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dipole.f90
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dipole.f90
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module dipole
use accuracy, only : hik, ik, rk, ark, cl, out, vellgt, planck, avogno, boltz, pi, small_
use diatom_module,only : job,Intensity,quantaT,eigen,basis,Ndipoles,dipoletm,duo_j0,fieldT,poten,three_j,jmin_global
use timer, only : IOstart,Arraystart,Arraystop,ArrayMinus,Timerstart,Timerstop,MemoryReport, &
TimerReport,memory_limit,memory_now
use symmetry, only : sym,correlate_to_Cs
private
public dm_tranint
real(rk),allocatable,save :: dipole_me(:, :)
type DmatT
real(rk),pointer :: mat(:,:,:)
end type DmatT
type DimatT
integer(ik),pointer :: imat(:,:,:)
end type DimatT
type DkmatT
integer(ik),pointer :: kmat(:,:)
end type DkmatT
!
type ElevelT
integer(ik) :: jind ! J index
integer(ik) :: igamma
integer(ik) :: ilevel
end type ElevelT
!
type dipoleT
real(rk),pointer :: rot(:,:,:,:,:)
end type dipoleT
integer(ik) :: Neigenlevels
!
type(ElevelT),allocatable :: Elevel(:)
!
type(dipoleT),allocatable :: wigner(:,:) ! Rotational component of the dipole moment matrix elements
!type(IntensityT),save :: intensity
contains
subroutine dm_tranint
! compute partition function, electric dipole transition moments, linestrength, and intensities
integer(ik) :: info
integer(ik) :: nJ, jind
real(rk), allocatable :: Jval(:),q_part(:,:)
real(rk) :: Jval_,Jval_min,Jmin, Jmax,exp_en, part, beta, energy
integer(ik) :: ilevel, irrep,igamma,isym,istate,parity_gu
integer(ik) :: iverbose = 4
! initialize array of J values
! J=0 is always present no matter if we use it in intensity calcs or not.
!call define_jlist(Jval)
!
Jmin = minval(intensity%J(1:2))
Jmax = maxval(intensity%J(1:2))
!
Jmin = max(jmin_global,Jmin)
!
! This is the lowest possible J, 0 or 0.5 to make sure all computed energies J>0 are included into
! the line list for any intensity%J in order to guarantee consistent Energy list numbering
Jval_min = 0 ; if (mod(nint(2.0_rk*job%j_list(1)),2)/=0) Jval_min = 0.5
Jval_min = max(jmin_global,Jval_min)
!
Jval_ = Jval_min
nJ = 1
do while (Jval_<Jmax)
Jval_ = Jval_ + 1.0_rk
nJ = nJ + 1
enddo
!
allocate(Jval(nJ), stat = info)
if (info /= 0) stop 'dm_tranint allocation error: Jval - out of memory'
!
allocate(q_part(20,nJ), stat = info)
if (info /= 0) stop 'dm_tranint allocation error: q_part - out of memory'
!
Jval_ = Jval_min
jind = 1
Jval(jind) = Jval_
do while (Jval_<Jmax)
jind = jind + 1
Jval_ = Jval_ + 1.0_rk
Jval(jind) = Jval_
end do
!
call duo_j0(iverbose,Jval)
!
!call Sort_levels(iverbose,nJ, Jval(1:nJ))
!
! update ZPE if not provided as part of the intensity input
!
if (job%shift_to_zpe) then
!
do jind = 1,nJ
!
Jval_ = Jval(jind)
!
do igamma = 1,sym%NrepresCs
!
do ilevel = 1,eigen(jind,igamma)%Nlevels
!
energy = eigen(jind,igamma)%val(ilevel)
!
intensity%zpe = min(intensity%zpe,energy)
!
enddo
!
enddo
end do
!
if (iverbose>=4) write(out,"(/'Partition funciton = ',f18.4,' T = ',f12.2)") intensity%part_func,intensity%temperature
!
endif
!
select case (trim(intensity%action))
!
case('ABSORPTION', 'EMISSION', 'TM')
!
! read contraction indexes (icase,ilambda) for all J specified
!
!call read_contrind(nJ, Jval(1:nJ))
!
!if (allocated(bset_contr)) deallocate(bset_contr)
!allocate(bset_contr(0:njval), stat = info)
!if (info /= 0) stop 'read_contr_ind allocation error: bset_contr - out of memory'
!
!bset_contr(0)%Ndimen = Ntotalvib
!bset_contr(0)%Ntotal = Ntotalvib
!
