlie2,nv2ini,nv2max,nbaslie,nnn,nntot,jjd
integer :: j0ini,lmax,iang,iom,i,ir,iv2,iv1,ir2,ibas,nbnd,ir1
real*8 :: energy_ini_cm,sum,popomg(0:Jtotini),y,xnorm,xang,xxx
real*8 :: pop,fctr,y123,xx,yy,xnormtot,r1,r2
integer :: iq,ierror,j,icanp,ielec,iangp,ican,iomini
ifile=111
nbnd=nvbound
write(6,*)
write(6,*)' ** Initial bound state **'
write(6,*)' Phi(t=0)= d . e Psi^Jini'
write(6,*)' Jini= ',Jtotini,' parity=',iparini
write(6,*)' v= ',nvbound
write(6,*)' bound state in basis with bndele program'
write(6,*)
* Numerical radial function in rp
write(6,*)' reading r functions for the wvp grid'
call flush(6)
frpini='../bndele/rpwf1'
write(6,"(/,5x,'Openining ifile= ',i3,' file: ',a40)")ifile
& ,frpini
open(ifile,file=frpini,status='old')
read(ifile,*)npunlie1,nuno,nv1ini,nv1max
close(ifile)
open(ifile,file=frpini,status='old')
allocate(x(npunlie1),f(npunlie1,2)
& ,frpdis(npunlie1,nv1ini:nv1max),frp(npun1,nv1ini:nv1max)
& , stat=ierror)
call rfunread(ifile,npunlie1,nv1ini,nv1max,frpdis,nuno,
& frp,npun1,rmis1,ah1,f,x)
close(ifile)
deallocate(x,f)
* Numerical radial function in Rg
write(6,*)' reading R functions for the wvp grid'
call flush(6)
fRgini='../bndele/Rgwf1'
write(6,"(/,5x,'Openining ifile= ',i3,' file: ',a40)")ifile
& ,fRgini
open(ifile,file=fRgini,status='old')
read(ifile,*)npunlie2,nuno,nv2ini,nv2max
close(ifile)
open(ifile,file=fRgini,status='old')
allocate(x(npunlie2),f(npunlie2,2)
& ,fdis(npunlie2,nv2ini:nv2max),fr(npun2,nv2ini:nv2max)
& , stat=ierror)
call rfunread(ifile,npunlie2,nv2ini,nv2max,fdis,nuno,
& fr,npun2,rmis2,ah2,f,x)
close(ifile)
* Coefficient and basis set of the initial state
if(iparini.gt.0)then
write(fcoef,'("../bndele/Xlie.J",i2.2,".p.j0")')Jtotini
else
write(fcoef,'("../bndele/Xlie.J",i2.2,".m.j0")')Jtotini
endif
write(6,*)' Reading coefficients in file= ',fcoef
call flush(6)
open(ifile,file=fcoef,status='old')
read(ifile,*)nnn
read(ifile,*)nnn,nbaslie
close(ifile)
allocate(cdis(nbaslie,nvbound:nvbound)
& ,jd(nbaslie),ld(nbaslie),nv1(nbaslie),nv2(nbaslie)
& ,faux(nv1ini:nv1max,nv2ini:nv2max),gaux(nv1ini:nv1max,npun2)
& ,haux(npun1,npun2), hauxtot(npun1,npun2)
& , stat=ierror)
nntot=nbaslie
open(ifile,file=fcoef,status='old')
write(6,*)ifile,nvbound,nvbound,nbaslie,nbaslie
call flush(6)
call coefread(ifile,nvbound,nvbound,nbaslie,nbaslie
& ,cdis,jd,ld,nv1,nv2,energy_ini_cm)
close(ifile)
energy_ini_eV=energy_ini_cm/8065.5d0
if(nv1(nntot).gt.nv1max.or.nv2(nntot).gt.nv2max)then
write(6,*)' ** Attention in BNDCPL **'
write(6,*)' v1= ',nv1(nntot),' while nv1max= ',nv1max
write(6,*)' v2= ',nv2(nntot),' while nv2max= ',nv2max
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
if(jd(nntot).gt.nangu2-1.and.nangu.gt.1)then
write(6,*)' ** Attention in BNDCPL **'
write(6,*)' jd= ',jd(nntot),' while nangu2-1= ',nangu2-1
call flush(6)
c stop
endif
write(6,*)
