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Coupling_evaluation.f90
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executable file
·2817 lines (2806 loc) · 161 KB
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!
!***********************************************************************
! *
module Coupling_evaluation
!
use Coupling_constants
use Coupling_structures
use Coupling_data
use Coupling_inside_shell
!
public :: main_evaluation
private :: generate_classification_data
private :: print_classification_data
private :: define_nr_of_max_csf
private :: generate_evaluation_data
private :: print_evaluation_data
private :: generate_J_structure
private :: delete_J_structure
private :: generate_suggestions
public :: getchLS
public :: getchjj
public :: getchXLS
private :: CONVRT_DOUBLE
private :: CONVRT
public :: Seniority
public :: Seniority_JJ
!
!--- definition of types ------------------------
!
type::J_list
integer::J !number of states with given J
type(list)::states !i=1..
end type J_list
!
type:: J_lists
integer::nr_of_Js
type(J_list),dimension(:),pointer::Js_states !i=1..nr_of_Js
end type J_lists
!
!--- definition of variables ------------------------
!
type(J_lists), private :: J_structure
character(len=1),dimension(0:20),private, parameter :: L_string =&
(/ "S","P","D","F","G","H","I","K","L","M","N","O","Q", &
"R","T","U","V","W","X","Y","Z" /)
character(len=1),dimension(0:20),private, parameter :: ll_string=&
(/ "s","p","d","f","g","h","i","k","l","m","n","o","q", &
"r","t","u","v","w","x","y","z" /)
! (it contains the lists of serial numbers of states
! with certain J values)
contains
subroutine main_evaluation(nr_of_j_count,nr_of_j, &
iwrite_cl,iwrite_cl_eval,iwrite_sugg,print_level)
!--------------------------------------------------------------------
! This is managerial subroutine
!--------------------------------------------------------------------
implicit none
!integer::error
!integer::itype
integer, intent(in) :: nr_of_j_count,nr_of_j
integer, intent(in) :: iwrite_cl,iwrite_cl_eval
integer, intent(in) :: iwrite_sugg, print_level
!
! write(*,*) ' subroutine main_evaluation'
write(iwrite_log,*) &
'------------------------------------------------------'
call generate_classification_data
if(print_level.gt.0) call print_classification_data(iwrite_cl)
call generate_J_structure
call generate_evaluation_data(nr_of_j_count,nr_of_j)
if(print_level.gt.0) call print_evaluation_data(iwrite_cl_eval)
write(iwrite_log,*) &
'------------------------------------------------------'
if(print_level > 2) call generate_suggestions(iwrite_sugg)
call delete_J_structure
! write(*,*) ' end subroutine main_evaluation'
! write(iwrite_log,*)""
!
end subroutine main_evaluation
!
!-------------------------------------------------------------------
!
subroutine generate_suggestions(iwrite)
!--------------------------------------------------------------------
! This subroutine generates the suggestion of the optimal spectrum
! classification and prints it to the file
!--------------------------------------------------------------------
implicit none
integer, intent(in):: iwrite
!integer::error
integer::icoupling, recomended_coupling
!
! write(*,*) ' subroutine generate_suggestions'
if(all_evaluations%nr_of_couplings .ne. &
all_classifications%nr_of_couplings) then
write(*,*) 'STOP at subroutine generate_suggestions:', &
' all_evaluations%nr_of_couplings .ne.', &
' all_classifications%nr_of_couplings'
stop
end if
!
!find the best coupling
!
if(is_there_one_to_one_couplings()) then
write(iwrite_log,*)'There is one-to-one coupling'
recomended_coupling=first_one_to_one()
do icoupling=1, all_evaluations%nr_of_couplings,1
if(all_classifications%couplings(icoupling)%is_one_to_one) then
if(all_evaluations%R(icoupling)%R_value .lt. &
all_evaluations%R(recomended_coupling)%R_value) &
recomended_coupling=icoupling
end if
end do
else
write(iwrite_log,*)'There is NOT one-to-one coupling !!!'
write(*,*)' There is NOT one-to-one coupling'
recomended_coupling = 1
do icoupling=1, all_evaluations%nr_of_couplings,1
if(all_evaluations%R(icoupling)%R_value .lt. &
all_evaluations%R(recomended_coupling)%R_value) &
recomended_coupling=icoupling
end do
end if
call print_suggestions(iwrite)
! write(*,*) ' end subroutine generate_suggestions'
!
