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mod_baseYfunciones_01y2.f
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mod_baseYfunciones_01y2.f
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module mod_baseYfunciones_01y2
use mod_gridYpara_01y2
use mod_pot_01y2
implicit none
!---------------------------------------------------------------------------------------!
! Determination of base for the AB + C in a grid on R=R2, r=R1,gam !
! 01 + 2 !
! !
! basis: determines basis set quantum number !
! angular_functions: determines the d^j_mmp functions for reactants and products !
! radial_functions_write: phi_vj(r=R1) functions describing 01=AB functions !
! _read: read the functions calculated in previous rutine !
! product_radialf_write: phi^j_k(r,electr.) calculated in several electronic states !
! _read: reads products radial functions !
!_______________________________________________________________________________________!
save
* public !
integer, allocatable :: invbc(:),j00(:)
integer, allocatable :: jbas(:,:),nojbas(:)
integer, allocatable :: noBCstates(:,:)
integer, allocatable :: noBCprod(:)
real*8 :: ediatref
real*8, allocatable :: Djmmp(:,:,:,:),Djprod(:,:,:,:),pm(:)
real*8, allocatable :: ediat(:,:,:),fd(:,:,:,:)
real*8, allocatable :: ediatprod(:,:),fdprod(:,:,:,:)
integer :: ndim
!--------------------------------------------------
! interface
! function splinq(ff,xx,iold,npunt,r1,npuntdim)
! integer :: iold,npunt,npuntdim
! real*8 :: ff(npuntdim,2),xx(npuntdim),r1
! end function splinq
! end interface
!
!--------------------------------------------------
contains
********************************************
* functions of mod_baseYfunciones_01y2 *
********************************************
!--------------------------------------------------
subroutine basis
!--------------------------------------------------
use mod_gridYpara_01y2
use mod_pot_01y2
implicit none
include "mpif.h"
integer :: ierror,lmax,i,ip,iparbc,ielec,iom,iomdi,iomat
integer :: isignexp,isign,ipar,iomtot,ifail,jmin,isi
integer :: iomind,j,jjj,jmax2,ijump
allocate(invbc(ncanmax),iombas(ncanmax),j00(ncanmax)
& ,jbas(nangu,ncanmax),nojbas(ncanmax),nelebas(ncanmax)
& , stat=ierror)
nointegerproc_mem=nointegerproc_mem+ncanmax*(4+nangu)
write(6,*)'norealproc_mem= ',norealproc_mem
write(6,*)'nointegerproc_mem= ',nointegerproc_mem
call flush(6)
**>> electronic/Omega basis set
if(inc.eq.2)then
if((-1.d0)**jref.ne.(-1.d0)**j0)then
write(6,*)' be carefull: j0 do not macth with jref'
write(6,*)' is j0 of the same parity as jref???'
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
endif
if(idproc.eq.0)then
write(6,*)
write(6,*)' ** Electronic/Rotational basis set **'
write(6,*)
endif
ijump=0
open(10,file='../pot/cont.pot',status='old',err=1)
ijump=1
1 continue
if(ijump.eq.0)then
open(10,file='pot/cont.pot',status='old')
endif
read(10,*)nelec
do ielec=1,nelec
read(10,*)iomdiat(ielec),iomatom(ielec)
& ,sigdiat(ielec),sigatom(ielec)
enddo
close(10)
if(iommax.lt.iommin.or.iommax.gt.Jtot)then
