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RWF.f90
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module RWF
use accuracy, only : hik, ik, rk, ark, cl, out, vellgt, planck, avogno, boltz, pi, small_, aston
use diatom_module,only : job,Intensity,quantaT,eigen,basis,Ndipoles,dipoletm,duo_j0,fieldT,poten,three_j,jmin_global,&
quadrupoletm,nQuadrupoles,grid,kinetic_energy_grid_points,Nestates,Nrefstates,brot,&
matrixT,amass,hstep,vibrational_totalroots, vibrational_contrfunc, vibrational_quantum_number
use timer, only : IOstart,Arraystart,Arraystop,ArrayMinus,Timerstart,Timerstop,MemoryReport, &
TimerReport,memory_limit,memory_now
use symmetry, only : sym,correlate_to_Cs
use lapack,only : lapack_zgesv,lapack_gelss
implicit none
!
private
public Raman_wavefunction
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
type Mat2DT
real(rk),pointer :: matelem(:,:)
end type Mat2DT
integer(ik) :: Neigenlevels
!
type(ElevelT),allocatable :: Elevel(:)
!
type(dipoleT),allocatable :: wigner(:,:) ! Rotational component of the dipole moment matrix elements
!
type(quantaT),allocatable :: quanta_RWF(:)
!
!
!type(IntensityT),save :: intensity
contains
subroutine Raman_wavefunction
! 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 'Raman_wavefunction allocation error: Jval - out of memory'
!
allocate(q_part(20,nJ), stat = info)
if (info /= 0) stop 'Raman_wavefunction 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>=2) write(out,'(/"Zero point energy (ZPE) = ",f18.6," (global zero, used for intensities)")') intensity%ZPE
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 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 rwf_intensity(Jval,iverbose)
!
call rwf_dvr_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 Raman_wavefunction
!
!
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 Raman-Wave-Function intensities and cross section calculations
!
subroutine rwf_intensity(Jval,iverbose)
!
implicit none
!
real(rk),intent(in) :: Jval(:)
integer(ik),intent(in) :: iverbose
integer(ik) :: nJ,dimenmax
integer(ik) :: ilevelI, ilevelF,ilevelR
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,energyR,nu_if,linestr,ener_
real(rk) :: jI,jF,ddot
logical :: passed,passed_
real(rk),allocatable :: vecI(:), vecF(:)
real(rk),allocatable :: half_linestr(:),half_pecme(:)
!
integer(ik) :: jind,nlevels
!
integer(ik) :: iroot,NlevelsI,NlevelsF,nlower
!
integer(ik) :: igamma_pair(sym%Nrepresen),igamma,istateI,istateF,ivibI,ivibF,ivI,ivF,ilambdaI,ilambdaF
real(rk) :: spinI,spinF,omegaI,omegaF,sigmaI,sigmaF
integer(hik) :: matsize
!
character(len=1) :: branch
!
type(quantaT),pointer :: quantaI,quantaF
!
real(rk) :: boltz_fc, beta, intens_cm_mol, emcoef, A_coef_s_1
!
character(len=130) :: my_fmt !format for I/O specification
integer(ik) :: transunit
character(len=cl) :: filename,ioname
!
logical :: integer_spin = .true.
!
integer(ik) :: alloc_p
!
integer(ik) :: inu
real(rk) :: J_
real(rk) :: dnu, nu,RWF2,intens_cm_molecule
complex(rk),allocatable :: Amat(:,:),B(:,:)
!
real(rk),allocatable :: crosssections(:)
!
type(Mat2DT) :: mu,pec
!
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)//'.xsec'
write(ioname, '(a, i4)') 'cross sections '
call IOstart(trim(ioname),transunit)
open(unit = transunit, action = 'write',status='replace' , file = filename)
!
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
!
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
!
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')
!
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),half_pecme(dimenmax),stat=info)
!
call ArrayStart('half_linestr',info,size(half_linestr),kind(half_linestr))
call ArrayStart('half_pecme',info,size(half_pecme),kind(half_pecme))
!
! The matrix where some of the eigenvectors will be stored
!
if (iverbose>=5) call MemoryReport
!
deallocate(vecF)
!
!tid = omp_get_thread_num()
!
!omp parallel private(tid)
! if (tid==0) then
! nprocs_ = omp_get_num_threads()
! endif
!omp end parallel
!
