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main_madwave3.f
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main_madwave3.f
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program madwave3
*********************************************************************
** program MadWave3 **
** version 6 , February 2018 **
** parallelized for MPI and openMP **
** last modification, January 2020 **
** references: **
** J. Chem. Phys. 107 (1997) 10085 **
** J. Chem. Phys. 109 (1998) 9391 **
** J. Chem. Phys. 123 (2005) 194309 **
** J. Chem. Phys. 125 (2006) 054102 **
** J. Phys. Chem. A 113 (2009) 14488 **
** **
** For dynamical studies of A+BC reaction dynamics **
** for: a) collisions (iphoto=0) **
** b) photoinitiated (iphoto=1) **
** c) "bright" approximation (iphoto=2) **
** and: **
** state-2-state probabilities (and amplitudes): **
** a) in product jacobi coordinates (iprod=1) **
** b) in reactant Jacobi coordinates (iprod=2) **
** c) only evaluate total reaction prob (iprod=0) **
** **
** **
** including several coupled diabatic electronic states **
** **
** Using Jacobi coordinates **
** **
** 1 **
** ^ **
** R=R_2 | **
** 2<--------------------| r=R_1 **
** | **
** | **
** 0 **
** **
** Transforming either to reactant or product Jacobi **
** to solve state-to-state probabilitites **
** **
** For a general value of Jtot in a body-fixed frame **
** with the z-axis along the R=R_2 reactant Jacobi vector. **
** **
** Input
** ------
** The progagation is done in a grid of gamma, r and R **
** and a basis for Omega **
** The angular kinetic term is evaluated **
** using a DVR method for each Omega value **
** **
** units: zots **
** Chebychev propagator in K iterations **
** using only real part of the wavepacket **
** equivalent to Gray, Balint-Kurti JCP (1998) **
** **
** this program uses the files: **
** input.dat : all input data distributed among **
** different namelist: **
** /inputgridbase/
** /inputpotmass/
** /inputprod/
** /inputprocess/ **
** /inputbnd/ --> photo initiated **
** /inputcol/ --> for collisions
** /inputtime/ **
** **
** cont.data : continuation file **
** it must contain 0 0 0 1 **
** at the beginning **
** files in directories pot,dip,func **
** generated by the preparation progeam **
** main_potini **
**
** **
** the potential matrix (for several states) is provided **
** externally as in the input of the example **
** corresponding to H3 case. **
**
** Output
** ------
** S2prod.XXXXX provides energy (cm^{-1})
** total reaction probability
** total probability (equal to 1 if converged)
**
*********************************************************************
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_photoini_01y2
use mod_colini_01y2
use mod_absorcion_01y2
use mod_Hphi_01y2
use mod_flux_01y2
use mod_coortrans01_02
implicit none
include "mpif.h"
character*40 filename
integer ierr
integer :: ntimes, nloop,kminelastic
integer :: it,iit0,itinter,iloop,iloop0,indt,iloop00
integer :: i,icanp,ielec,iom,iangp,ir,ir1,ir2
real*8 :: fabs,xxx,rHnorm,autocor,autotot,time,t1,t0
real*8 :: emean,emeantot
real*8 :: xnorm1,xnorm2,xnorm1tot,xnorm2tot
*********************************************************
namelist /inputtime/ntimes, nloop,kminelastic
*********************************************************
c! Initialize MPI environment and get proc's ID and number of proc in
c! the partition.