write(6,*)' !!Be carefull with iommin= ',iommin,
& ' iommax= ',iommax,
& ' and Jtot = ',Jtot
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
ncan=0
lmax=inc*(nangu-1)
jmax2=lmax*2
iparbc=(-1)**j0
do ielec=1,nelec
do iom=iommin,iommax
iomdi=iomdiat(ielec)
iomat=iomatom(ielec)
isignexp=(iom-iomdi+Jtot)
isign=1
if(mod(isignexp,2).ne.0)isign=-1
ipar=sigdiat(ielec)*sigatom(ielec)*isign
iomtot=iom*iomdi*iomat
ifail=0
c if(iomtot.eq.0.and.ipar.ne.ipartot)ifail=1
if(ifail.eq.0)then
jmin=j0
if(inc.eq.2)then
isi=1
c isi=(-1.d0)**(iomdi)
if(isi*sigdiat(ielec).eq.iparbc)then
jmin=0
else
jmin=1
endif
endif
10 continue
if(jmin.lt.iabs(iom-iomat).or.jmin.lt.iabs(iomdi))then
jmin=jmin+inc
go to 10
endif
ncan=ncan+1
invbc(ncan)=(-1)**(jmin+iom-iomat)
iombas(ncan)=iom
nelebas(ncan)=ielec
j00(ncan)=jmin
if(idproc.eq.0)then
write(6,"(' ielec= ',i3,' Omeg_diat= ',i3,' Omeg_at= '
& ,i3, ' Omega= ',i3)")ielec,iomdi,iomat,iom
endif
do j=1,nangu
jjj=jmin+(j-1)*inc
if(jjj.le.inc*(nangu-1))then
jbas(j,ncan)=jjj
nojbas(ncan)=j
endif
enddo
if(idproc.eq.0)write(6,*)" j's from ",j00(ncan)
& ," to jmax",jbas(nojbas(ncan),ncan)
& ," in intervals of ",inc
endif ! ifail
if(ielec.eq.ielecref)then
if(iomref.lt.0.or.iom.eq.iomref)then
if(jref.lt.jmin)then
write(6,*)' jref < jini for ielecref,iomref=',ielecref,iomref
call flush(6)
endif
endif
endif
enddo ! iom
enddo ! ielec
if(ncan.eq.0)THEN
write(6,*)' !!NCAN= ',ncan,' in INPUT !!'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
write(6,'(//,10x,"ncana= ",i4,//)')ncan
do ip=0,nproc-1
write(6,*)' ip=',ip,' ncan_proc= ',ncanproc(ip)
if(ncanproc(ip).gt.ncanprocdim)then
write(6,*)' for ip= ',ip,' ncan= '
& ,ncanproc(ip),' > ncanprocdim'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
enddo
return
end subroutine basis
!--------------------------------------------------
subroutine angular_functions
!--------------------------------------------------
use mod_gridYpara_01y2
use mod_pot_01y2
implicit none
include "mpif.h"
integer :: ierror,ielec,iom,m2,mp2,mmax,lmax,jprin,j,iang
integer :: ican,i,iip,jp,jmax2,j2
real*8 :: y,gamma,xn,xxx,uno,criterj
criterj=1.d-13
lmax=(nangu-1)*inc
jmax2=lmax*2
ndim=3*jmax2
allocate(Djmmp(nangu,0:nangu2,nelecmax,0:Jtot)
& , Djprod(nangu2,0:nangu2,nelecmax,0:Jtot)
& , pm(0:ndim)
& , stat=ierror)
norealproc_mem=norealproc_mem
& + nangu*(nangu2+1)*nelecmax*(Jtot+1)
& + nangu2*(nangu2+1)*nelecmax*(Jtot+1)
& +ndim+1
write(6,*)'norealproc_mem= ',norealproc_mem
write(6,*)'nointegerproc_mem= ',nointegerproc_mem
call flush(6)
**>> Evaluation of angular functions: d^j_(Omega-Omg_at),Omg_diat (gamma)
do ielec=1,nelec
do iom=0,Jtot
m2=2*(iom-iomatom(ielec))
mp2=2*iomdiat(ielec)
mmax=max0(m2,mp2)/2
jprin=max0(mmax,jini)
if(nangu.eq.1)then
do j=jprin,lmax
j2=2*j
Djprod(1,j,ielec,iom)=1.d0
Djmmp(1,j,ielec,iom)=1.d0
enddo
else
do iang=1,nangu2
y=cgamprod(iang)
gamma=dacos(y)
call dwigner(pm,jmax2,m2,mp2,gamma,ndim)
do j=jprin,lmax
j2=2*j
xn=dsqrt((2.d0*dble(j)+1.d0)*0.5d0)
xxx=xn*dsqrt(weiprod(iang))
Djprod(iang,j,ielec,iom)=pm(j2)*xxx