! ---------------------------------
! Dipole moment matrix elements
! ---------------------------------
!
itransit = 0
!
if (intensity%npoints==-1) then
write(out,"('RWF error: cross sectons Npoints is undefined. Define it using NPOINTS keyword in INTENSITY')")
stop 'RWF error: cross sectons Npoints is undefined'
endif
!
dnu = (intensity%freq_window(2)-intensity%freq_window(1))/real(intensity%Npoints-1,rk)
!
allocate(crosssections(intensity%npoints),stat = info)
call ArrayStart('crosssections',info,size(crosssections),kind(crosssections))
crosssections = 0
!
intens_cm_molecule = 8.0d-36 * pi**3/ (3.0_rk * planck * vellgt)
!
! loop over initial states
!
do indI = 1, nJ
!
jI = jval(indI)
!
if (iverbose>=3) write(out,"('J = ',f5.1)") jI
!
do igammaI=1,Nrepresen
!
nlevelsI = eigen(indI,igammaI)%Nlevels
dimenI = eigen(indI,igammaI)%Ndimen
!
if (nlevelsI==0) cycle
parity_gu = poten(istateI)%parity%gu
isymI = correlate_to_Cs(igammaI,parity_gu)
!
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
!
!igammaF = igamma_pair(igammaI)
!
parity_gu = poten(istateF)%parity%gu
isymF = correlate_to_Cs(igammaF,parity_gu)
!
if (isymF /= igamma_pair(isymI)) cycle
!
nlevelsF = eigen(indF,igammaF)%Nlevels
!
if (nlevelsF==0) cycle
!
allocate(mu%matelem(nlevelsF,nlevelsI),stat = info)
call ArrayStart('mu%matelem',info,size(mu%matelem),kind(mu%matelem))
mu%matelem = 0
!
allocate(pec%matelem(nlevelsF,nlevelsF),stat = info)
call ArrayStart('pec%matelem',info,size(pec%matelem),kind(pec%matelem))
pec%matelem = 0
!
allocate(Amat(nlevelsF,nlevelsF),B(nlevelsF,1),stat = info)
call ArrayStart('RWF:Amat',info,size(Amat),kind(Amat))
call ArrayStart('RWF:Amat',info,size(B),kind(B))
!
!
do ilevelF = 1, nlevelsF
!
!energy and and quanta of the final state
!
energyF = eigen(indF,igammaF)%val(ilevelF)
!
call energy_filter_upper(jF,energyF,passed)
!
if (.not.passed) cycle
!
vecI(1:dimenF) = eigen(indF,igammaF)%vect(1:dimenF,ilevelF)
!
half_pecme = 0
!
call do_matelem_pec(jF,jF,indF,indF,dimenF,dimenF,&
vecI(1:dimenF),&
half_pecme)
!
do ilevelR = 1,nlevelsF
!
energyR = eigen(indF,igammaF)%val(ilevelR)
!
call energy_filter_upper(jF,energyR,passed)
!
if (.not.passed) cycle
!
vecI(1:dimenF) = eigen(indF,igammaF)%vect(1:dimenF,ilevelF)
!
if (nint(jF-jI)==0) then
pec%matelem(ilevelF,ilevelR) = ddot(dimenF,half_pecme,1,vecI,1)
endif
!
enddo
!
enddo
!
!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)
!
call energy_filter_lower(jI,energyI,passed)
!
if (.not.passed) cycle
!
vecI(1:dimenI) = eigen(indI,igammaI)%vect(1:dimenI,ilevelI)
!
! Compute the half-linestrength
!
half_linestr = 0
!
if (isymF /= igamma_pair(isymI)) cycle
!
if (( intensity%J(1)+intensity%J(2)>0 )&
.and. abs(nint(jI-jF))<=1.and.nint(jI+jF)>=1) then
!
call do_1st_half_linestrength(jI,jF,indI,indF,dimenI,dimenF,&
vecI(1:dimenI),&
half_linestr)
!
endif
!
!loop over final states
!
!omp parallel private(vecF,alloc_p)
allocate(vecF(dimenmax),stat = alloc_p)
if (alloc_p/=0) then
write (out,"(' dipole: ',i9,' trying to allocate array -vecF')") alloc_p
stop 'dipole-vecF - out of memory'
end if
!
!omp do private(ilevelF,energyF,dimenF,quantaF,istateF,ivibF,ivF,sigmaF,spinF,ilambdaF,omegaF,passed,&
!omp& parity_gu,isymF,branch,nu_if,linestr,linestr2,A_einst,boltz_fc,absorption_int,tm) schedule(static) &
!omp & reduction(+:itransit)
Flevels_loop: do ilevelF = 1,nlevelsF
!
!energy and and quanta of the final state
!
energyF = eigen(indF,igammaF)%val(ilevelF)
!