contains
!
function is_there_one_to_one_couplings() result(rez)
!--------------------------------------------------------------------
! This function defines whether is there one-to-one
! couplings or not
!--------------------------------------------------------------------
integer :: icoupling
logical :: rez
rez=.false.
do icoupling=1, all_evaluations%nr_of_couplings, 1
if(all_classifications%couplings(icoupling)%is_one_to_one) &
then
rez=.true.
exit
end if
end do
end function is_there_one_to_one_couplings
!
function first_one_to_one() result(irez)
!--------------------------------------------------------------------
! This function defines the smallest serial number
! of one-to-one coupling
!--------------------------------------------------------------------
integer :: icoupling
integer :: irez
do icoupling=1, all_evaluations%nr_of_couplings, 1
if(all_classifications%couplings(icoupling)%is_one_to_one) &
then
irez=icoupling
exit
end if
end do
end function first_one_to_one
!
subroutine print_suggestions(iwrite)
!--------------------------------------------------------------------
! This subroutine prints suggestions to the unit "iwrite"
!--------------------------------------------------------------------
integer, intent(in):: iwrite
!
write(*,*)''
write(*,*)'We suggest to classify spectra in: ', &
coupling_descriptions(all_expansions%coupling_expansions( &
recomended_coupling)%icoupling)%long_name
write(iwrite,*) &
'************************************************'
write(iwrite,*)'We suggest to classify spectra in: ', &
coupling_descriptions(all_expansions%coupling_expansions( &
recomended_coupling)%icoupling)%long_name
write(iwrite,*)' '
write(iwrite,*)'('
!
if(all_classifications%couplings(recomended_coupling)% &
is_one_to_one) then
write(iwrite,*) ' coupling is one-to-one'
else
write(iwrite,*) ' coupling is NOT one-to-one'
end if
write(iwrite,'(3x,a4,f9.6)')'R = ', &
all_evaluations%R(recomended_coupling)%R_value
write(iwrite,*)')'
write(iwrite,*)'Corresponding classification presented below.'
write(iwrite,*) &
'************************************************'
!
call print_classification(iwrite, recomended_coupling)
!
end subroutine print_suggestions
end subroutine generate_suggestions
!
!-------------------------------------------------------------------
!
subroutine generate_evaluation_data(nr_of_j_count,nr_of_j)
!--------------------------------------------------------------------
! This subroutine evaluates all the classifications. The subroutine
! calculates all the R_values and P_values for all the couplings.
!--------------------------------------------------------------------
!
implicit none
integer, intent(in) :: nr_of_j_count,nr_of_j
integer::icoupling, istate, iJ, i2Jp1, isum2Jp1p
integer, save :: Total_States
real(kind=dp)::RJ_tmp
!
! write(*,*) ' subroutine generate_evaluation_data'
!
all_evaluations%nr_of_couplings = &
all_expansions%nr_of_coupling_expansions
if(nr_of_j_count == 1) then
allocate(all_evaluations%R(all_evaluations%nr_of_couplings))
Total_States = 0
end if
do icoupling=1, all_evaluations%nr_of_couplings
all_evaluations%R(icoupling)%nr_of_J=J_structure%nr_of_Js
!GG if(nr_of_j_count == 1) then
!GG allocate(all_evaluations%R(icoupling)%RJ_values( &
!GG all_evaluations%R(icoupling)%nr_of_J))
!GG allocate(all_evaluations%R(icoupling)%J(all_evaluations% &
!GG R(icoupling)%nr_of_J))
!GG end if
!calculate RJ values, ...
!
isum2Jp1p=0
!GG all_evaluations%R(icoupling)%R_value=ZERO_dp
if(nr_of_j_count == 1) all_evaluations%R(icoupling)%P_value=ZERO_dp
!
!GG do iJ=1, all_evaluations%R(icoupling)%nr_of_J
!GG i2Jp1=J_structure%Js_states(iJ)%J + 1
!GG all_evaluations%R(icoupling)%J(iJ) = &
!GG J_structure%Js_states(iJ)%J
!GG if(J_structure%Js_states(iJ)%states%list_size.gt.1) then
!GG isum2Jp1p = isum2Jp1p + i2Jp1
!GG all_evaluations%R(icoupling)%RJ_values(iJ) = ZERO_dp
!
!GG do istate=1, J_structure%Js_states(iJ)%states%list_size
!Here calculation according to Rudzikas-Ciplys (3.8)
!will be performed
! here dp_coeff_precision_t10 added to escape the case of
! negative argument of dsqrt()
!
