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Coupling_main.f90
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Coupling_main.f90
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module Coupling_main
!
use Coupling_constants
use Coupling_structures
use Coupling_data
use Coupling_getdata_mchf
use Coupling_transform_LSJJ
use Coupling_transform_LSLK
use Coupling_transform_JJJK
use Coupling_transform_LSLS3
use Coupling_transform_LSLSJ3
use Coupling_transform_LSLK3
use Coupling_transform_LSJK3
use Coupling_transform_LScLSJ3
use Coupling_transform_LSLScjj
use Coupling_transform_LSjj1
use Coupling_transform_LSjj2
use Coupling_transform_LSjj3
use Coupling_evaluation
use Coupling_inside_shell
!
public :: main
public :: evaluate_couplings
private :: find_nr_of_couplings
public :: getdata
public :: printas
public :: print_DataBasis
public :: iseiti
public :: store_R_values
public :: store_P_values
!
contains
!--------------------------------------
!
subroutine main(idata_source, couplings, print_level,thresh)
!--------------------------------------------------------------------
! This is managerial subroutine
! controlling the actions of the data input,
! procession and output
!--------------------------------------------------------------------
!
integer, intent(in):: idata_source
integer, intent(in):: print_level
character(len=13), intent(in) :: couplings
real(kind=dp), intent(in) :: thresh
integer:: iLS_coupling_nr, iJJ_coupling_nr
integer:: nr_of_j, nr_of_j_count
!
integer::icoupling
!
! write(*,*) ' subroutine main'
open(2000+iread_csf, status='scratch')
iLS_coupling_nr = 0
iJJ_coupling_nr = 0
nr_of_j_count = 0
nr_of_j = 1
call fill_up_coupling_descriptions
DO
nr_of_j_count = nr_of_j_count + 1
if (nr_of_j_count > nr_of_j) exit
if(evaluate_couplings(couplings)) then
if(find_nr_of_couplings(couplings).gt.0) then
nr_of_requested_couplings = find_nr_of_couplings(couplings)
all_expansions%nr_of_coupling_expansions = &
nr_of_requested_couplings
allocate(all_expansions%coupling_expansions( &
all_expansions%nr_of_coupling_expansions))
!
icoupling=0
inrcoupling=1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: ', &
'icoupling.gt.all_expansions%nr_of_coupling_expansions'
stop
end if
!GG call getdata(idata_source, icoupling, print_level)
IF(nr_of_j_count == 1) call getdataGG(idata_source, &
icoupling,print_level,nr_of_j)
IF(nr_of_j_count > 1) call getdata(idata_source, &
icoupling,print_level,nr_of_j,nr_of_j_count)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
iLS_coupling_nr = icoupling
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> JJ'
call main_LSJJ(icoupling, 1, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
iJJ_coupling_nr = icoupling
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> LK'
call main_LSLK(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation JJ -> JK'
call main_JJJK(icoupling, iJJ_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> LS3'
call main_LSLS3(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> LSJ3'
call main_LSLSJ3(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> LK3'
call main_LSLK3(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> JK3'
call main_LSJK3(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> cLSJ3'
call main_LScLSJ3(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> LScjj'
call main_LSLScjj(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> jj'
call main_LSjj1(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> jj'
call main_LSjj2(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
if(couplings(inrcoupling:inrcoupling).eq.'y') then
icoupling=icoupling+1
if(icoupling .gt. &
all_expansions%nr_of_coupling_expansions) then
write(*,*) 'STOP at subroutine main: icoupling.gt.', &
'all_expansions%nr_of_coupling_expansions'
stop
end if
write(*,*) ' Performing the transformation LS -> jj'
call main_LSjj3(icoupling, iLS_coupling_nr, print_level)
all_expansions%coupling_expansions(icoupling)%icoupling &
= inrcoupling
write(*,*) ' The transformation completed'
write(*,*) ''
end if
inrcoupling = inrcoupling +1
!
! here to add all the aditional coupling types ...
!
! here to add all the aditional coupling types ...
!
! here to add all the aditional coupling types ...
!
write(*,*) ' All transformations completed'
write(*,*) ' '
if(print_level.gt.0) call printas
if(print_level.ge.0) call print_DataBasis(nr_of_j_count,thresh)
!
!classification and evaluation
call main_evaluation(nr_of_j_count,nr_of_j, &
iwrite_classifications,iwrite_classifications_evaluations, &
iwrite_suggestions,print_level)
end if
else
stop 'STOP at subroutine main: not valid list of couplings'
end if
END DO
close(2000+iread_csf)
!