if(iang.le.nangu)then
xxx=xn*dsqrt(wreal(iang))
Djmmp(iang,j,ielec,iom)=pm(j2)*xxx
endif
enddo
enddo
endif
enddo
enddo
**>> check of normalization
if(idproc.eq.0)then
write(6,*)' ** checking norm. of wigner rot. mat. d^j_m m" **'
write(6,*)' only prints errors > ',criterj
do ican=1,ncan
write(6,*)' Omg= ',iombas(ican)
& ,' Omg_at= ',iomatom(nelebas(ican))
& ,' Omg_di= ',iomdiat(nelebas(ican))
ielec=nelebas(ican)
iom=iombas(ican)
do i=1,nojbas(ican)
j=jbas(i,ican)
if(j.le.lmax)then
do iip=i,nojbas(ican)
jp=jbas(iip,ican)
if(jp.le.lmax)then
xxx=0.d0
do iang=1,nangu
xxx=xxx+Djmmp(iang,j,ielec,iom)*Djmmp(iang,jp,ielec,iom)
enddo
uno=0.d0
if(i.eq.iip)uno=1.d0
if(dabs(uno-xxx).gt.criterj)write(6,*)j,jp,ican,xxx
endif
enddo
endif
enddo
enddo
endif
return
end subroutine angular_functions
!--------------------------------------------------
subroutine radial_functions01_write
!--------------------------------------------------
use mod_gridYpara_01y2
use mod_pot_01y2
implicit none
include "mpif.h"
integer, parameter:: npunt=2000
real*8 :: xx(npunt),V(npunt),potmat(nelecmax,nelecmax)
real*8 :: rrefA(nelecmax),vv(npunt),beta(npunt),alpha(npunt)
real*8 :: p(npunt),ff(npunt,2)
real*8 :: rmis,rfin,ah,rg,ctet,xm,xz,r,rref,be,vasin,xl,eps,spl
real*8 :: e0,e2,vmean,xnorm,r1,xxx,a,b,vmin,xz1
integer :: ielec,irmin,ir,j,iv,maxit,ifail,iold,ir1,itry,nchan,kv
integer :: ierror,ie,je
* temporal allocation of matrices
allocate(noBCstates(jini:jmax,nelecmax)
& ,ediat(nvini:nvmax,jini:jmax,nelecmax)
& ,fd(npun1,nvini:nvmax,jini:jmax,nelecmax)
& , stat=ierror)
nointegerproc_mem=nointegerproc_mem+(jmax-jini+1)*nelecmax
norealproc_mem=norealproc_mem
& +(nvmax-nvini+1)*(jmax-jini+1)*nelecmax *(1+npun1)
write(6,*)'norealproc_mem= ',norealproc_mem
write(6,*)'nointegerproc_mem= ',nointegerproc_mem
call flush(6)
noBCstates(:,:)=0
ediat(:,:,:)=0.d0
fd(:,:,:,:)=0.d0
xx(:)=0.d0
v(:)=0.d0
vv(:)=0.d0
beta(:)=0.d0
alpha(:)=0.d0
rrefA(:)=0.d0
p(:)=0.d0
ff(:,:)=0.d0
eps=1.d-10
maxit=20
write(6,*)
write(6,*)" ** reactant AB^j(k) (01 fragments) wvf energies",
& " expanded in all elec. states **"
write(6,*)
*a) grid determination (in a.u.: de rest is in zots)
rmis=rmis1/convl
rfin=(rmis1+dble(npun1-1)*ah1)/convl
ah=(rfin-rmis)/dble(npunt-1)
rg=100.d0
ctet=0.d0
xm=xm1reac*convm
xz=0.5d0/xm
*b) potential determination
do ielec=1,nelecmax
write(6,*)'---------> Ielectronic = ',ielec
if(idproc.eq.0)then
write(name,'("potr.e",i2.2)')ielec
open(23,file=name,status='unknown')
endif
vmin=1.d10
irmin=1
do ir=1,npunt
r=rmis+dble(ir-1)*ah
xx(ir)=r
call potelebond(r,rg,ctet,potmat,nelec,nelecmax)
V(ir)=potmat(ielec,ielec)
if(v(ir).lt.vmin)then
vmin=v(ir)
irmin=ir
endif
if(idproc.eq.0)then
write(23,'(100(1x,e15.7))')r*convl
& , 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)
rrefA(ielec)=rmis+dble(irmin-1)*ah
rrefA(ielec)=rrefA(ielec)*convl
rref=rrefA(ielec)/convl
be=0.5d0/rref/rref/xm1reac/convm
be=be/conve
vasin=v(npunt)
if(idproc.eq.0)then
if(irmin.eq.1)then
write(6,*)' Repulsive state: no bound state calc.'