write(6,*)' Omega distribution'
write(6,*)'-----------------------'
do iom=0,Jtotini
popomg(iom)=0.d0
enddo
sum=0.d0
do i=1,nntot
sum=sum+cdis(i,nbnd)*cdis(i,nbnd)
popomg(ld(i))=popomg(ld(i))+cdis(i,nbnd)*cdis(i,nbnd)
enddo
do iom=0,Jtotini
if(idproc.eq.0)write(6,*)iom,popomg(iom)
enddo
write(6,*)' sum coef**2 = ',sum
j0ini=jd(1)
***> building Spherical harmonics for Jtotini
allocate(Yjomgini(nangu,0:nangu*inc,0:jtotini)
& ,Psini(npuntot,nangu,0:Jtotini)
& , stat=ierror)
write(6,*)' in bndbase jmax= ',jmax
Psini(:,:,:)=0.d0
do iom=0,Jtotini
lmax=max0(jd(nntot),jmax)
lmax=min0(lmax,ndim)
do iang=1,nangu
y=cgamma(iang)
call nplegm(pm,lmax,iom,y,ndim)
do j=0,lmax
Yjomgini(iang,j,iom)=pm(j)*dsqrt(wreal(iang))
enddo
enddo
enddo
***> building the initial state wavefunction
write(6,*)' building Psi ini '
call flush(6)
* initialization
xnorm=0.d0
steptot=ah1*ah2
Psini(:,:,:)=0.d0
do iom=0,Jtotini
do iang=1,nangu
faux(:,:)=0.d0
gaux(:,:)=0.d0
* step 1: angular part
do ibas=1,nntot
if(jd(ibas).le.lmax.and.iom.eq.ld(ibas))then
iv1=nv1(ibas)
iv2=nv2(ibas)
jjd=jd(ibas)
xang=Yjomgini(iang,jjd,iom)*cdis(ibas,nbnd)
faux(iv1,iv2)=faux(iv1,iv2)+xang
endif
enddo
* step 2: R2 part
do iv2=nv2ini,nv2max
do ir2=1,npun2
xxx=fR(ir2,iv2)
do iv1=nv1ini,nv1max
gaux(iv1,ir2)= gaux(iv1,ir2)
& + faux(iv1,iv2)*xxx
enddo
enddo
enddo
* step 3: R1 part and norm
do ir=1,npunreal(iang)
ir1=indr1(ir,iang)
ir2=indr2(ir,iang)
do iv1=nv1ini,nv1max
xxx=frp(ir1,iv1)
Psini(ir,iang,iom)=Psini(ir,iang,iom)
& + gaux(iv1,ir2)*xxx
enddo
xnorm=xnorm+Psini(ir,iang,iom)**2
enddo
enddo
enddo
write(6,*)' en building Psi ini'
call flush(6)
write(6,*)' Omega dist. in initial state recons.'
do iom=0,Jtotini
pop=0.d0
do iang=1,nangu
do ir=1,npunreal(iang)
pop=pop+ Psini(ir,iang,iom)**2
enddo
enddo
write(6,*)iom,pop*steptot
enddo
write(6,*)' j dist. in Psini'
c xnorm=0.d0
do jjd=jini,jd(nntot)
pop=0.d0
haux(:,:)=0.d0
do iom=0,Jtotini
do iang=1,nangu
do ir=1,npunreal(iang)
ir1=indr1(ir,iang)
ir2=indr2(ir,iang)
xx=Psini(ir,iang,iom)*Yjomgini(iang,jjd,iom)
haux(ir1,ir2)=haux(ir1,ir2)+xx
enddo
enddo
enddo
pop=0.d0
do ir1=1,npun1
do ir2=1,npun2
yy=haux(ir1,ir2)
pop=pop+yy*yy
enddo
enddo
write(6,*)jjd,pop*steptot
c xnorm=xnorm+pop
enddo
xnorm=xnorm*steptot
xnormtot=xnorm
write(6,*)
write(6,*)' norm of bound state= ',xnormtot
write(6,*)
if(dabs(xnormtot).lt.1.d-10)then
write(6,*)' --> Norm too low!! <--'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
***> building initial wavepacket
rpaq0(:)=0.d0
do i=1,ntotproc(idproc)
call indiproc(i,icanp,ielec,iom,iangp,ir,ir1,ir2)
ican=ibasproc(icanp,idproc)
iang=indangreal(iangp,idproc)
if(iphoto.eq.1)then
do iomini=0,Jtotini
iq=iom-iomini
fctr=factresj(iomini,iq,iom)*dsqrt(ah1*ah2)
y123=fctr*dipol(ir,iang,ielec,iq)
rpaq0(i)=rpaq0(i)+Psini(ir,iang,iomini)*y123
enddo
elseif(iphoto.eq.2)then