call MPI_INIT(ierr)
! call MPI_INIT_THREAD(MPI_THREAD_FUNNELED,ierr)
call MPI_COMM_RANK(MPI_COMM_WORLD, idproc, ierr)
call MPI_COMM_SIZE(MPI_COMM_WORLD, nproc, ierr)
write(filename,'("sal."i3.3)')idproc
open(6,file=filename,status='unknown')
write(6,'(40("="),//)')
write(6,'(10x,"MadWave3 version 6 ",//)')
write(6,*)' output of proc. idproc= ',idproc,' of nproc= ',nproc
write(6,'(/,40("="),//)')
! initialization of data
call input_grid
call ini_absorcion
call paralelizacion
call pot0
! determining basis
call basis
! reactants and products functions calculation
call angular_functions
call radial_functions01_read
if(iprod.gt.0.and.npun1.ne.1)then
call product_radialf_read
endif
! reading potential
call pot2
! dimensioning vectors for propagation,
! calculating kinetic energy terms, etc
call set_vectors_Hphi
! preparing initial wave packet reading electric dipole transition
if(iphoto.eq.0)then
! initial collision wave packet
call set_colini
elseif(iphoto.eq.1.or.iphoto.eq.2.or.iphoto.eq.3)then
if(iphoto.eq.1)call read_trans_dipole
call dip_bnd
do i=1,ntotproc(idproc)
rpaqproc(i)=rpaq0(i)
enddo
! elseif(iphoto.eq.3)then
! call read_coupling
! call coup_bndgrid
! do i=1,ntotproc(idproc)
! rpaqproc(i)=rpaq0(i)
! enddo
else
write(6,*)' iphoto =',iphoto,' out of range'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, IERR)
stop
endif
! initialize total flux quantities
call ini_flux
! for flux on 02 diatomics in collisions (iphoto=0) of photodissociation (iphoto>0)
if(iprod.eq.2.and.npun1.gt.1)then
call ini_transcoor
endif
* fftw3 initialization
call difs
**>> initialating propagation
write(6,'(40("="),/,10x,"Chebysev integration",/,40("="))')
write(6,*)
write(6,*)' inputtime'
write(6,*)' ---------'
open(10,file='input.dat',status='old')
read(10,nml = inputtime)
write(6,nml = inputtime)
call flush(6)
close(10)
iit0=0
indt=0
iloop0=0
open(3,file='cont.data',status='old',err=1)
read(3,*)iit0,indt,iloop0
close(3)
write(6,*)' reading initial iit0= ',iit0,indt,iloop0
& ,' in file cont.data'
call flush(6)
1 continue
if(iit0.eq.0)then
do i=1,ntotproc(idproc)
rflanz0proc(i)=rpaqproc(i)
enddo
call difs
do i=1,ntotproc(idproc)
rpaqproc(i)=(rHpaqrec(i)
& -emindlt*rflanz0proc(i))/delta2
enddo
iit0=1
else
write(name,'("cont",i2.2,".paq")')idproc
write(6,*)' Reading wvp for continuation in file= ',name
write(6,*)' at it= ',iit0
write(6,*)
open(4,file=name,status='unknown',form='unformatted')
read(4)rflanz0proc
read(4)rpaqproc
close(4)
endif
! *>> checking average energy
emean=0.d0
xnorm1=0.d0
xnorm2=0.d0
do i=1,ntotproc(idproc)
emean=emean+rflanz0proc(i)*rHpaqrec(i)
xnorm1=xnorm1+rflanz0proc(i)**2
xnorm2=xnorm2+rHpaqrec(i)**2
enddo
call MPI_REDUCE(emean,emeantot,1,MPI_REAL8,MPI_SUM
& ,0,MPI_COMM_WORLD,ierr)
call MPI_REDUCE(xnorm1,xnorm1tot,1,MPI_REAL8,MPI_SUM
& ,0,MPI_COMM_WORLD,ierr)
call MPI_REDUCE(xnorm2,xnorm2tot,1,MPI_REAL8,MPI_SUM
& ,0,MPI_COMM_WORLD,ierr)
if(idproc.eq.0)then
write(6,*)
write(6,*)' Mean energy (eV) and norm of initial wvp= '
& ,emeantot/conve1/8065.5d0
write(6,*)
call flush(6)
emean=emeantot
endif
***********************
** Main loop in time **
***********************
write(6,1111)
iloop0=iit0/ntimes+1
time=dble(iit0)
if( iwrt_wvp == 1)then