!GG RJ_tmp=dsqrt(TWO_dp*(ONE_dp+dp_coeff_precision_t10 - &
!GG dabs(all_classifications%couplings(icoupling)% &
!GG states(J_structure%Js_states(iJ)%states%items( &
!GG istate))%coeff)))
!GG all_evaluations%R(icoupling)%RJ_values(iJ) = &
!GG all_evaluations%R(icoupling)%RJ_values(iJ) + RJ_tmp
!
!GG end do !istate
!GG all_evaluations%R(icoupling)%RJ_values(iJ) = &
!GG all_evaluations%R(icoupling)%RJ_values(iJ) / &
!GG DBLE(J_structure%Js_states(iJ)%states%list_size)
!
!GG all_evaluations%R(icoupling)%R_value = &
!GG all_evaluations%R(icoupling)%R_value + &
!GG all_evaluations%R(icoupling)%RJ_values(iJ)*DBLE(i2Jp1)
!
!GG else ! ...states%list_size.gt.1
!
!GG if(J_structure%Js_states(iJ)%states%list_size.gt.0) then
!GG isum2Jp1p = isum2Jp1p + i2Jp1
!GG all_evaluations%R(icoupling)%RJ_values(iJ)= ZERO_dp
!all_evaluations%R(icoupling)%RJ_values(iJ)= ONE_dp
!GG else
!GG all_evaluations%R(icoupling)%RJ_values(iJ)=ZERO_dp
!GG all_evaluations%R(icoupling)%J(iJ)=0
!GG write(*,*) 'possible error in subroutine ', &
!GG 'generate_evaluation_data: ', &
!GG '.not.J_structure%Js_states(iJ)%states%list_size.gt.0'
!GG write(iwrite_log,*) 'possible error in ', &
!GG 'subroutine generate_evaluation_data: ', &
!GG '.not.J_structure%Js_states(iJ)%states%list_size.gt.0'
!GG end if ! ...states%list_size.gt.0
!
!GG end if ! ...states%list_size.gt.1
!
!GG end do ! iJ
!
all_evaluations%R(icoupling)%R_value = &
all_evaluations%R(icoupling)%R_value / DBLE(isum2Jp1p)
!
!find out P_value
!ne pats optimaliausias budas bet kolkas tiks ...
if(all_classifications%couplings(icoupling)%nr_of_states > &
0) then
if(icoupling == 1) Total_States = Total_States + &
all_classifications%couplings(1)%nr_of_states
do istate=1,all_classifications%couplings(icoupling)% &
nr_of_states
all_evaluations%R(icoupling)%P_value = all_evaluations% &
R(icoupling)%P_value + all_classifications%couplings(&
icoupling)%states(istate)%coeff*all_classifications% &
couplings(icoupling)%states(istate)%coeff
end do !istate
if(nr_of_j_count == nr_of_j) then
all_evaluations%R(icoupling)%P_value = all_evaluations% &
R(icoupling)%P_value/DBLE(Total_States)
end if
else
all_evaluations%R(icoupling)%P_value=ONE_dp
end if
!
end do ! icoupling
!
! write(*,*) ' end subroutine generate_evaluation_data'
!
end subroutine generate_evaluation_data
!
!-------------------------------------------------------------------
!
subroutine print_evaluation_data(iwrite)
!--------------------------------------------------------------------
! This subroutine prints the evaluation data to the unit "iwrite"
!--------------------------------------------------------------------
!
implicit none
integer, intent(in):: iwrite
integer::icoupling, iJ
character(len=4) :: JVAL
!real(kind=dp)::coeff
!integer::itype
!
! write(*,*) ' subroutine print_evaluation_data'
write(iwrite,*) 'all_evaluations%nr_of_couplings', &
all_evaluations%nr_of_couplings
if(associated(all_evaluations%R)) then
do icoupling=1, all_evaluations%nr_of_couplings
write(iwrite, *)'----------------------------------------'
write(iwrite, *) &
coupling_descriptions(all_expansions% &
coupling_expansions(icoupling)%icoupling)%long_name
write(iwrite, *)' nr_of_J:', &
all_evaluations%R(icoupling)%nr_of_J
write(iwrite,*)' '
!GG do iJ=1, all_evaluations%R(icoupling)%nr_of_J
!GG write(iwrite,'(4x,a7,a4,f9.5)')'J, RJ: ', &
!GG JVAL(all_evaluations%R(icoupling)%J(iJ)), &
!GG all_evaluations%R(icoupling)%RJ_values(iJ)
!GG write(iwrite,*)' '
!GG end do
!GG write(iwrite,'(2x,a3,f9.5)')'R: ', &
!GG all_evaluations%R(icoupling)%R_value
write(iwrite,*)' '
end do
end if
! write(*,*) ' end subroutine print_evaluation_data'
!
end subroutine print_evaluation_data
!