! write(*,*) ' end subroutine main'
end subroutine main
!
!--------------------------------------
!
function evaluate_couplings(couplings) result(rez)
!--------------------------------------------------------------------
! This function checks the consistency of the
! input string "couplings" i.e. checks whether
! it contains the "y" and "n" characters only
!
!--------------------------------------------------------------------
!
character(len=13), intent(in) :: couplings
logical::rez
integer::i
rez=.true.
do i=1, NR_OF_AVIALABLE_COUPLINGS, 1
if(couplings(i:i).ne.'y'.and.couplings(i:i).ne.'n') then
rez=.false.
exit
end if
end do
end function evaluate_couplings
!
!--------------------------------------
!
function find_nr_of_couplings(couplings) result(irez)
!--------------------------------------------------------------------
! This function finds the number of
! requested couplings i.e. the number of
! "y" characters in the input string "couplings"
!
!--------------------------------------------------------------------
!
character(len=13), intent(in) :: couplings
integer::irez
integer::i
irez=0
do i=1, NR_OF_AVIALABLE_COUPLINGS, 1
if(couplings(i:i).eq.'y') irez=irez+1
end do
end function find_nr_of_couplings
!
!--------------------------------------
!
subroutine getdataGG(data_source,icoupling_nr_in_expansions, &
print_level,nr_of_j)
!--------------------------------------------------------------------
! This processes the data input (will have sence
! when there will be more than one data input interface)
!
!--------------------------------------------------------------------
integer,intent(in) :: data_source, icoupling_nr_in_expansions
integer,intent(in) :: print_level
integer,intent(out) :: nr_of_j
! write(*,*) ' subroutine getdata'
select case (data_source)
case(1)
! write(*,*)' mchf data'
!GG call get_mchf_data(icoupling_nr_in_expansions, print_level)
call get_mchf_data(1, icoupling_nr_in_expansions, &
print_level, nr_of_j)
case default
write(*,*)'Unknown data source', data_source
write(*,*)'STOP at subroutine getdata, module Coupling_main:',&
' Unknown data source'
stop
end select
! write(*,*) ' end subroutine getdata'
end subroutine getdataGG
!
!--------------------------------------
!
subroutine getdata(data_source,icoupling_nr_in_expansions, &
print_level,nr_of_j,icase)
!--------------------------------------------------------------------
! This processes the data input (will have sence
! when there will be more than one data input interface)
!
!--------------------------------------------------------------------
integer,intent(in) :: data_source, icoupling_nr_in_expansions
integer,intent(in) :: print_level, icase
integer,intent(inout) :: nr_of_j
! write(*,*) ' subroutine getdata'
select case (data_source)
case(1)
! write(*,*)' mchf data'
!GG call get_mchf_data(icoupling_nr_in_expansions, print_level)
call get_mchf_data(icase, icoupling_nr_in_expansions, &
print_level,nr_of_j)
case default
write(*,*)'Unknown data source', data_source
write(*,*)'STOP at subroutine getdata, module Coupling_main:',&
' Unknown data source'
stop
end select
! write(*,*) ' end subroutine getdata'
end subroutine getdata
!
subroutine iseiti
!--------------------------------------------------------------------
! This subroutine deallocates the general data
! arrays
!
!--------------------------------------------------------------------
implicit none
integer::error
integer::icoupling, istate, icsf
!write(*,*) ''
! write(*,*) ' subroutine iseiti'
!
!deallocate states
!
if(associated(states%states)) deallocate(states%states,STAT=error)
!
!deallocate expansions
!
if(associated(all_expansions%coupling_expansions)) then
do icoupling=1, all_expansions%nr_of_coupling_expansions
if(associated(all_expansions%coupling_expansions( &
icoupling)%expansions)) then
do istate=1,all_expansions%coupling_expansions( &
icoupling)%nr_of_expansions
if(associated(all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%coeffs)) &
deallocate(all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%coeffs,STAT=error)
!set up deallocation of arrays inside csfs
if(associated(all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs)) then
do icsf=1,all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%size,1
if(associated(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%subc)) &
deallocate(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%subc)
if(associated(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%subc_cfg)) &
deallocate(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%subc_cfg)
if(associated(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%iM1)) &
deallocate(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%iM1)
if(associated(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%iM2)) &
deallocate(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%iM2)
if(associated(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%iJ)) &
deallocate(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%iJ)
end do
deallocate(all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs,STAT=error)
end if
end do
deallocate(all_expansions%coupling_expansions( &
icoupling)%expansions, STAT = error)
end if
end do
end if
!