write(6,*)
else
write(6,*)' Be (eV) = ',be/8065.5d0
& ,' r_e(Angs.)= ',rrefA(ielec)
write(6,*)' Vmin(eV)= ',(vmin)/conve/8065.5d0
& ,' Vinfty(eV)= ',(vasin)/conve/8065.5d0
write(6,*)
endif
endif
if(irmin.ne.1)then
*c) Loop in rotational quantum number
do j=jini,jmax
if(idproc.eq.0)write(6,*)' ** j= ',j,' **'
*d) eigenvalues
do ir=1,npunt
r=rmis+dble(ir-1)*ah
xl=0.5d0*dble(j*(j+1))/xm
vv(ir)=v(ir)+xl/r/r
beta(ir)=1.d0
alpha(ir)=-2.d0-2.d0*xm*vv(ir)*ah*ah
enddo
call tqli(alpha,beta,npunt,npunt)
do iv=1,npunt
alpha(iv)=-xz*alpha(iv)/ah/ah
enddo
**>> orderig of eigenvalues
44 continue
nchan=0
do ir=1,npunt-1
if(alpha(ir).gt.alpha(ir+1))then
a=alpha(ir)
b=alpha(ir+1)
alpha(ir)=b
alpha(ir+1)=a
nchan=nchan+1
endif
enddo
if(nchan.gt.0)go to 44
*e) eigenfunctions
do iv=nvini,nvmax
xz1=2.d0*xm
ifail=-1
if(alpha(iv+1).lt.v(npunt))then
e0=alpha(iv+1)*xz1
do ir=1,npunt
r=rmis+dble(ir-1)*ah
xl=0.5d0*dble(j*(j+1))/xm
vv(ir)=v(ir)+xl/r/r
vv(ir)=vv(ir)*xz1
p(ir)=0.d0
enddo
call schr(e0,rmis,rfin,npunt,maxit,eps,e2,kv,itry,vv,p,npunt)
e2=e2/xz1
ediat(iv,j,ielec)=e2/conve*conve1
noBCstates(j,ielec)=iv
ifail=0
*f) interpolation to adapt eigenvalues to the WP grid
vmean=0.d0
do ir=1,npunt
r=rmis+dble(ir-1)*ah
xx(ir)=r
ff(ir,1)=p(ir)/dsqrt(convl)
ff(ir,2)=0.d0
vmean=vmean+p(ir)*p(ir)*v(ir)
enddo
vmean=vmean*ah
call splset(ff,xx,npunt,npunt)
iold=2
xnorm=0.d0
do ir1=1,npun1
r1=rmis1+dble(ir1-1)*ah1
r1=r1/convl
fd(ir1,iv,j,ielec)=0.d0
if(r1.ge.xx(1).and.r1.le.xx(npunt))then
c fd(ir1,iv,j,ielec)=splinq(ff,xx,iold,npunt,r1,npunt)
call splinqq(ff,xx,iold,npunt,r1,npunt,spl)
fd(ir1,iv,j,ielec)=spl
endif
xnorm=xnorm+fd(ir1,iv,j,ielec)**2
enddo
xnorm=xnorm*ah1
xxx=dsqrt(ah1)/dsqrt(xnorm)
do ir1=1,npun1
fd(ir1,iv,j,ielec)=fd(ir1,iv,j,ielec)*xxx
enddo
write(6,'(2(2x,i4),4(2x,e15.7))')iv,kv
& ,alpha(iv+1)/conve/eV2cm,e2/conve/eV2cm
& ,xnorm,vmean/conve/eV2cm
call flush(6)
endif
enddo
if(noBCstates(j,ielec).eq.0.and.ifail.eq.-1)then
if(idproc.eq.0)write(6,*)' elec. stat. doesn"t support'
& ,' bound states for higher j values'
go to 1234
endif
enddo ! j
endif
1234 continue ! in case no bound for higher j's
enddo ! ielec
! reference energy for iprod.ne.1
ediatref=0.d0
if(iprod.ne.1.and.npun1.gt.1)then
ediatref=ediat(nvref,jref,ielecref)
write(6,*)' reference energy in reactants= '
& ,ediatref/conve1/ev2cm
if(idproc.eq.0)then
open(10,file='func/eref',status='new')
write(10,*)ediatref
close(10)
endif
endif
! writing reactants functions
if(idproc.eq.0)then
open(10,file='func/bcwf',status='new')
do ielec=1,nelecmax
do j=jini,jmax
write(10,*)ielec,j,noBCstates(j,ielec)
do iv=nvini,noBCstates(j,ielec)
write(10,*)iv,ediat(iv,j,ielec)