iloop00=iloop0-1
call plot_wvp(iloop00)
endif
iloop=iloop0
it=iit0
call check(time,xnorm1tot,it,iloop)
do iloop=iloop0,nloop+iloop0
t0=MPI_Wtime()
if(idproc == 0)then
if(iphoto.ge.1.or.iprod.eq.1.or.iwrt_reac_distri.eq.2)then
write(name,'("Cvj.",i4.4)')iloop
open(15,file=name,status='new',form='unformatted')
endif
if(iprod == 2)then
write(name,'("Cvjprod.",i4.4)')iloop
open(16,file=name,status='new',form='unformatted')
endif
endif
do it = iit0+1,iit0+ntimes
time=it
call difs
do i=1,ntotproc(idproc)
call indiproc(i,icanp,ielec,iom,iangp,ir,ir1,ir2)
fabs=absfr1(ir1)*absfr2(ir2)
rHnorm=(rHpaqrec(i)-emindlt*rpaqproc(i))/delta2
xxx=(2.d0*rHnorm-fabs*rflanz0proc(i))*fabs
rflanz0proc(i)=rpaqproc(i)
rpaqproc(i)=xxx
enddo
call CoefEcheby(it)
if(npun1.gt.1)call totalflux_k(it,kminelastic)
call Cvjflux_k(it,kminelastic)
if(iprod.eq.2.and.npun1.gt.1)then
call prodpaq
call prodcvj
endif
call check(time,xnorm1tot,it,iloop)
if(idproc == 0)then
if(iphoto.ge.1.or.iprod.eq.1.or.iwrt_reac_distri.eq.2)then
write(15)it,Cvj
call flush(15)
endif
if(iprod == 2)then
write(16)it,Cvjprod
call flush(16)
endif
endif
enddo ! do it
t1=MPI_Wtime()
if(idproc.eq.0)write(6,*)' time per loop= ',t1-t0
iit0=iit0+ntimes
call flush(6)
if(npun1.gt.1)call totalflux
call wvpcont(iit0,iloop,indt)
call MPI_BARRIER(MPI_COMM_WORLD, IERR)
if(idproc.eq.0)call printprob(iit0,iloop,indt)
if( iwrt_wvp == 1)then
iloop00=iloop
call plot_wvp(iloop00)
endif
if(idproc == 0)then
if(iphoto.ge.1.or.iprod.eq.1)then
close(15)
endif
if(iprod == 2)then
close(16)
endif
endif
call MPI_BARRIER(MPI_COMM_WORLD, IERR)
if(xnorm1tot.lt.1.d-8)then
write(6,*)' norm = ',xnorm1tot,' below threshold: stop '
stop
endif
enddo ! iloop,xnorm1tot
call MPI_FINALIZE(ierr)
stop
1111 format(/,11x,'k',12x,'norm',/,30('*'),/)
end program
!----------------------------------------------------------
subroutine check(time,xnorm1tot,it,iloop)
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_photoini_01y2
use mod_colini_01y2
use mod_absorcion_01y2
use mod_Hphi_01y2
implicit none
include "mpif.h"
double precision :: time,autocor,autotot
real*8 :: emean,emeantot
real*8 :: xnorm1,xnorm2,xnorm1tot
integer :: it,iloop,ierr,i
!--norm
xnorm1=0.d0
do i=1,ntotproc(idproc)
xnorm1=xnorm1+rpaqproc(i)**2
enddo
call MPI_REDUCE(xnorm1,xnorm1tot,1,MPI_REAL8,MPI_SUM
& ,0,MPI_COMM_WORLD,ierr)
call MPI_BCAST(xnorm1tot,1,MPI_REAL8,0,MPI_COMM_WORLD,ierr)
if(idproc.eq.0)then
write(6,*)it,xnorm1tot
endif
if(iphoto.ge.1)then
autocor=0.d0
do i=1,ntotproc(idproc)
autocor=autocor+rpaq0(i)*rpaqproc(i)
enddo
call MPI_REDUCE(autocor,autotot,1,MPI_REAL8,MPI_SUM
& ,0,MPI_COMM_WORLD,ierr)
if(idproc.eq.0)then
write(ifileauto,*)it,autotot
call flush(ifileauto)
endif
endif ! iphoto=1
return
end subroutine check
!---------------------------------------------------------------------
subroutine CoefEcheby(ikcheb)
use mod_flux_01y2
use mod_pot_01y2, only : emindlt,delta2
use mod_gridYpara_01y2, only : hbr
use mod_flux_01y2
implicit none
complex*16 :: zexpo,zfactor
real*8 :: d,E,Es,expo,deno
integer :: ie,ikcheb
! for the representation of Energy resolved quantitites from a Chevishev expansion
! zCkcheby is the factor for Energy resolved reaction probabilities and state2state prob.