!----- deallocate classification data --------------------
!
if(associated(all_classifications%couplings)) then
do icoupling=1, all_classifications%nr_of_couplings
if(associated(all_classifications%couplings(icoupling)% &
states)) deallocate(all_classifications%couplings( &
icoupling)%states, STAT=error)
end do !icoupling
deallocate(all_classifications%couplings, STAT=error)
end if !associated(all_classifications%couplings)
!
!----- deallocate classification evaluation data --------------------
!
if(associated(all_evaluations%R)) then
do icoupling=1, all_evaluations%nr_of_couplings
!GG if(associated(all_evaluations%R(icoupling)%RJ_values)) &
!GG deallocate(all_evaluations%R(icoupling)%RJ_values,STAT=error)
!GG if(associated(all_evaluations%R(icoupling)%J)) &
!GG deallocate(all_evaluations%R(icoupling)%J,STAT=error)
end do !icoupling
deallocate(all_evaluations%R, STAT=error)
end if !associated(all_evaluations%R)
!
! write(*,*) ' end subroutine iseiti'
!
end subroutine iseiti
!--------------------------------------
!
subroutine printas
!--------------------------------------------------------------------
! This subroutine prints the expansions to the file
!
!--------------------------------------------------------------------
implicit none
integer:: icoupling, istate, icsf, 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(iwrite_expansions,*)'-------------------------------------'
write(iwrite_expansions,*)'Info about states'
write(iwrite_expansions,*)'nr_of_states:', states%nr_of_states
write(iwrite_expansions,*)' '
! write(*,*) ' subroutine printas'
if(associated(all_expansions%coupling_expansions)) then
do icoupling=1, all_expansions%nr_of_coupling_expansions, 1
write(iwrite_expansions,*) &
'*************************************'
write(iwrite_expansions,*) &
coupling_descriptions(all_expansions% &
coupling_expansions(icoupling)%icoupling)% &
long_name
write(iwrite_expansions,*)' '
if(associated(all_expansions%coupling_expansions( &
icoupling)%expansions)) then
if(all_expansions%coupling_expansions(icoupling)% &
nr_of_expansions.ne.states%nr_of_states) then
write(*,*) 'stop at subroutine printas: ', &
'all_expansions%coupling_expansions(', &
')%nr_of_expansions.ne.states%nr_of_states'
stop
end if
do istate=1, states%nr_of_states
write(iwrite_expansions,*) &
'----------------------------'
write(iwrite_expansions,*)'state Nr.',istate
write(iwrite_expansions,'(3x,a3,a4,a9,3x,f15.8)')&
'J = ', JVAL(states%states(istate)%J), &
' Energy =',states%states(istate)%energy
write(iwrite_expansions,'(3x,a28,i7)') &
'expansion size: ', &
all_expansions%coupling_expansions(icoupling)% &
expansions(istate)%size
write(iwrite_expansions,*)''
if(associated(all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs)) then
do icsf=1,all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%size,1
if(icsf ==1)write(iwrite_expansions,*)'csf Nr.'
if(associated(all_expansions% &
coupling_expansions(icoupling)%expansions( &
istate)%csfs(icsf)%subc_cfg)) then
if(coupling_descriptions( &
all_expansions%coupling_expansions( &
icoupling)%icoupling)%long_name == &
'jj1 coupling' .and. &
all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs( &
icsf)%nosubc == 1) then
number_1 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(1), &
2,1000)
number_2 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(1), &
1,1000)
if(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il /=0 ) then
call gettermjj (2*all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il -1, &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
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_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il+1, &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM1(1),1,1000),jj_2_term,num_2)
!
write(iwrite_expansions, &
'(1x,i5,3x,i2,a2,"(",i1,")", &
i2,a2,"(",i1,")",6x,a6,f10.7)')icsf,&
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il,jj_1_term(number_1)%j), &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM1(1),2,1000), &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il,jj_2_term(number_2)%j), &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM1(1),1,1000), &
!