do ir1=1,npun1
write(10,*)fd(ir1,iv,j,ielec)
enddo
enddo
enddo
enddo
close(10)
endif
! dealocating
! deallocate(noBCstates,ediat,fd)
return
1100 format(2x,'v= ',i2,2x,'n.nodes= ',i2,2x,'E(approx)= ',d15.7,
& 2x,'E(exact)= ',d15.7)
9994 format(2x,'v= ',i2,2x,'E= ',d15.7,2x,'B= ',d15.7)
end subroutine radial_functions01_write
!--------------------------------------------------
subroutine radial_functions01_read
!--------------------------------------------------
use mod_gridYpara_01y2
use mod_pot_01y2
implicit none
include "mpif.h"
integer :: ierror,ielec,j,iv,ir1,iielec,jj,iiv
allocate(noBCstates(jini:jmax,nelecmax)
& ,ediat(nvini:nvmax,jini:jmax,nelecmax)
& ,fd(npun1,nvini:nvmax,jini:jmax,nelecmax)
& , stat=ierror)
nointegerproc_mem=nointegerproc_mem+(jmax-jini+1)*nelecmax
norealproc_mem=norealproc_mem
& +(nvmax-nvini+1)*(jmax-jini+1)*nelecmax *(1+npun1)
write(6,*)'norealproc_mem= ',norealproc_mem
write(6,*)'nointegerproc_mem= ',nointegerproc_mem
call flush(6)
noBCstates(:,:)=0
ediat(:,:,:)=0.d0
fd(:,:,:,:)=0.d0
*** Reading R1 wavefunctions ()
********************************
write(6,*)
write(6,*)" *******************************************"
write(6,*)' Reading 01 wavefunctions in file func/bcwf'
write(6,*)" ********************************************"
write(6,*)
open(10,file='../func/bcwf',status='old')
do ielec=1,nelecmax
do j=jini,jmax
read(10,*)iielec,jj,noBCstates(j,ielec)
do iv=nvini,noBCstates(j,ielec)
read(10,*)iiv,ediat(iv,j,ielec)
do ir1=1,npun1
read(10,*)fd(ir1,iv,j,ielec)
enddo
enddo
enddo
enddo
close(10)
! substracting ref energy
ediatref=0.d0
! if(npun1.gt.1)then
open(10,file='../func/eref',status='old')
read(10,*)ediatref
close(10)
! endif
write(6,*)' substracting ediatref to the diatomic energies'
do ielec=1,nelec
do j=jini,jmax
do iv=nvini,noBCstates(j,ielec)
ediat(iv,j,ielec)=ediat(iv,j,ielec)-ediatref
enddo
enddo
enddo
! writting energies
write(6,*)
write(6,*)'ie j v E(eV) '
write(6,*)'-------------------'
write(6,*)
do ielec=1,nelecmax
do j=jini,jmax
if(noBCstates(j,ielec).ge.nvini)then
do iv=nvini,noBCstates(j,ielec)
c if(ediat(iv,j,ielec).gt.ediatref)then
write(6,*)ielec,j,iv,ediat(iv,j,ielec)/(conve1*eV2cm)
call flush(6)
c endif
enddo
endif
enddo
enddo
return
end subroutine radial_functions01_read
!--------------------------------------------------
subroutine radial_functions01eq_write
!--------------------------------------------------
use mod_gridYpara_01y2
use mod_pot_01y2
implicit none
include "mpif.h"
integer, parameter:: npunt=2000
real*8 :: potmat(nelecmax,nelecmax)
real*8 :: rrefA(nelecmax)
real*8 :: rmis,rfin,ah,rg,ctet,xm,xz,r,rref,be,vasin,xl,eps,spl