!-------------------------------------------------------------------
!
subroutine generate_J_structure
!--------------------------------------------------------------------
! This subroutine generates the structure "J_structure"
! (it contains the lists of serial numbers of states
! with certain J values)
!--------------------------------------------------------------------
implicit none
!integer::error
integer:: istate !, icoupling ,istate2 !, imax_csf_nr
integer::iJ, nr_of_iJ, inr_of_states_of_iJ
!real(kind=dp)::coeff
!integer::itype
!
! write(*,*) ' subroutine generate_J_structure'
!
J_structure%nr_of_Js=count_nr_of_Js()
allocate(J_structure%Js_states(J_structure%nr_of_Js))
if(associated(states%states).and.states%nr_of_states.gt.0) then
nr_of_iJ=1
J_structure%Js_states(nr_of_iJ)%J=states%states(1)%J
inr_of_states_of_iJ=1
do istate=2, states%nr_of_states,1
if(states%states(istate)%J .eq. &
J_structure%Js_states(nr_of_iJ)%J) then
inr_of_states_of_iJ=inr_of_states_of_iJ+1
else
!fix the results of count
J_structure%Js_states(nr_of_iJ)%states%list_size = &
inr_of_states_of_iJ
allocate(J_structure%Js_states(nr_of_iJ)%states% &
items(J_structure%Js_states(nr_of_iJ)%states%list_size))
!start new count for nr_of_iJ=nr_of_iJ+1
nr_of_iJ=nr_of_iJ+1
if(nr_of_iJ.gt.J_structure%nr_of_Js) then
write(*,*)'STOP at subroutine generate_J_structure:',&
' nr_of_iJ.gt.J_structure%nr_of_Js'
stop
end if
J_structure%Js_states(nr_of_iJ)%J=states%states(istate)%J
inr_of_states_of_iJ=1
end if
end do !istates
!fix the results of last count
J_structure%Js_states(nr_of_iJ)%states%list_size = &
inr_of_states_of_iJ
allocate(J_structure%Js_states(nr_of_iJ)%states% &
items(J_structure%Js_states(nr_of_iJ)%states%list_size))
!fill up this structure
!
nr_of_iJ = 0
do iJ=1, J_structure%nr_of_Js
do istate=1, J_structure%Js_states(iJ)%states%list_size
nr_of_iJ = nr_of_iJ+1
J_structure%Js_states(iJ)%states%items(istate)=nr_of_iJ
end do
end do
end if !associated(states%states).and.states%nr_of_states.gt.0
!call print_J_structure
!
! write(*,*) ' end subroutine generate_J_structure'
!
contains
!
function count_nr_of_Js() result(irez)
!--------------------------------------------------------------------
! This function counts the number of different J values
!--------------------------------------------------------------------
implicit none
integer::irez
integer::istate, iJtemp
!
if(associated(states%states).and.states%nr_of_states.gt.0) then
iJtemp=states%states(1)%J
irez=1
do istate=2, states%nr_of_states
if(states%states(istate)%J.ne.iJtemp) then
irez=irez+1
iJtemp=states%states(istate)%J
end if
end do !istates
end if
end function count_nr_of_Js
!
!subroutine print_J_structure
! integer::istate, iJ
! write(*,*)' ------- print J_structure ----------'
! write(*,*) ' J_structure%nr_of_Js : ', J_structure%nr_of_Js
! do iJ=1, J_structure%nr_of_Js
! write(*,*) ' J: ', J_structure%Js_states(iJ)%J
! write(*,*) ' nr_of_states: ', J_structure%Js_states(iJ)%states%list_size
! do istate=1, J_structure%Js_states(iJ)%states%list_size
! write(*,*) ' istate: ', J_structure%Js_states(iJ)%states%items(istate)
! end do
! end do
! write(*,*)' ------- end print J_structure ----------'
!end subroutine print_J_structure
!
end subroutine generate_J_structure
!