!allocate(bset_contr(0)%icontr(Ntotalvib),stat = info)
!call ArrayStart('bset_contr',info,1,4)
!
!do iJ = 1,nJ
! !
! !bset_contr(iJ)%jval = jval(iJ)
! !
! Jrot = Jval(iJ)
! !
! ! CHECK SIZE OF ICONTR AND ALLOCATE IT???
! !
! Ndimen = eigen(iJ)%Ndimen
! Nlevels = eigen(iJ)%Nlevels
! !
! !allocate(bset_contr(iJ)%icontr(Ndimen),stat = info)
! !call ArrayStart('bset_contr',info,1,4)
! !
! !call check_point_eigenvectors('READ',iverbose,Jrot,Ntotal,bset_contr(iJ)%icontr)
! bset_contr(iJ)%Nlevels = Ntotal
! !
!enddo
!
! find correlation between indexes for J = 0 and J > 0
! We need this because the contracted matrix elements of the
! dipole moment are computed on the J=0 conatracted basis functions.
! When J/=0 the numbering (bookkeeping) of these basis set has changed and
! we need to find the correlation between the bookkeepings.
!
!call index_correlation(nJ, Jval(1:nJ))
!
! read eigenvalues and their labeling, i.e. description;
! initialize file-units for reading eigenvectors
!
call Sort_levels(iverbose,nJ, Jval(1:nJ))
!
!restore vibrational contracted matrix elements
!for all dipole moment vector components
!
!call check_point_dipoles('READ',iverbose,totalroots)
!
! Run intensity simulations
!
beta = planck * vellgt / (boltz * intensity%temperature)
!
! Compute part-func if not given
!
if (intensity%part_func<small_) then
!
intensity%part_func = 0
!
do jind = 1,nJ
!
Jval_ = Jval(jind)
!
do igamma = 1,sym%NrepresCs
!
do ilevel = 1,eigen(jind,igamma)%Nlevels
!
energy = eigen(jind,igamma)%val(ilevel)
irrep = eigen(jind,igamma)%quanta(ilevel)%igamma
!
! for homonuclear symmetries Nrepres = 4 and the irrep can be reconstucted baed on the parity and g/u:
istate = eigen(jind,igamma)%quanta(ilevel)%istate
parity_gu = poten(istate)%parity%gu
isym = correlate_to_Cs(igamma,parity_gu)
!
exp_en = exp(-(energy - intensity%ZPE) * beta)
!
intensity%part_func = intensity%part_func + intensity%gns(isym)*(2.0_rk*Jval_+1.0_rk) * exp_en
!
enddo
!
enddo
end do
!
if (iverbose>=4) write(out,"(/'Partition funciton = ',f18.4,' T = ',f12.2)") intensity%part_func,intensity%temperature
!
endif
!
call dm_intensity(Jval,iverbose)
!
write(out, '(/a)') 'done'
!
!compute partition function
!
case('PARTFUNC')
!
write(out, '(/a)') 'compute partition function'
!
beta = planck * vellgt / (boltz * intensity%temperature)
!
!loop ove J values
!
q_part = 0
!
do jind = 1,nJ
!
Jval_ = Jval(jind)
!
do igamma = 1,sym%NrepresCs
!
do ilevel = 1,eigen(jind,igamma)%Nlevels
!
energy = eigen(jind,igamma)%val(ilevel)
irrep = eigen(jind,igamma)%quanta(ilevel)%igamma
!
! for homonuclear symmetries Nrepres = 4 and the irrep can be reconstucted baed on the parity and g/u:
istate = eigen(jind,igamma)%quanta(ilevel)%istate
parity_gu = poten(istate)%parity%gu
isym = correlate_to_Cs(igamma,parity_gu)
!
exp_en = exp(-(energy - intensity%ZPE) * beta)
!
q_part(irrep,jind) = q_part(irrep,jind) + intensity%gns(isym)*(2.0_rk*Jval_+1.0_rk) * exp_en
!
enddo
!
enddo
end do
!
part = sum(q_part(:,:))
!
do jind=1,nJ
do irrep = 1,sym%NrepresCs
write(out, '(i4,1x,f18.1,1x,es16.8)') irrep,Jval(jind),q_part(irrep,jind)
enddo
enddo
!
write(out, '(es16.8)') part
!
end select
!
call MemoryReport
!
call TimerReport
!
end subroutine dm_tranint
!