real*8 :: e0,e2,vmean,xnorm,r1,xxx,a,b,vmin,xz1
integer :: ielec,irmin,ir,j,iv,maxit,ifail,iold,ir1,itry,nchan,kv
integer :: ierror,ie,je
* temporal allocation of matrices
allocate(noBCstates(jini:jmax,nelecmax)
& ,ediat(nvini:nvmax,jini:jmax,nelecmax)
& ,fd(npun1,nvini:nvmax,jini:jmax,nelecmax)
& , stat=ierror)
nointegerproc_mem=nointegerproc_mem+(jmax-jini+1)*nelecmax
norealproc_mem=norealproc_mem
& +(nvmax-nvini+1)*(jmax-jini+1)*nelecmax *(1+npun1)
write(6,*)'norealproc_mem= ',norealproc_mem
write(6,*)'nointegerproc_mem= ',nointegerproc_mem
call flush(6)
noBCstates(:,:)=0
ediat(:,:,:)=0.d0
fd(:,:,:,:)=0.d0
rrefA(:)=0.d0
write(6,*)
write(6,*)" ** reactant AB^j(k) (01 fragments) wvf energies",
& " expanded in all elec. states **"
write(6,*)
*a) grid determination (in a.u.: de rest is in zots)
r=rmis1/convl
rg=100.d0
ctet=0.d0
xm=xm1reac*convm
if(nvmax.gt.nvini)then
write(6,*)' nvmax= ',nvmax,' changed to nvini= ',nvini
nvmax=nvini
endif
*b) potential determination
do ielec=1,nelecmax
write(6,*)'---------> Ielectronic = ',ielec
call potelebond(r,rg,ctet,potmat,nelec,nelecmax)
rrefA(ielec)=r
rrefA(ielec)=rrefA(ielec)*convl
rref=rrefA(ielec)/convl
be=0.5d0/rref/rref/xm1reac/convm
be=be/conve
if(idproc.eq.0)then
write(6,*)' Be (eV) = ',be/8065.5d0
& ,' r_e(Angs.)= ',rrefA(ielec)
& ,' V_e (eV)= ',potmat(ielec,ielec)/conve/ev2cm
endif
*c) Loop in rotational quantum number
do j=jini,jmax
if(idproc.eq.0)write(6,*)' ** j= ',j,' **'
*d) eigenvalues and eigenfunctions
noBCstates(j,ielec)=nvmax
do iv=nvini,nvmax
xl=0.5d0*dble(j*(j+1))/xm
e2=xl/r/r+potmat(ielec,ielec)
ediat(iv,j,ielec)=e2/conve*conve1
do ir1=1,npun1
fd(ir1,iv,j,ielec)=1.d0
enddo
write(6,'(2(2x,i4),4(2x,e15.7))')iv,kv
& ,e2/conve/eV2cm
call flush(6)
enddo ! iv=nvini=nvmax
enddo ! j
enddo ! ielec
ediatref=0.d0
ediatref=ediat(nvref,jref,ielecref)
write(6,*)' reference energy in reactants= '
& ,ediatref/conve1/ev2cm
if(idproc.eq.0)then
open(10,file='func/eref',status='new')
write(10,*)ediatref
close(10)
endif
! writing reactants functions
if(idproc.eq.0)then
open(10,file='func/bcwf',status='new')
do ielec=1,nelecmax
do j=jini,jmax
noBCstates(j,ielec)=nvmax
write(10,*)ielec,j,noBCstates(j,ielec)
do iv=nvini,noBCstates(j,ielec)
write(10,*)iv,ediat(iv,j,ielec)
do ir1=1,npun1
write(10,*)fd(ir1,iv,j,ielec)
enddo
enddo
enddo
enddo
close(10)
endif
! dealocating
! deallocate(noBCstates,ediat,fd)
return
1100 format(2x,'v= ',i2,2x,'n.nodes= ',i2,2x,'E(approx)= ',d15.7,
& 2x,'E(exact)= ',d15.7)
9994 format(2x,'v= ',i2,2x,'E= ',d15.7,2x,'B= ',d15.7)
end subroutine radial_functions01eq_write