! summing on the Chebyshev iterations.
d=2.d0
if(ikcheb.eq.0)d=1.d0
zfactor=dcmplx(d*hbr/delta2,0.d0)
do ie=1,nEtot
E=etotS2(ie)
Es=(E-emindlt)/delta2
expo=-dble(ikcheb)*dacos(Es)
zexpo=cdexp(dcmplx(0.d0,expo))
deno=1.d0-Es*Es
deno=dsqrt(deno)
zCkcheby(iE)=zfactor*zexpo/dcmplx(deno,0.d0)
enddo
return
end subroutine CoefEcheby
!---------------------------------------------------------------------
subroutine wvpcont(iit0,iloop,indt)
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_photoini_01y2
use mod_colini_01y2
use mod_absorcion_01y2
use mod_Hphi_01y2
use mod_flux_01y2
use mod_coortrans01_02
implicit none
real*8 :: abstot
integer :: iit0,iloop,indt
* printing only if continuation files are needed
if(ncontfile.eq.1)then
**>> continuation files
write(name,'("cont",i2.2,".paq")')idproc
open(4,file=name,status='unknown',form='unformatted')
write(4)rflanz0proc
write(4)rpaqproc
close(4)
write(name,'("cont",i2.2,".S2")')idproc
open(4,file=name,status='unknown',form='unformatted')
write(4)zS2
write(4)zCR
write(4)zCdR
close(4)
if(iprod.gt.1)then
write(name,'("cont",i2.2,".S2prod")')idproc
open(4,file=name,status='unknown',form='unformatted')
write(4)zS2prod
close(4)
endif
! if(nofe.gt.0)then
! write(name,'("cont",i2.2,".zfE")')idproc
! open(4,file=name,status='unknown',form='unformatted')
! write(4)zfE
! close(4)
! endif
if(idproc.eq.0)then
open(3,file='cont.data',status='unknown')
write(3,*)iit0,indt+1,iloop
write(3,*)abstot,nflux,ncan
close(3)
endif ! idproc.eq.0
endif !cont
return
end
!---------------------------------------------------------------------
subroutine printprob(iit0,iloop,indt)
use mod_gridYpara_01y2
use mod_pot_01y2
use mod_baseYfunciones_01y2
use mod_photoini_01y2
use mod_colini_01y2
use mod_absorcion_01y2
use mod_Hphi_01y2
use mod_flux_01y2
use mod_coortrans01_02
implicit none
include "mpif.h"
integer :: ifile,iii,ielec,ivprod,iomprod,ican,iele,j,iv
integer :: ie,iom,ifilelec,ivfile,iiielec,iiiv
integer :: iit0,iloop,indt
real*8 :: S2reac,Av,S2no,S2nobis
real*8 :: vibprod(nviniprod:nvmaxprod)
real*8 :: rotdistri(jini:jmax)
real*8 :: S2pro(nviniprod:nvmaxprod,jiniprod:jmaxprod
& ,iomminprod:iommaxprod)
complex*16 :: zzz
ifilelec=50
ivfile=100
* writes information at each loop in time
if(npun1.gt.1)then
write(name,'("S2prod.v",i2.2,".J",i3.3,".k",i5.5)')
& nvref,Jtot,iloop
open(20,file=name,status='unknown')
endif