!
function cg(j0, k0, dj, dk)
! return values for some CG coeeficients
! j0 and k0 are j" and k" (initial state)
! j0 + dj and k0 + dk are j' and k' (final state)
! compute <j0 k0, 1 dk|j0+dj k0+dk>
integer(ik), intent(in) :: j0, k0, dj, dk
real(rk) :: cg
real(rk) :: j, m
j = real(j0, kind = rk)
m = real(k0 + dk, kind = rk)
cg = 0.0_rk
if (dj == 0 .and. dk == 0) cg = m / sqrt(j * (j + 1.0_rk))
if (dj == 0 .and. dk == 1) cg = -sqrt((j + m) * (j - m + 1.0_rk) / (2.0_rk * j * (j + 1.0_rk)))
if (dj == 0 .and. dk == -1) cg = sqrt((j - m) * (j + m + 1.0_rk) / (2.0_rk * j * (j + 1.0_rk)))
if (dj == 1 .and. dk == 0) cg = sqrt((j - m + 1.0_rk) * (j + m + 1.0_rk) / ((2.0_rk * j + 1.0_rk) * (j + 1.0_rk)))
if (dj == 1 .and. dk == 1) cg = sqrt((j + m) * (j + m + 1.0_rk) / ((2.0_rk * j + 1.0_rk) * (2.0_rk * j + 2.0_rk)))
if (dj == 1 .and. dk == -1) cg = sqrt((j - m) * (j - m + 1.0_rk) / ((2.0_rk * j + 1.0_rk) * (2.0_rk * j + 2.0_rk)))
if (dj == -1 .and. dk == 0) cg =-sqrt((j - m) * (j + m) / (j * (2.0_rk * j + 1.0_rk)))
if (dj == -1 .and. dk == 1) cg = sqrt((j - m) * (j - m + 1.0_rk) / (2.0_rk * j * (2.0_rk * j + 1.0_rk)))
if (dj == -1 .and. dk == -1) cg = sqrt((j + m + 1.0_rk) * (j + m) / (2.0_rk * j * (2.0_rk * j + 1.0_rk)))
return
end function cg
!
! Electric dipole moment intensities and transition moments calculations
!
subroutine dm_intensity(Jval,iverbose)
!
implicit none
!
real(rk),intent(in) :: Jval(:)
integer(ik),intent(in) :: iverbose
integer(ik) :: nJ,dimenmax
integer(ik) :: ilevelI, ilevelF
integer(ik) :: nlevelsG(sym%Nrepresen)
integer(ik) :: info,indI,indF,itransit,Ntransit,Nrepresen
integer(ik) :: igammaI,igammaF
integer(ik) :: dimenI,dimenF,nmax,parity_gu,isymI,isymF
real(rk) :: energyI, energyF, nu_if,linestr,ener_,linestr2
real(rk) :: tm,jI,jF,ddot
logical :: passed,passed_
real(rk), allocatable :: vecI(:), vecF(:)
real(rk),allocatable :: half_linestr(:)
!
integer(ik) :: jind,nlevels
!
integer(ik) :: iroot,NlevelsI,NlevelsF,nlower,k,k_,iLF,iflag_rich
!
integer(ik) :: igamma_pair(sym%Nrepresen),igamma,istateI,istateF,ivibI,ivibF,ivI,ivF,ilambdaI,ilambdaF,iparityI,itau
integer(ik) :: ivF_,ilambdaF_
real(rk) :: spinI,spinF,omegaI,omegaF,sigmaI,sigmaF,sigmaF_,omegaF_,spinF_
integer(hik) :: matsize
!
character(len=1) :: branch,ef,pm
character(len=2) :: dir
character(len=10) :: statename
!
type(quantaT),pointer :: quantaI,quantaF
!
real(rk) :: boltz_fc, beta, intens_cm_mol, emcoef, A_coef_s_1, A_einst, absorption_int,lande
!
character(len=130) :: my_fmt !format for I/O specification
integer :: ndecimals
integer(ik) :: enunit,transunit
character(len=cl) :: filename,ioname
!
logical :: integer_spin = .true.
!
integer(ik) :: alloc_p
!
integer(ik) :: Jmax_,ID_J,nMs
real(rk) :: J_
character(len=12) :: char_Jf,char_Ji,char_LF
integer(ik),allocatable :: richunit(:,:,:)
!
call TimerStart('Intensity calculations')
!
if (sym%maxdegen>2) then
!
write(out,"('dm_intensity: this procedure has not been tested for the symmetries with degeneracies higher than 2')")
!stop 'dm_intensity was not tested for present symmetry'
!
endif
!