!--------------------------------------------------
!--------------------------------------------------
subroutine product_radialf_write
use mod_gridYpara_01y2
use mod_pot_01y2
implicit none
include "mpif.h"
real*8 :: potmatrix(n2prod1,nelecmax,nelecmax)
& ,potmat(nelecmax,nelecmax)
& ,fun(n2prod1,nelecmax,nviniprod:nvmaxprod)
& ,eval(nviniprod:nvmaxprod)
& ,T(nelecmax,nelecmax),eigen(nelecmax)
real*8 :: rmis,rfin,ah,rg,ctet,xm,xz,r,xnorm
integer :: ierror,ir,ie,je,j,iv,ielec,ir2
allocate(ediatprod(nviniprod:nvmaxprod,jiniprod:jmaxprod)
& ,fdprod(n2prod1,nviniprod:nvmaxprod,jiniprod:jmaxprod,nelecmax)
& ,noBCprod(jiniprod:jmaxprod)
& , stat=ierror)
nointegerproc_mem=nointegerproc_mem+(jmaxprod-jiniprod+1)
norealproc_mem=norealproc_mem
& +(nvmaxprod-nviniprod+1)*(jmaxprod-jiniprod+1)
& +(nvmaxprod-nviniprod+1)*(jmaxprod-jiniprod+1)*n2prod1*nelecmax
write(6,*)'norealproc_mem= ',norealproc_mem
write(6,*)'nointegerproc_mem= ',nointegerproc_mem
call flush(6)
write(6,*)
write(6,*)" ** product BC^j(k) (02 fragments) wvf energies",
& " expanded in all elec. states **"
write(6,*)
!a) grid determination (in a.u.: de rest is in zots)
rmis=rmis2/convl
ah=ah2/convl
rg=100.d0
ctet=0.d0
xm=xm1prod*convm
!b) potential determination
if(idproc.eq.0)then
open(11,file='potadi-prod02.dat',status='unknown')
open(10,file='potdia-prod02.dat',status='unknown')
endif
do ir=1,n2prod1
r=rmis+dble(ir-1)*ah
call potelebond(rg,r,ctet,potmat,nelec,nelecmax)
do ie=1,nelec
do je=1,nelec
potmatrix(ir,ie,je)=potmat(ie,je)
enddo
enddo
call diagon(potmat,nelec,nelecmax,T,eigen)
if(idproc.eq.0)then
write(10,'(100(1x,e15.7))')r*convl
& ,(potmatrix(ir,ie,ie)/conve/ev2cm,ie=1,nelec)
write(11,'(100(1x,e15.7))')r*convl
& ,(eigen(ie)/conve/ev2cm,ie=1,nelec)
endif
enddo
rfin=rmis+dble(n2prod1-1)*ah
if(idproc.eq.0)then
close(10)
close(11)
endif
!c) Loop in rotational quantum number
do j=jiniprod,jmaxprod
if(idproc.eq.0)write(6,*)' ** j= ',j,' **'
!d) eigenvalues
call bndbcele(Eval,fun,potmatrix,xm
& ,rmis,rfin,nviniprod,nvmaxprod,j,n2prod1,nelec)
!e) eigenfunctions
do iv=nviniprod,nvmaxprod
xnorm=0.d0
ediatprod(iv,j)=eval(iv)/conve*conve1
do ielec=1,nelec
do ir2=1,n2prod1
fdprod(ir2,iv,j,ielec) = fun(ir2,ielec,iv)
& * dsqrt(ah2/convl)
xnorm=xnorm+fdprod(ir2,iv,j,ielec)**2
enddo
enddo
xnorm=xnorm
write(6,'(1(2x,i4),4(2x,e15.7))')iv
& ,ediatprod(iv,j)/conve1/eV2cm,xnorm
call flush(6)
enddo ! iv
ielec=1
noBCprod(j)=nvmaxprod
enddo ! j
! reference energy for iprod.eq.1
ediatref=ediatprod(nvref,jref)
if(iprod.eq.1)then
write(6,*)' reference energy in products= '
& ,ediatref/conve1/8065.5d0
if(idproc.eq.0)then
open(10,file='func/eref',status='new')