'coeff:',all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%coeffs(icsf)
else if(all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs(icsf)%&
nosubc == 1) then
write(iwrite_expansions, &
'(1x,i5,3x,i2,a1,"(",i1,")",6x,a6,f10.7)')&
icsf,all_expansions%coupling_expansions(&
icoupling)%expansions(istate)%csfs( &
icsf)%subc_cfg(1)%in,CVAL(1, &
all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs( &
icsf)%subc_cfg(1)%il),all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%subc_cfg( &
1)%iN_big,'coeff:',all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%coeffs(icsf)
else if(coupling_descriptions( &
all_expansions%coupling_expansions( &
icoupling)%icoupling)%long_name == &
'LScjj coupling' .and. &
all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs( &
icsf)%nosubc == 2) then
number_1 = all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM1(2)
number_2 = all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(2)
if(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il /=0 ) then
call gettermjj (2*all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il -1, all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
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_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il+1,all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(1), &
jj_2_term,num_2)
write(iwrite_expansions, &
'(1x,i5,3x,i2,a1,"(",i1,")",2x, &
2(i2,a2,"(",i1,")"),6x,a6,f10.7)')icsf,&
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%in, &
CVAL(1,all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il),all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%iN_big, &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il,jj_1_term(number_1)%j), &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM1(1), &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il,jj_2_term(number_2)%j), &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(2), &
'coeff:',all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%coeffs(icsf)
else if(coupling_descriptions( &
all_expansions%coupling_expansions( &
icoupling)%icoupling)%long_name == &
'jj2 coupling' .and. &
all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs( &
icsf)%nosubc == 2) then
number_1 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM1(2), &
2,1000)
number_2 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(2), &
2,1000)
number_3 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM1(2), &
1,1000)
number_4 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(2), &
1,1000)
if(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il /=0 ) then
call gettermjj (2*all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il -1, &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
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_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il+1, &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM2(1),2,1000),jj_2_term,num_2)
!
if(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il /=0 ) then
call gettermjj (2*all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il -1, &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM1(1),1,1000),jj_3_term,num_3)
else
jj_3_term(number_3)%j = -1
jj_3_term(number_3)%subshellJ = 0
jj_3_term(number_3)%nu = 0
end if
call gettermjj(2*all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il+1, &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM2(1),1,1000),jj_4_term,num_4)
write(iwrite_expansions, &
'(1x,i5,3x,i2,a2,"(",i1,")", &
3(i2,a2,"(",i1,")",6x),a6,f10.7)')icsf,&
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il,jj_1_term(number_1)%j), &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM1(1),2,1000), &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il,jj_2_term(number_2)%j), &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM2(1),2,1000), &
!
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il,jj_3_term(number_3)%j), &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM1(1),1,1000), &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(2)%il,jj_4_term(number_4)%j), &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
iM2(1),1,1000), &
!
'coeff:',all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%coeffs(icsf)
else if(all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs(icsf)%&
nosubc == 2) then
write(iwrite_expansions, &
'(1x,i5,3x,2(i2,a1,"(",i1,")"),6x,a6, &
f10.7)') icsf,(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(j)%in,CVAL(1,all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(j)%il),all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(j)%iN_big,j=1,2),'coeff:', &
all_expansions%coupling_expansions( &
icoupling)%expansions(istate)% &
coeffs(icsf)
else if(coupling_descriptions( &
all_expansions%coupling_expansions( &
icoupling)%icoupling)%long_name == &
'cLSJ3 coupling' .and. &
all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs( &
icsf)%nosubc == 3) then
number_1 = all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM1(3)
number_2 = all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(3)
if(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il /=0 ) then
call gettermjj (2*all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il -1, all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
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_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il+1,all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(1), &
jj_2_term,num_2)
write(iwrite_expansions, &
'(1x,i5,3x,2(i2,a2,"(",i1,")"), &
2(i2,a1,"(",i1,")"),6x,a6,f10.7)')icsf,&
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il,jj_1_term(number_1)%j), &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM1(1), &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%in, &
LSJVAL(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(1)%il,jj_2_term(number_2)%j), &
all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(1), &
(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(j)%in, &
CVAL(1,all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(j)%il),all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)% &
subc_cfg(j)%iN_big, j=2,3), &
'coeff:',all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%coeffs(icsf)
!
else if(coupling_descriptions( &
all_expansions%coupling_expansions( &
icoupling)%icoupling)%long_name == &
'jj3 coupling' .and. &
all_expansions%coupling_expansions( &
icoupling)%expansions(istate)%csfs( &
icsf)%nosubc == 3) then
number_1 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM1(2), &
2,1000)
number_2 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(2), &
2,1000)
number_3 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM1(2), &
1,1000)
number_4 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(2), &
1,1000)
number_5 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(3), &
2,1000)
number_6 = &
JTHN(all_expansions% &
coupling_expansions(icoupling)% &
expansions(istate)%csfs(icsf)%iM2(3), &
1,1000)