Nrepresen = sym%NrepresCs
!
beta = planck * vellgt / (boltz * intensity%temperature)
intens_cm_mol = 8.0d-36*pi**3 / (3.0_rk * planck * vellgt)
emcoef = planck*vellgt/(4.0_rk*pi)
A_coef_s_1 =64.0d-36 * pi**4 / (3.0_rk * planck)
!
nJ = size(Jval)
!
! Prepare the list of units with the stored eigenvectors
!
!allocate(Jeigenvec_unit(nJ), stat = info)
!if (info /= 0) stop 'dm_tranint allocation error: Jeigenvec_unit - out of memory'
!
!do jind=1,nJ
! Jeigenvec_unit(jind) = TReigenvec_unit(jind,Jval)
!enddo
!
! open units for the line list in the exomol format
if (trim(intensity%linelist_file)/="NONE") then
!
filename = trim(intensity%linelist_file)//'.states'
write(ioname, '(a, i4)') 'Energy file '
call IOstart(trim(ioname),enunit)
open(unit = enunit, action = 'write',status='replace' , file = filename)
!
filename = trim(intensity%linelist_file)//'.trans'
write(ioname, '(a, i4)') 'Transition file '
call IOstart(trim(ioname),transunit)
open(unit = transunit, action = 'write',status='replace' , file = filename)
!
if ( intensity%matelem ) then
!
Jmax_ = nint(maxval(Jval(:)))
!
allocate(richunit(nJ,nJ,3))
!
do indI = 1, nJ
!
jI = Jval(indI)
write(char_jI,'(i12)') nint(jI)
do indF = 1, nJ
!
jF = Jval(indF)
!
! selection rules: Delta J<=1
!
if (nint(abs(jI-jF))>1.or.nint(jI+jF)==0) cycle
!
write(char_Jf,'(i12)') nint(jF)
!
! three cartesian LF-components
do iLF = 1,3
!
write(char_LF,'(i12)') iLF
!
filename = &
"matelem_MU_"//trim(adjustl(char_LF))//"_j"//trim(adjustl(char_jI))//"_j"//trim(adjustl(char_jF))//"_b1.rchm"
!
call IOstart(trim(filename),richunit(indI,indF,iLF))
!
open(unit = richunit(indI,indF,iLF), action = 'write',status='replace' , file = filename)
!
! this flag is 0 for real M-values, 1 for imaginary and -1 for i**2
iflag_rich = 0 ; if (iLF==2) iflag_rich = 1
!
write(richunit(indI,indF,iLF),"('Start richmol format')")
write(richunit(indI,indF,iLF),"(' 1',1x,i3)") iflag_rich
write(richunit(indI,indF,iLF),"('LF-block')")
!
! count the number of M-elemints
call do_LF_matrix_elements(iLF,richunit(indI,indF,iLF),jI,jF,nMs)
write(richunit(indI,indF,iLF),"(i7)") nMs
call do_LF_matrix_elements(iLF,richunit(indI,indF,iLF),jI,jF)
!
write(richunit(indI,indF,iLF),"('MF-block')")
!
enddo
enddo
enddo
endif
!
endif
!
! maximal size of basis functions
!
dimenmax = 0
!
!loop over J quantities
!
do jind = 1, nJ
do igamma=1,Nrepresen
!
! Estimate the maximal size of the basis functions.
!
dimenmax = max(dimenmax,eigen(jind,igamma)%Ndimen)
!
enddo
enddo
!
Nmax = nint(Jval(nJ))+1
!
! in the case of the proper rotatonal symmetry the matrix elements of the
! wigner matrix have to be computed using the correspoding symmetrization
! transformation derived here. they will be used together with the
! vibrational matrix elements of the dipole moment when evaluating
! line strengthes using eigenvectos.
!
!if (job%rotsym_do) call conctraced_rotational_dipole(nJ, jval, jmax, threej)
!
!allocate arrays for eigenvectors and coefficients
!
! First we count transitions to be calculated. It will help us to keep track of the
! calculation progress.
!
Ntransit = 0
!
!number of initial states
!
nlevels = Neigenlevels
!
! For a given symmetry igamma with some gns(igamma) we find its counterpart jgamma/=igamma
! having the same gns(jgamma). We assume that there is only one such pair
! in case of absorption or emission calcs.
!
call find_igamma_pair(igamma_pair)
!
call TimerStart('Intens_Filter-1')
!