!-------------------------------------------------------------------
!
subroutine delete_J_structure
!--------------------------------------------------------------------
! This subroutine deallocates the arrays of "J_structure"
!--------------------------------------------------------------------
implicit none
integer::error
integer:: iJ
! write(*,*) ' subroutine delete_J_structure'
if(associated(J_structure%Js_states)) then
do iJ=1, J_structure%nr_of_Js
if(associated(J_structure%Js_states(iJ)%states%items)) &
deallocate(J_structure%Js_states(iJ)%states%items,STAT=error)
end do
deallocate(J_structure%Js_states, STAT=error)
end if
! write(*,*) ' end subroutine delete_J_structure'
!
end subroutine delete_J_structure
!
!-----------------------------------------------------------------
!
subroutine generate_classification_data
!--------------------------------------------------------------------
! This subroutine generates the classification data
! "all_classifications".
! In this version of the program the states is
! classified by csf with the biggest weight
! in the expansion
!--------------------------------------------------------------------
implicit none
integer :: icoupling, istate, istate2, imax_csf_nr, indent
real(kind=dp):: coeff
!
! write(*,*) ' subroutine generate_classification_data'
!
all_classifications%nr_of_couplings = &
all_expansions%nr_of_coupling_expansions
allocate(all_classifications%couplings(all_classifications% &
nr_of_couplings))
!
do icoupling=1, all_classifications%nr_of_couplings, 1
indent = 0
all_classifications%couplings(icoupling)%nr_of_states = &
all_expansions%coupling_expansions(icoupling)%nr_of_expansions
allocate(all_classifications%couplings(icoupling)% &
states(all_classifications%couplings(icoupling)%nr_of_states))
!
do istate=1, &
all_classifications%couplings(icoupling)%nr_of_states, 1
call define_nr_of_max_csf(icoupling,istate,imax_csf_nr, coeff)
!
!unsing this I am SURE that in "b=a" "b" is "empty" csf ...
if(imax_csf_nr>all_expansions%coupling_expansions(icoupling)&
%expansions(istate)%size) THEN
print*, "ERROR in generate_classification_datai A"
print*, "icoupling",icoupling
print*,"imax_csf_nr=",imax_csf_nr,"istate=",istate
print*, "all_expansions%coupling_expansions(&
icoupling)%expansions(istate)%size", &
all_expansions%coupling_expansions(icoupling)%expansions(istate)%size
STOP
END IF
all_classifications%couplings(icoupling)%states(istate)%csf =&
all_expansions%coupling_expansions(icoupling)% &
expansions(istate)%csfs(imax_csf_nr)
!write(*,'(a32,i2,2x,i2,2x,i2)') 'icoupling, istate, imax_csf_nr: ', icoupling, istate, imax_csf_nr
all_classifications%couplings(icoupling)%states(istate)%coeff&
= coeff
!all_classifications%couplings(icoupling)%states(istate)%coeff=all_expansions%coupling_expansions(icoupling)%expansions(istate)%coeffs(imax_csf_nr)
!
end do
!
all_classifications%couplings(icoupling)%is_one_to_one = .true.
if(all_classifications%couplings(icoupling)%nr_of_states .gt. &
1) then
do istate=1,(all_classifications%couplings(icoupling)% &
nr_of_states-1),1
do istate2=(istate+1), &
all_classifications%couplings(icoupling)%nr_of_states,1
!
if(all_classifications%couplings(icoupling)% &
states(istate)%csf%nosubc == 1) then
if(all_classifications%couplings(icoupling)%states(&
istate)%csf%iJ(1)/=all_classifications%couplings(&
icoupling)%states(istate2)%csf%iJ(1)) cycle
else if(all_classifications%couplings(icoupling)% &
states(istate)%csf%nosubc == 2) then
if(all_classifications%couplings(icoupling)%states(&
istate)%csf%iJ(1)/=all_classifications%couplings(&
icoupling)%states(istate2)%csf%iJ(1)) cycle
if(all_classifications%couplings(icoupling)%states(&
istate)%csf%iJ(2)/=all_classifications%couplings(&
icoupling)%states(istate2)%csf%iJ(2)) cycle
else if(all_classifications%couplings(icoupling)% &
states(istate)%csf%nosubc == 3) then
if(all_classifications%couplings(icoupling)%states(&
istate)%csf%iJ(1)/=all_classifications%couplings(&
icoupling)%states(istate2)%csf%iJ(1)) cycle
if(all_classifications%couplings(icoupling)%states(&
istate)%csf%iJ(2)/=all_classifications%couplings(&
icoupling)%states(istate2)%csf%iJ(2)) cycle
if(all_classifications%couplings(icoupling)%states(&
istate)%csf%iJ(3)/=all_classifications%couplings(&
icoupling)%states(istate2)%csf%iJ(3)) cycle
end if
if(all_classifications%couplings(icoupling)%states( &
istate)%csf==all_classifications%couplings( &
icoupling)%states(istate2)%csf) then
if(states%states(istate)%J .eq. states%states( &
istate2)%J) then
all_classifications%couplings(icoupling)% &
is_one_to_one = .false.