if(iwrt_reac_distri.eq.1)then
! write(name,'("S2mat.J",i3.3,".k",i5.5)')
! & Jtot,iloop
! open(20,file=name,status='unknown')
do ielec=1,nelec
iiielec=ifilelec+ielec
write(name,"('distriS2reac.elec',i2.2)")ielec
open(iiielec,file=name,status='unknown')
enddo
iiiv=ivfile
do ielec=1,nelec
do iv=nvini,noBCstates(jini,ielec)
iiiv=ivfile+(iv+1-nvini)+(nvmax-nvini+1)*(ielec-1)
write(name,"('distriS2reac.v',i2.2,'.e',i1.1)")
& iv,ielec
open(iiiv,file=name,status='unknown')
enddo
enddo
endif
do ie=1,netot
****> state-2-state for reactants
rotdistri(:)=0.d0
S2reac=0.d0
do ican=1,ncan
iele=nelebas(ican)
do j=j00(ican),jmax,inc
do iv=nvini,noBCstates(j,iele)
zzz=zS2(ie,iv,j,ican)/2.d0/pi
Av=dreal(zzz*dconjg(zzz))
S2(iv,j,ican)=Av*S2factor(ie,iv,j,iele)
S2reac=S2reac+S2(iv,j,ican)
rotdistri(j)=rotdistri(j)+S2(iv,j,ican)
enddo
enddo
enddo
!****> state-2-state for products
if(npun1.gt.1)then
if(iprod.eq.1)then
S2no=0.d0
vibprod(:)=0.d0
do ican=1,ncan
iele=nelebas(ican)
do j=j00(ican),jmax,inc
do iv=nvini,min0(nvmaxprod,noBCstates(j,iele))
vibprod(iv)=vibprod(iv)+S2(iv,j,ican)
enddo
enddo
enddo
elseif(iprod.gt.1)then
S2no=0.d0
vibprod(:)=0.d0
S2pro(:,:,:)=0.d0
do iom=iomminprod,iommaxprod
do j=jiniprod,jmaxprod
do iv=nviniprod,nvmaxprod
zzz=zS2prod(ie,iv,j,iom)
Av=dreal(zzz*dconjg(zzz))*0.25d0/(pi*pi)
S2pro(iv,j,iom)=Av*S2prodfac(ie,iv,j)
S2no=S2no+S2pro(iv,j,iom)
vibprod(iv)=vibprod(iv)+S2pro(iv,j,iom)
enddo
enddo
enddo
endif
***> printing total flux to products
do iv=nviniprod,nvmaxprod
if(vibprod(iv).lt.1.d-90)vibprod(iv)=0.d0
enddo
if(S2prodtot(ie).lt.1.d-90)S2prodtot(ie)=0.d0
if(S2reac.lt.1.d-90)S2reac=0.d0
if(iprod.eq.0)then
write(20,"(501(1x,e15.7))")etotS2(ie)/conve1/8065.5d0
& ,S2prodtot(ie)*photonorm
& ,(S2prodtot(ie)+S2reac)*photonorm
& ,reacfct(ie)
elseif(iprod.eq.1)then
write(20,"(501(1x,e15.7))")etotS2(ie)/conve1/8065.5d0
& ,S2reac*photonorm
& ,(S2prodtot(ie)+S2reac)*photonorm
& ,(vibprod(iv)*photonorm,iv=nvini,min0(nvmaxprod,nvmax))
else
write(20,"(501(1x,e15.7))")etotS2(ie)/conve1/8065.5d0
& ,S2prodtot(ie)*photonorm
& ,(S2prodtot(ie)+S2reac)*photonorm
& ,S2no*photonorm
& ,(vibprod(iv)*photonorm,iv=nviniprod,nvmaxprod)
endif
endif ! npun.gt.1
if(iwrt_reac_distri.eq.1)then
! write(20,"(501(1x,e15.7))")etotS2(ie)/conve1/8065.5d0
! & ,S2reac*photonorm
! & ,(rotdistri(j)*photonorm,j=jini,jmax)
iiiv=ivfile
do ielec=1,nelec
S2nobis=0.d0