! loop over initial states
!
ener_ = 0
!
nlower = 0
iroot = 0
!
do indI = 1, nJ
!
! rotational quantum number
!
jI = Jval(indI)
!
do igammaI=1,Nrepresen
!
nlevelsI = eigen(indI,igammaI)%Nlevels
!
!omp parallel do private(ilevelI,jI,energyI,igammaI,quantaI,ilevelF,jF,energyF,igammaF,quantaF,passed) &
! & schedule(guided) reduction(+:Ntransit,nlevelI)
do ilevelI = 1, nlevelsI
!
!energy energy and and quanta of the initial state
!
energyI = eigen(indI,igammaI)%val(ilevelI)
!
istateI = eigen(indI,igammaI)%quanta(ilevelI)%istate
parity_gu = poten(istateI)%parity%gu
isymI = correlate_to_Cs(igammaI,parity_gu)
!
call energy_filter_lower(jI,energyI,passed)
!
if (.not.passed) cycle
!
nlower = nlower + 1
!
do indF = 1, nJ
!
! rotational quantum number
!
jF = jval(indF)
!
do igammaF=1,Nrepresen
!
nlevelsF = eigen(indF,igammaF)%Nlevels
!
!call Jgamma_filter(jI,jF,igammaI,igammaF,igamma_pair,passed)
!
!if (.not.passed) cycle
!
!omp parallel do private(ilevelI,jI,energyI,igammaI,quantaI,ilevelF,jF,energyF,igammaF,quantaF,passed) &
! & schedule(guided) reduction(+:Ntransit,nlevelI)
do ilevelF = 1, nlevelsF
!
!energy and and quanta of the final state
!
energyF = eigen(indF,igammaF)%val(ilevelF)
!
istateF = eigen(indF,igammaF)%quanta(ilevelF)%istate
parity_gu = poten(istateF)%parity%gu
isymF = correlate_to_Cs(igammaF,parity_gu)
!
call intens_filter(jI,jF,energyI,energyF,isymI,isymF,igamma_pair,passed)
!
if (passed) then
!
Ntransit = Ntransit + 1
!
endif
!
enddo
enddo
enddo
!
enddo
!
enddo
enddo
!omp end parallel do
!
call TimerStop('Intens_Filter-1')
!
!
!loop over final states -> count states for each symmetry
!
nlevelsG = 0
!
! guessing if this is a half-integer spin case
if (mod(eigen(1,1)%quanta(1)%imulti,2)==0) integer_spin = .false.
!
allocate(vecI(dimenmax), stat = info)
call ArrayStart('intensity-vecI',info,size(vecI),kind(vecI))
!
do indI = 1, nJ
!
! rotational quantum number
!
jI = jval(indI)
!
J_ = -1 ! For RichMol count
!
do igammaI=1,Nrepresen
!
nlevelsI = eigen(indI,igammaI)%Nlevels
!
dimenI = eigen(indI,igammaI)%Ndimen
!
!
!omp parallel do private(ilevelI,jI,energyI,igammaI,quantaI,ilevelF,jF,energyF,igammaF,quantaF,passed) &
! & schedule(guided) reduction(+:Ntransit,nlevelI)
do ilevelI = 1, nlevelsI
!
!energy energy and and the symmetry of the state
!
energyI = eigen(indI,igammaI)%val(ilevelI)
!
istateI = eigen(indI,igammaI)%quanta(ilevelI)%istate
parity_gu = poten(istateI)%parity%gu
! Obtain the C2v/Cs symmetry
isymI = correlate_to_Cs(igammaI,parity_gu)
!
! ignore states with zero nuclear weight
if (intensity%gns(isymI)<small_) cycle
!
iroot = iroot + 1
eigen(indI,igammaI)%quanta(ilevelI)%iroot = iroot
!
if (trim(intensity%linelist_file)/="NONE") then
!
!dimension of the bases for the initial states
!
!energy, quanta, and gedeneracy order of the initial state
quantaI => eigen(indI,igammaI)%quanta(ilevelI)
ivibI = quantaI%ivib
ivI = quantaI%v
sigmaI = quantaI%sigma
spinI = quantaI%spin
ilambdaI = quantaI%ilambda
omegaI = quantaI%omega
iparityI = quantaI%iparity
statename = trim(quantaI%name)
!
! reconstruct the +/- and e/f parities:
!
pm = "+" ; if (iparityI==1) pm = "-"
ef = "e" ;
!
if ( mod( nint( 2.0*jI ),2 )==1 ) then
itau = mod( nint( jI-0.5 ),2 )
else
itau = mod( nint( jI ),2 )
endif
!
if (itau==iparityI) then
ef = "e"
else
ef = "f"
endif
!