!GG Issigimimas
if(indent == 0) then
indent = 1
write(iwrite_log,*)""
write(iwrite_log,*) &
"There are the states with same ", &
"labeling in ", &
coupling_descriptions(all_expansions% &
coupling_expansions(icoupling)%icoupling)% &
long_name
write(iwrite_log,*) &
" States", istate, " and", istate2
else
write(iwrite_log,*) &
" ", istate, " ", istate2
end if
exit
end if
end if
!
end do
end do
end if
if(indent == 0) then
write(*,*)"There is one-to-one classification for ", &
coupling_descriptions(all_expansions%coupling_expansions( &
icoupling)%icoupling)%long_name
end if
! print*, "generate_classification_data icoupling pabaiga"
end do
!
write(*,*) ' end subroutine generate_classification_data'
!
end subroutine generate_classification_data
!
!-----------------------------------------------------------------------------
!
subroutine define_nr_of_max_csf(icoupling,istate,imax_csf_nr, &
max_coeff)
!--------------------------------------------------------------------
! This subroutine defines the serial number of
! the csf (and the corresponding weight coefficient)
! having the biggest weight coefficient in
! the expansion of state "istate" in the coupling "icoupling"
!--------------------------------------------------------------------
implicit none
integer, intent(in) :: icoupling, istate
integer, intent(out) :: imax_csf_nr
real(kind=dp), intent(out):: max_coeff
integer::icsf
imax_csf_nr = 1
max_coeff = dabs(all_expansions%coupling_expansions(icoupling)% &
expansions(istate)%coeffs(1))
do icsf=2,all_expansions%coupling_expansions(icoupling)% &
expansions(istate)%size,1
if(dabs(all_expansions%coupling_expansions(icoupling)% &
expansions(istate)%coeffs(icsf)).gt.max_coeff) then
imax_csf_nr = icsf
max_coeff = dabs(all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%coeffs(icsf))
end if
end do
max_coeff= all_expansions%coupling_expansions(icoupling)% &
expansions(istate)%coeffs(imax_csf_nr)
end subroutine define_nr_of_max_csf
!
!------------------------------------------------------------------------
!
subroutine print_classification_data(iwrite)
!--------------------------------------------------------------------
! This subroutine prints classification data
! to the unit "iwrite"
! Modified by G. Gaigalas, September 2025 *
!--------------------------------------------------------------------
implicit none
integer, intent(in):: iwrite
integer::icoupling, istate, isubc, j
integer:: iN_big, in, il, Li, Si, inr, L_i, S_i
integer :: num_1, num_2, number_1, number_2
integer :: num_3, num_4, number_3, number_4
integer :: num_5, num_6, number_5, number_6
character(len=1) :: CVAL
character(len=2) :: LSJVAL
character(len=4) :: JVAL
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
type(subshell_term), dimension(1:63) :: jj_3_term, jj_4_term
type(subshell_term), dimension(1:63) :: jj_5_term, jj_6_term
!
! write(*,*) ' subroutine print_classification_data'
!