!dimension of the bases for the final state
!
dimenF = eigen(indF,igammaF)%Ndimen
!
quantaF => eigen(indF,igammaF)%quanta(ilevelF)
!
istateF = quantaF%istate
ivibF = quantaF%ivib
ivF = quantaF%v
sigmaF = quantaF%sigma
spinF = quantaF%spin
ilambdaF = quantaF%ilambda
omegaF = quantaF%omega
!
call energy_filter_upper(jF,energyF,passed)
!
if (.not.passed) cycle Flevels_loop
!
parity_gu = poten(istateF)%parity%gu
isymF = correlate_to_Cs(igammaF,parity_gu)
!
!call TimerStart('Intens_Filter-3')
!
call intens_filter(jI,jF,energyI,energyF,isymI,isymF,igamma_pair,passed)
!
!call TimerStop('Intens_Filter-3')
!
if (.not.passed) cycle Flevels_loop
!
! Which PQR branch this transition belong to ->
!
branch = PQR_branch(jI,jF)
!
nu_if = energyF - energyI
!
! no zero-frequency transitions should be produced
if ( nu_if < small_) cycle
!if (trim(intensity%action)=='EMISSION') nu_if = -nu_if
!
! Count the processed transitions
!
itransit = itransit + 1
!
vecF(1:dimenF) = eigen(indF,igammaF)%vect(1:dimenF,ilevelF)
!
linestr = ddot(dimenF,half_linestr,1,vecF,1)
!
mu%matelem(ilevelF,ilevelI) = linestr
!
end do Flevels_loop
!omp enddo
!
deallocate(vecF)
!omp end parallel
!
if (iverbose>=5) call TimerReport
!
enddo Ilevels_loop
!
!
! Wavenumber grid
!
do inu = 1,intensity%npoints
!
nu = intensity%freq_window(1)+dnu*real(inu,rk)
!
if (iverbose>=4.and.mod(inu,50)==0) write(out,"('nu = ',f9.2)") nu
!
do ilevelI = 1, nlevelsI
!
energyI = eigen(indI,igammaI)%val(ilevelI)
!
Amat = 0
B = 0
!
do ilevelF = 1, nlevelsF
!
!energy and and quanta of the final state
!
energyF = eigen(indF,igammaF)%val(ilevelF)
!
call energy_filter_upper(jF,energyF,passed)
!
if (.not.passed) cycle
!
B(ilevelF,1) = cmplx(0.0_rk,mu%matelem(ilevelF,ilevelI))
!
do ilevelR = 1,nlevelsF
!
energyR = eigen(indF,igammaF)%val(ilevelR)
!
call energy_filter_upper(jF,energyR,passed)
!
if (.not.passed) cycle
!
Amat(ilevelF,ilevelR) = -pec%matelem(ilevelF,ilevelR)
!
if (ilevelF==ilevelR) then
!
Amat(ilevelF,ilevelR) = Amat(ilevelF,ilevelR) + nu + energyI - energyR &
+ cmplx(0.0_rk,intensity%gamma,kind=rk)
!
endif
!
!endif
!
enddo
!
enddo
!
call lapack_gelss(Amat,b)
!
RWF2 = sum(conjg(b)*b)
boltz_fc = intensity%gns(isymI)*real( (2*jI + 1)*(2 * jF + 1),rk )*nu *&
exp(-(energyI-intensity%ZPE) * beta) * (1.0_rk - exp(-nu * beta))/intensity%part_func
!
crosssections(inu) = crosssections(inu) + intens_cm_molecule*boltz_fc*RWF2
!
enddo
!
enddo
!
deallocate(mu%matelem,stat = info)
call ArrayStop('mu%matelem')
!
deallocate(pec%matelem,stat = info)
call ArrayStop('pec%matelem')
!
deallocate(Amat,B)
call Arraystop('RWF:Amat')
!
enddo
!
enddo
!
enddo
!
enddo
!
do inu = 1,intensity%npoints
!
nu = intensity%freq_window(1)+dnu*real(inu,rk)
!
write(transunit,"(f12.5,2x,e12.5)") nu,crosssections(inu)
!
enddo
!
deallocate(crosssections)
call ArrayStop('crosssections')
!
deallocate(vecI)
call ArrayStop('intensity-vectors')
!
deallocate(half_linestr)
call ArrayStop('half_linestr')
!
deallocate(half_pecme)
call ArrayStop('half_pecme')
!
if (trim(intensity%linelist_file)/="NONE") close(transunit,status="keep")
!
call TimerStop('Intensity calculations')
!
end subroutine rwf_intensity
!
!
! Electric dipole Raman-Wave-Function intensities and cross section calculations
!
subroutine rwf_dvr_intensity(Jval,iverbose)
!