! ndecimals contains the number of decimal digits to print for energy levels
! we use 6 decimals for energy levels up to 100,000 cm-1, then sacrify more and more decimals
! to make larger numbers fit in 12 spaces.
! The present format works for energy levels larger than -10000 cm-1 and less than 1e11 cm-1
! By Lorenzo Lodi
ndecimals=6-max(0, int( log10(abs(energyI-intensity%ZPE)+1.d-6)-4) )
!
!Mikhail Semenov: Lande g-factor for the selected eigenstate
!
if (intensity%lande_calc) then
!
lande = 0
!
vecI(1:dimenI) = eigen(indI,igammaI)%vect(1:dimenI,ilevelI)
!
!do k = 1,dimenI
! !
! omegaF = basis(indI)%icontr(k)%omega
! sigmaF = basis(indI)%icontr(k)%sigma
! ilambdaF = basis(indI)%icontr(k)%ilambda
! !
! if ( Ji > 0) then
! !
! lande = lande + vecI(k)**2*( omegaF+sigmaF )*omegaF/real(Ji*(Ji + 1),rk)
! !
! endif
! !
!enddo
!
! This version of Lande factor takes into account the non-diagonal Sigma/Sigma+/-1 terms
!
if (Ji>0) then
!
do k = 1,dimenI
!
omegaF = basis(indI)%icontr(k)%omega
sigmaF = basis(indI)%icontr(k)%sigma
ilambdaF = basis(indI)%icontr(k)%ilambda
spinF = basis(indI)%icontr(k)%spin
ivF = basis(indI)%icontr(k)%ivib
!
do k_ = 1,dimenI
!
omegaF_ = basis(indI)%icontr(k_)%omega
sigmaF_ = basis(indI)%icontr(k_)%sigma
ilambdaF_ = basis(indI)%icontr(k_)%ilambda
spinF_ = basis(indI)%icontr(k_)%spin
ivF_ = basis(indI)%icontr(k_)%ivib
!
if (ilambdaF/=ilambdaF_.or.nint(spinF-spinF_)/=0.or.ivF/=ivF_) cycle
!
if ( k==k_ ) then
!
! g_e = 2.0023
!
lande = lande + vecI(k)*vecI(k)*( real(ilambdaF,rk)+2.0023_rk*sigmaF )*omegaF
!
elseif (nint(abs(sigmaF_-sigmaF))==1) then
!
lande = lande + vecI(k)*vecI(k_)*&
sqrt( spinF*(spinF+1.0_rk)-sigmaF*(sigmaF+sigmaF_-sigmaF) )*&
sqrt( Ji*(Ji+1.0_rk)-omegaF*(omegaF+omegaF_-omegaF) )*2.002319_rk/2.0_rk
!
endif
!
enddo
!
enddo
!
lande = lande/( Ji*(Ji + 1.0_rk) )
!
endif
!
if (integer_spin) then
!
write(my_fmt,'(A,i0,a)') "(i12,1x,f12.",ndecimals,",1x,i6,1x,i7,1x,f13.6,1x,a1,1x,a1,1x,a10,1x,i3,1x,i2,2i8)"
write(enunit,my_fmt) &
iroot,energyI-intensity%ZPE,nint(intensity%gns(isymI)*( 2.0_rk*jI + 1.0_rk )),nint(jI),&
lande,pm,ef,statename,ivI,(ilambdaI),nint((sigmaI)),nint((omegaI))
!
else
!
write(my_fmt,'(A,i0,a)') "(i12,1x,f12.",ndecimals,",1x,i6,1x,f7.1,1x,f13.6,1x,a1,1x,a1,1x,a10,1x,i3,1x,i2,2f8.1)"
write(enunit,my_fmt) &
iroot,energyI-intensity%ZPE,nint(intensity%gns(isymI)*( 2.0_rk*jI + 1.0_rk )),jI,&
lande,pm,ef,statename,ivI,(ilambdaI),(sigmaI),(omegaI)
!
endif
!
elseif ( intensity%matelem ) then
!
ndecimals=6-max(0, int( log10(abs(energyI-intensity%ZPE)+1.d-6)-4) )
!
if (nint(2*Ji)/=nint(2*J_)) then
!
J_ = Ji
ID_J = 0
!
endif
!