if(associated(all_classifications%couplings)) then
do icoupling=1, all_classifications%nr_of_couplings
write(iwrite,*)' '
write(iwrite,*) &
' ---------------------------------------------- '
write(iwrite,*)' '
write(iwrite,*) ' ',coupling_descriptions(all_expansions% &
coupling_expansions(icoupling)%icoupling)%long_name
write(iwrite,*)' '
if(all_classifications%couplings(icoupling)%is_one_to_one) then
write(iwrite,*)' classification is one-to-one'
else
write(iwrite,*)' classification is NOT one-to-one'
end if
write(iwrite,*)' '
if(associated(all_classifications%couplings(icoupling)% &
states)) then
do istate=1,all_classifications%couplings(icoupling)% &
nr_of_states,1
write(iwrite,*)' ----------------------------'
write(iwrite,*)' '
write(iwrite,*)' state: ', istate
write(iwrite,'(5x,a3,a4,a9,3x,f15.8)') &
'J = ', JVAL(states%states(istate)%J), &
' Energy =',states%states(istate)%energy
write(iwrite,*)' '
write(iwrite,'(8x,a13)')'configuration'
if(associated(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg)) then
if(coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'jj1 coupling') then
number_1 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM2(1),2,1000)
number_2 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM2(1),1,1000)
if(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
il /=0 ) then
call gettermjj(2*all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(1)%il-1, &
JTHN(all_classifications% &
couplings(icoupling)%states(istate)%csf% &
iM1(1),2,1000),jj_1_term,num_1)
else
jj_1_term(number_1)%j = -1
jj_1_term(number_1)%subshellJ = 0
jj_1_term(number_1)%nu = 0
end if
call gettermjj(2*all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(1)%il+1, &
JTHN(all_classifications% &
couplings(icoupling)%states(istate)%csf% &
iM1(1),1,1000),jj_2_term,num_2)
write(iwrite,'(9x,i2,a2,"(",i1,")", &
i2,a2,"(",i1,")",6x,a6,f10.7)') &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(1)%in, &
LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
il,jj_1_term(number_1)%j),JTHN( &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM2(1),2,1000), &
all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
in,LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
il,jj_2_term(number_2)%j),JTHN( &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM2(1),1,1000), &
!
'coeff:',all_classifications%couplings( &
icoupling)%states(istate)%coeff
else if(all_classifications%couplings(icoupling)% &
states(istate)%csf%nosubc == 1) then
write(iwrite, &
'(6x,3x,i2,a1,"(",i1,")",6x,a6,f10.7)') &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(1)%in,CVAL( &
1,all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(1)%il), &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(1)%iN_big, &
'coeff:',all_classifications%couplings( &
icoupling)%states(istate)%coeff
else if(coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'LScjj coupling') then
number_1 = all_classifications%couplings( &
icoupling)%states(istate)%csf%iM1(2)
number_2 = all_classifications%couplings( &
icoupling)%states(istate)%csf%iM2(2)
if(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(2)% &
il /=0 ) then
call gettermjj(2*all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(2)%il-1,all_classifications% &
couplings(icoupling)%states(istate)%csf% &
iM1(1),jj_1_term,num_1)
else
jj_1_term(number_1)%j = -1
jj_1_term(number_1)%subshellJ = 0
jj_1_term(number_1)%nu = 0
end if
call gettermjj(2*all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(2)%il+1,all_classifications% &
couplings(icoupling)%states(istate)%csf% &
iM2(1),jj_2_term,num_2)
write(iwrite, &
'(9x,i2,a1,"(",i1,")",2x, &
2(i2,a2,"(",i1,")"),6x,a6,f10.7)') &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(1)%in, &
CVAL(1,all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
il),all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
iN_big, &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(2)%in, &
LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(2)% &
il,jj_1_term(number_1)%j), &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM1(1), &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(2)%in, &
LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(2)% &
il,jj_2_term(number_2)%j), &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM2(1), &
'coeff:',all_classifications%couplings( &
icoupling)%states(istate)%coeff
else if(coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'jj2 coupling') then
number_1 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM1(2),2,1000)
number_2 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM2(2),2,1000)
number_3 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM1(2),1,1000)
number_4 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM2(2),1,1000)
if(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
il /=0 ) then
call gettermjj(2*all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(1)%il-1, &
JTHN(all_classifications% &
couplings(icoupling)%states(istate)%csf% &
iM1(1),2,1000),jj_1_term,num_1)
else
jj_1_term(number_1)%j = -1
jj_1_term(number_1)%subshellJ = 0
jj_1_term(number_1)%nu = 0
end if
call gettermjj(2*all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(1)%il+1, &
JTHN(all_classifications% &
couplings(icoupling)%states(istate)%csf% &
iM2(1),2,1000),jj_2_term,num_2)
if(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(2)% &
il /=0 ) then
call gettermjj(2*all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(2)%il-1, &
JTHN(all_classifications% &
couplings(icoupling)%states(istate)%csf% &
iM1(1),1,1000),jj_3_term,num_3)
else
jj_3_term(number_1)%j = -1
jj_3_term(number_1)%subshellJ = 0
jj_3_term(number_1)%nu = 0
end if
call gettermjj(2*all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(2)%il+1, &
JTHN(all_classifications% &
couplings(icoupling)%states(istate)%csf% &
iM2(1),1,1000),jj_4_term,num_4)
write(iwrite,'(9x,i2,a2,"(",i1,")", &
3(i2,a2,"(",i1,")",6x),a6,f10.7)') &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(1)%in, &
LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
il,jj_1_term(number_1)%j),JTHN( &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM1(1),2,1000), &
all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
in,LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
il,jj_2_term(number_2)%j),JTHN( &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM2(1),2,1000), &
all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(2)% &
in,LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(2)% &
il,jj_3_term(number_3)%j),JTHN( &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM1(1),1,1000), &
all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(2)% &
in,LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(2)% &
il,jj_4_term(number_4)%j),JTHN( &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM2(1),1,1000), &
!