write(10,*)ediatref
close(10)
endif
endif
! writing products functions
if(idproc.eq.0)then
open(10,file='func/prodwf',status='new')
do j=jiniprod,jmaxprod
write(10,*)j,noBCprod(j),n2prod1,nelecmax
do iv=nviniprod,noBCprod(j)
write(10,*)iv,ediatprod(iv,j)
do ir2=1,n2prod1
write(10,*)(fdprod(ir2,iv,j,ielec),ielec=1,nelecmax)
enddo
enddo
enddo
close(10)
do j=jiniprod,jiniprod
do iv=nviniprod,noBCprod(j)
write(name,'("wv02-v",i2.2,"j0.dat")')iv
open(10,file=name,status='new')
write(10,*)iv,ediatprod(iv,j)/conve/ev2cm
do ir2=1,n2prod1
r=rmis2+dble(ir2-1)*ah2
write(10,*)r
& ,(fdprod(ir2,iv,j,ielec),ielec=1,nelecmax)
enddo
close(10)
enddo
enddo
endif
! deallocate matrices
! deallocate(noBCprod,ediatprod,fdprod)
return
1100 format(2x,'v= ',i2,2x,'E(eV)= ',d15.7,
& 2x,'Norm= ',d15.7)
9994 format(2x,'v= ',i2,2x,'E= ',d15.7,2x,'B= ',d15.7)
end subroutine product_radialf_write
!--------------------------------------------------
subroutine product_radialf_read
use mod_gridYpara_01y2
use mod_pot_01y2
implicit none
include "mpif.h"
integer :: ierror,ielec,j,iv,ir2,iielec,jj,iiv,nn2prod1,nnelec
real*8 :: r2,xnorm
allocate(ediatprod(nviniprod:nvmaxprod,jiniprod:jmaxprod)
& ,fdprod(n2prod1,nviniprod:nvmaxprod,jiniprod:jmaxprod,nelecmax)
& ,noBCprod(jiniprod:jmaxprod)
& , stat=ierror)
nointegerproc_mem=nointegerproc_mem+(jmaxprod-jiniprod+1)
norealproc_mem=norealproc_mem
& +(nvmaxprod-nviniprod+1)*(jmaxprod-jiniprod+1)
& +(nvmaxprod-nviniprod+1)*(jmaxprod-jiniprod+1)*n2prod1*nelecmax
write(6,*)' in product_radialf_read '
& ,' norealproc_mem=',norealproc_mem
& ,' nointegerproc_mem=',nointegerproc_mem
& ,' memory(Gb)= '
& ,dble(nointegerproc_mem*4+norealproc_mem*8)*1.d-9
call flush(6)
*** Reading 02 wavefunctions ()
********************************
write(6,*)
write(6,*)" *************************************"
write(6,*)" ** Reading 02 product BC^j(k) wvf **"
write(6,*)" ** expanded in all elec. states. **"
write(6,*)" *************************************"
write(6,*)
fdprod(:,:,:,:)=0.d0
open(10,file='../func/prodwf',status='old')
do j=jiniprod,jmaxprod
read(10,*)jj,noBCprod(j),nn2prod1,nnelec
if(nvmaxprod.lt.noBCprod(j))then
write(6,*)' nvmaxprod = ',nvmaxprod
& ,'<noBCprod(j)=',noBCprod(j)
& ,' in ../func/prodwf: please increase it input.dat'
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
if(nn2prod1.ne.n2prod1)then
write(6,*)' in product_radialf_read '
write(6,*)' in file ../func/prodwf '
write(6,*)' n2prod1= ',nn2prod1
write(6,*)' while in input.dat = ',n2prod1
call flush(6)
call MPI_BARRIER(MPI_COMM_WORLD, ierror)
stop
endif
do iv=nviniprod,noBCprod(j)
read(10,*)iiv,ediatprod(iv,j)
xnorm=0.d0