ID_J = ID_J + 1
quantaI%iJ_ID = ID_J
!
if (integer_spin) then
!
write(my_fmt,'(A,i0,a)') "(i7,1x,i12,1x,i1,1x,i2,1x,f12.",ndecimals,",1x,i7,1x,i6,1x,i4,1x,i4,1x,a1,1x,a10)"
write(enunit,my_fmt) &
nint(J_),ID_J,iparityI+1,1,energyI-intensity%ZPE,nint((omegaI)),&
ivI,(ilambdaI),nint((sigmaI)),pm,statename
!
else
!
stop 'not tested'
!
write(my_fmt,'(A,i0,a)') "(i12,1x,f12.",ndecimals,",1x,i6,1x,f7.1,1x,a1,1x,a1,1x,a10,1x,i3,1x,i2,2f8.1)"
write(enunit,my_fmt) &
iroot,energyI-intensity%ZPE,nint(intensity%gns(isymI)*( 2.0_rk*jI + 1.0_rk )),jI,&
pm,ef,statename,ivI,(ilambdaI),(sigmaI),(omegaI)
!
endif
!
else
!
ndecimals=6-max(0, int( log10(abs(energyI-intensity%ZPE)+1.d-6)-4) )
if (integer_spin) then
!
write(my_fmt,'(A,i0,a)') "(i12,1x,f12.",ndecimals,",1x,i6,1x,i7,1x,a1,1x,a1,1x,a10,1x,i3,1x,i2,2i8)"
write(enunit,my_fmt) &
iroot,energyI-intensity%ZPE,nint(intensity%gns(isymI)*( 2.0_rk*jI + 1.0_rk )),nint(jI),&
pm,ef,statename,ivI,(ilambdaI),nint((sigmaI)),nint((omegaI))
!
else
!
write(my_fmt,'(A,i0,a)') "(i12,1x,f12.",ndecimals,",1x,i6,1x,f7.1,1x,a1,1x,a1,1x,a10,1x,i3,1x,i2,2f8.1)"
write(enunit,my_fmt) &
iroot,energyI-intensity%ZPE,nint(intensity%gns(isymI)*( 2.0_rk*jI + 1.0_rk )),jI,&
pm,ef,statename,ivI,(ilambdaI),(sigmaI),(omegaI)
!
endif
!
endif
!
endif
!
call energy_filter_upper(jI,energyI,passed)
!
call energy_filter_lower(jI,energyI,passed_)
!
if (.not.passed.and..not.passed_) cycle
!
istateI = eigen(indI,igammaI)%quanta(ilevelI)%istate
parity_gu = poten(istateI)%parity%gu
isymI = correlate_to_Cs(igammaI,parity_gu)
!
nlevelsG(isymI) = nlevelsG(isymI) + 1
!
enddo
enddo
enddo
!
deallocate(vecI)
call ArrayStop('intensity-vecI')
!
if (trim(intensity%linelist_file)/="NONE") close(enunit,status='keep')
!
write(my_fmt,'(A,I0,A)') "('Number of states for each symm = ',", sym%Nrepresen, "i8)"
write(out,my_fmt) nlevelsG(:)
!
matsize = int(sum( nlevelsG(:) ),hik)
!
if (iverbose>=4) write(out,"(/'Dipole moment integration (i)...')")
!
! prescreen all eigenfunctions, compact and store on the disk
!
!call TimerStart('Dipole moment integration (i)')
!
!allocate(vecI(sym%Maxdegen,dimenmax_swap),vecF(sym%Maxdegen,dimenmax), stat = info)
!if (info/=0) stop 'vecI,vecF,icoeffF - out of memory'
!
!allocate(icoeffF(sym%Maxdegen,dimenmax), stat = info)
!
if (Ntransit==0) then
write(out,"('dm_intensity: the transition filters are too tight: no entry')")
stop 'dm_intensity: the filters are too tight'
endif
!
!call TimerStop('Dipole moment integration (i)')
!
write(out,"(/'...done!')")
!
allocate(vecI(dimenmax),vecF(dimenmax), stat = info)
!
call ArrayStart('intensity-vectors',info,size(vecI),kind(vecI))
call ArrayStart('intensity-vectors',info,size(vecF),kind(vecF))
!
! loop over final states -> count states for each symmetry
!
write(my_fmt,'(A,I0,A)') "('Number of states for each symm = ',", sym%Nrepresen, "i8)"
write(out,my_fmt) nlevelsG(:)
!
if (iverbose >= 0) then
write(out,"(' Total number of lower states = ',i8)") nlower
write(out,"(' Total number of transitions = ',i8)") Ntransit
end if
!
if (iverbose >= 0) then
write(out,"(/' Statistical weights gns = ',4f12.1)") intensity%gns(1:)
end if
!