if(Jtotini.ne.Jtot)then
write(6,*)' STOP!!: Jtotini= ',Jtotini
& ,' must be equal to Jtot= ',Jtot
& ,' in the bright apprx. of iphoto= ',iphoto
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
rpaq0(i)=0.d0
if(ielec.eq.ielecref)then
do iomini=0,Jtotini
if(iomini.eq.iom)then
xx=Psini(ir,iang,iomini)*dsqrt(steptot)
rpaq0(i)=xx
endif
enddo
endif
endif
enddo
deallocate (cdis,x,f,fdis,fr,frpdis,frp
& , faux,gaux,haux,hauxtot,Yjomgini,Psini
& , jd,ld,nv1,nv2 )
return
end subroutine dip_bndbase
!--------------------------------------------------
!--------------------------------------------------
subroutine set_coupling
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
implicit none
include "mpif.h"
integer :: iang_proc,iang,ir,ir1,ir2,ielec,iq,ierror
real*8 :: r1,r2,cgam
real*8 :: rpeq,Rg,ctet,X1,gam,X2,calpha
real*8 :: coup(nelecmax)
write(6,*)
write(6,*)' --------------------------------'
write(6,*)' Setting electronic coupling '
write(6,*)' --------------------------------'
write(6,*)
call flush(6)
call setcoupini
do iang_proc=1,nanguprocdim
iang=indangreal(iang_proc,idproc)
write(name,'("coup/coup.",i3.3,".dat")')iang
write(6,*)' in set_coupling ',idproc,iang_proc,iang,name
open(10,file=name,status='new')
do ir=1,npunreal(iang)
ir1=indr1(ir,iang)
ir2=indr2(ir,iang)
r1=rmis1+dble(ir1-1)*ah1
r2=rmis2+dble(ir2-1)*ah2
cgam=cgamma(iang)
rpeq=r1/convl ! to call pot in a.u.
Rg=r2/convl
ctet=cgamma(iang)
X1=rpeq
gam=xm1/(xm0+xm1)
X2=Rg*Rg+gam*gam*rpeq*rpeq+2.d0*gam*Rg*rpeq*ctet
X2=dsqrt(X2)
calpha=(Rg*ctet+gam*rpeq)/X2
if(dabs(calpha).gt.1.d0)then
calpha=calpha/dabs(calpha)
endif
call ecoupling(x1,x2,calpha,coup,nelecmax,nelecmax)
write(10,*)ir1,ir2
& ,(coup(ielec),ielec=1,nelecmax)
enddo ! ir
close(10)
enddo ! iang_proc
write(6,*)' electonic couplings files written'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
write(6,*)ierror
return
end subroutine set_coupling
!--------------------------------------------------
subroutine read_coupling
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_Hphi_01y2
implicit none
include "mpif.h"
integer :: ierror
integer :: iang_proc,iang,ir,ir1,ir2,ielec,iq,nsend
real*8 :: r1,r2,cgam,xxx
allocate(coupling(npuntot,nangu,nelecmax)
& , stat=ierror)
norealproc_mem=norealproc_mem
& +npuntot*nangu*nelecmax
write(6,*)'norealproc_mem= ',norealproc_mem
write(6,*)'nointegerproc_mem= ',nointegerproc_mem
call flush(6)
write(6,*)
write(6,*)' -----------------------------'
write(6,*)' Reading electronic coupling '
do iang=1,nangu
write(name,'("../coup/coup.",i3.3,".dat")')iang
open(10,file=name,status='old')
do ir=1,npunreal(iang)
ir1=indr1(ir,iang)
ir2=indr2(ir,iang)
read(10,*)ir1,ir2
& ,(coupling(ir,iang,ielec),ielec=1,nelecmax)
enddo ! ir
close(10)
enddo ! iang
write(6,*)
write(6,*)' electronic coupling READ '
write(6,*)' ---------------------------'