'coeff:',all_classifications%couplings( &
icoupling)%states(istate)%coeff
else if(all_classifications%couplings(icoupling)% &
states(istate)%csf%nosubc == 2) then
write(iwrite, &
'(6x,3x,2(i2,a1,"(",i1,")"),6x,a6,f10.7)') &
(all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(j)%in,CVAL(1, &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(j)%il), &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(j)%iN_big,j=1, &
2),'coeff:',all_classifications%couplings( &
icoupling)%states(istate)%coeff
else if(coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'LS3 coupling' .or. &
coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'LS coupling' .or. &
coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'LSJ3 coupling' .or. &
coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'LK3 coupling' .or. &
coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'JK3 coupling') then
write(iwrite, &
'(6x,3x,3(i2,a1,"(",i1,")"),6x,a6,f10.7)')&
(all_classifications%couplings(icoupling)%&
states(istate)%csf%subc_cfg(j)%in,CVAL(1, &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(j)%il), &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(j)%iN_big,j=1,&
3),'coeff:',all_classifications%couplings(&
icoupling)%states(istate)%coeff
else if(coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'cLSJ3 coupling') then
number_1 = all_classifications%couplings( &
icoupling)%states(istate)% &
csf%iM1(3)
number_2 = all_classifications%couplings( &
icoupling)%states(istate)% &
csf%iM2(3)
if(all_classifications%couplings( &
icoupling)%states(istate)%csf% &
subc_cfg(1)%il /=0 ) then
call gettermjj (2*all_classifications%couplings( &
icoupling)%states(istate)%csf% &
subc_cfg(1)%il -1,all_classifications%couplings( &
icoupling)%states(istate)%csf% &
iM1(1),jj_1_term,num_1)
else
jj_1_term(number_1)%j = -1
jj_1_term(number_1)%subshellJ = 0
jj_1_term(number_1)%nu = 0
end if
call gettermjj(2*all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(1)%il+1,all_classifications% &
couplings(icoupling)%states(istate)%csf% &
iM2(1),jj_2_term,num_2)
write(iwrite,'(6x,3x,2(i2,a2,"(",i1,")"),&
2(i2,a1,"(",i1,")"),6x,a6,f10.7)') &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(1)%in, &
LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
il,jj_1_term(number_1)%j), &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM1(1), &
all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(1)%in, &
LSJVAL(all_classifications%couplings( &
icoupling)%states(istate)%csf%subc_cfg(1)% &
il,jj_2_term(number_2)%j), &
all_classifications%couplings(icoupling)% &
states(istate)%csf%iM2(1), &
(all_classifications%couplings(icoupling)% &
states(istate)%csf%subc_cfg(j)%in, &
CVAL(1,all_classifications%couplings( &
icoupling)%states(istate)%csf% &
subc_cfg(j)%il),all_classifications% &
couplings(icoupling)%states(istate)%csf% &
subc_cfg(j)%iN_big, j=2,3),'coeff:', &
all_classifications%couplings(icoupling)% &
states(istate)%coeff
!
else if(coupling_descriptions( &
all_expansions%coupling_expansions(icoupling)% &
icoupling)%long_name == 'jj3 coupling') then
number_1 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM1(2),2,1000)
number_2 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM2(2),2,1000)
number_3 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM1(2),1,1000)
number_4 = &
JTHN(all_classifications%couplings( &
icoupling)%states(istate)%csf%iM2(2),1,1000)
number_5 = &
JTHN(all_classifications%couplings( &