! In order to speed up the line strength evaluation,
! S_if = | <i|mu|f> |^2 = | \sum_{nm} C_in C_fm <n|mu|m> |^2
! in three steps:
! 1. Evaluating the expansion of the i-state
! s_{im} = \sum_{n} C_in <n|mu|m>
! 2. performing the expansion of the final state f:
! s_{if} = \sum_{m} C_fm s_{im}.
! 3. Building S_{if}
! S_{if} = s_{if}^2
!
! The temporaly object s_{im} will be referted to as
! a half-linestrength "half_linestr"
!
allocate(half_linestr(dimenmax),stat=info)
!
call ArrayStart('half_linestr',info,size(half_linestr),kind(half_linestr))
!
! The matrix where some of the eigenvectors will be stored
!
if (iverbose>=5) call MemoryReport
!
write(out,"(/a,a,a,a)") 'Linestrength S(f<-i) [Debye**2],',' Transition moments [Debye],'&
&,'Einstein coefficient A(if) [1/s],','and Intensities [cm/mol]'
!
! Prepare the table header
!
select case (trim(intensity%action))
!
case('ABSORPTION')
!
write(out,"(/t5,'J',t7,'Gamma <-',t18,'J',t21,'Gamma',t27,'Typ',t37,'Ei',t44,'<-',t52,'Ef',t64,'nu_if',&
&8x,'S(f<-i)',10x,'A(if)',12x,'I(f<-i)', &
&7x,'State v lambda sigma omega <- State v lambda sigma omega ')")
dir = '<-'
!
case('EMISSION')
!
write(out,"(/t5,'J',t7,'Gamma ->',t18,'J',t21,'Gamma',t27,'Typ',t37,'Ei',t44,'->',t52,'Ef',t64,'nu_if',&
&8x,'S(i->f)',10x,'A(if)',12x,'I(i->f)', &
&7x,'State v lambda sigma omega -> State v lambda sigma omega ')")
dir = '->'
!
case('TM')
!
write(out,"(/t4,'J',t6,'Gamma <-',t17,'J',t19,'Gamma',t25,'Typ',t35,'Ei',t42,'<-',t52,'Ef',t65,'nu_if',&
&10x,'TM(f->i)')")
!
end select
!
deallocate(vecF)
!
!tid = omp_get_thread_num()
!
!omp parallel private(tid)
! if (tid==0) then
! nprocs_ = omp_get_num_threads()
! endif
!omp end parallel
!
! ---------------------------------
! the actual intensity calculations
! ---------------------------------
!
itransit = 0
!
! loop over initial states
!
do indI = 1, nJ
!
jI = jval(indI)
!
do igammaI=1,Nrepresen
!
nlevelsI = eigen(indI,igammaI)%Nlevels
dimenI = eigen(indI,igammaI)%Ndimen
!
do indF = 1, nJ
!
jF = jval(indF)
if (abs(nint(jI-jF))>1.or.abs(nint(jI+jF))==0) cycle
!
do igammaF=1,Nrepresen
!
!call Jgamma_filter(jI,jF,igammaI,igammaF,igamma_pair,passed)
!if (.not.passed) cycle
!
nlevelsF = eigen(indF,igammaF)%Nlevels
dimenF = eigen(indF,igammaF)%Ndimen
!
!omp parallel do private(ilevelI,jI,energyI,igammaI,quantaI,ilevelF,jF,energyF,igammaF,quantaF,passed) &
! & schedule(guided) reduction(+:Ntransit,nlevelI)
Ilevels_loop : do ilevelI = 1, nlevelsI
!
!energy and and quanta of the final state
!
energyI = eigen(indI,igammaI)%val(ilevelI)
!
!dimension of the bases for the initial states
!
!energy, quanta, and gedeneracy order of the initial state
quantaI => eigen(indI,igammaI)%quanta(ilevelI)
istateI = quantaI%istate
ivibI = quantaI%ivib
ivI = quantaI%v
sigmaI = quantaI%sigma
spinI = quantaI%spin
ilambdaI = quantaI%ilambda
omegaI = quantaI%omega
!
! reconstruct the symmetry for the C2v case which is different from Cs
parity_gu = poten(istateI)%parity%gu
isymI = correlate_to_Cs(igammaI,parity_gu)
!