do iv=nvini,noBCstates(jini,iele)
iiiv=ivfile+(iv+1-nvini)+(nvmax-nvini+1)*(ielec-1)
rotdistri(:)=0.d0
do ican=1,ncan
iele=nelebas(ican)
if(iele.eq.ielec)then
do j=j00(ican),jmax,inc
zzz=zS2(ie,iv,j,ican)/2.d0/pi
Av=dreal(zzz*dconjg(zzz))
rotdistri(j)=rotdistri(j)+S2(iv,j,ican)
S2nobis=S2nobis+S2(iv,j,ican)
enddo ! j
endif ! iele=ielec
enddo ! ican
write(iiiv,"(1000(1x,e15.7))")etotS2(ie)/conve1/8065.5d0
& ,(rotdistri(j)*photonorm,j=jini,jmax)
enddo ! iv
iiielec=ifilelec+ielec
write(iiielec,"(1000(1x,e15.7))")
& etotS2(ie)/conve1/8065.5d0 ,S2nobis*photonorm
enddo ! ielec
endif
enddo ! ie=1,ne
! close(20)
do ielec=1,nelec
iiielec=ifilelec+ielec
close(iiielec)
enddo
iiiv=ivfile
do ielec=1,nelec
do iv=nvini,noBCstates(jini,ielec)
iiiv=ivfile+(iv+1-nvini)+(nvmax-nvini+1)*(ielec-1)
close(iiiv)
enddo
enddo
return
end
!---------------------------------------------------------------------
subroutine plot_wvp(iloop)
use mod_flux_01y2
use mod_pot_01y2, only : emindlt,delta2
use mod_gridYpara_01y2, only : hbr
use mod_flux_01y2
implicit none
include "mpif.h"
integer :: iloop,jelec,jr2,ir1,iang,ir2,i,icanp,ielec,iangp
integer :: nnn,ierr,ir,iom
real*8 :: r2,r1
real*8 :: fun(npun1,nangu), funtot(npun1,nangu)
* writting the wvp at each iloop
* in the same angular grid as the pes
* (i.e. each nangplot points of the angular grid)
do jelec=1,nelec
if(idproc.eq.0)then
write(name,'("wvp.elec",i2.2,".i",i3.3)')jelec,iloop
open(10,file=name,status='unknown')
endif
do jr2=1,npun2
r2=rmis2+dble(jr2-1)*ah2
if(r2.lt.absr2)then
do ir1=1,npun1
do iang=1,nangu
fun(ir1,iang)=0.d0
funtot(ir1,iang)=0.d0
enddo
enddo
do i=1,ntotproc(idproc)
call indiproc(i,icanp,ielec,iom,iangp,ir,ir1,ir2)
iang=indangreal(iangp,idproc)
if(ir2.eq.jr2.and.ielec.eq.jelec)then
fun(ir1,iang)=fun(ir1,iang)+rpaqproc(i)*rpaqproc(i)
endif
enddo
nnn=npun1*nangu
call MPI_REDUCE(fun,funtot,nnn,MPI_REAL8,MPI_SUM
& ,0,MPI_COMM_WORLD,ierr)
if(idproc.eq.0)then
do ir1=1,npun1,n1plot
r1=rmis1+dble(ir1-1)*ah1
if(r1.le.absr1)then
do iang=1,nangu
if(dabs(funtot(ir1,iang)).lt.1.d-90)then
funtot(ir1,iang)=0.d0
endif
enddo
write(10,'(500(1x,e15.7))')r1,r2
& ,(funtot(ir1,iang),iang=1,nangu,nangplot)
endif
enddo
write(10,'()')
endif
endif ! r2.le.r2abs
enddo ! ir2
if(idproc.eq.0) close(10)
enddo ! jelec
return
end subroutine plot_wvp
!---------------------------------------------------------------------