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Coupling_transform_cfg_LSLS3.f90
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Coupling_transform_cfg_LSLS3.f90
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!
!***********************************************************************
!
module Coupling_transform_cfg_LSLS3
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
use Coupling_constants
use Coupling_structures
use Coupling_data
!-----------------------------------------------
! R o u t i n e s
!-----------------------------------------------
public :: main_cfg_lsls3
public :: count_nr_of_csfs_LS3
public :: delete_cfg_expansions
private :: form_list_nomach_csfs
private :: form_csfs_LS3
private :: matrix_LS_LS3
private :: dotransform_LSLS3
private :: print_cfg_LSLS3
private :: equivalent_LSLS3
!-----------------------------------------------
! D e f i n i t i o n s
!-----------------------------------------------
type::Ji_lists
integer::nr_of_csf !serial number of csf_LS in csfs_LS
type(list),dimension(:),pointer::Ji !i=1..nr_of_subc
end type Ji_lists
!
type:: cfg_Ji_lists
integer::nr_of_subc
integer::nr_of_nomach_csfs
type(Ji_lists),dimension(:),pointer::csfs_Ji !i=1..nr_of_nomach_csfs
end type cfg_Ji_lists
!
type(expansion), public :: expansion_cfg_LS
type(expansion), public :: expansion_cfg_LS3
!
type(list), private ::nomach_csfs_ls
type(cfg_Ji_lists), private::cfg_Ji_structure
!-----------------------------------------------
!
contains
!
!***********************************************************************
! *
subroutine main_cfg_lsls3(print_level)
! *
! This is managerial subroutine *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent(in) :: print_level
integer::error
integer::itype
expansion_cfg_LS3%nr_of_state=expansion_cfg_LS%nr_of_state
call form_list_nomach_csfs
itype=0
call form_csfs_LS3(itype)
call dotransform_LSLS3
if(print_level.gt.1) call print_cfg_LSLS3(2)
deallocate(nomach_csfs_ls%items, STAT = error)
end subroutine main_cfg_lsls3
!
!***********************************************************************
! *
subroutine count_nr_of_csfs_LS3(nr_of_csfs)
! *
! This subroutine counts the number of oneconfigurational *
! expansion in LS3 coupling *
! (corresponding to the one in the JJ coupling "expansion_cfg_LS") *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent(out):: nr_of_csfs
integer::error
integer::itype
if(expansion_cfg_LS%csfs(1)%nosubc /= 3) then
write(*,*) &
'ERROR at subroutine count_nr_of_csfs_LS3: nosubc /= 3'
write(*,*) &
'(you can use LS3 coupling with subshells number = 3)'
write(*,*) 'At presint number of subshells is', &
expansion_cfg_LS%csfs(1)%nosubc
write(*,*)'program is terminated'
stop
end if
expansion_cfg_LS3%nr_of_state=expansion_cfg_LS%nr_of_state
call form_list_nomach_csfs
itype=1
call form_csfs_LS3(itype)
nr_of_csfs = expansion_cfg_LS3%size
if(associated(nomach_csfs_ls%items)) &
deallocate(nomach_csfs_ls%items,STAT=error)
end subroutine count_nr_of_csfs_LS3
!
!***********************************************************************
! *
subroutine delete_cfg_expansions
! *
! This subroutine deallocates the arrays of *
! oneconfigurational expansions "expansion_cfg_LS3" and *
! "expansion_cfg_LS" *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
integer::icsf
!
!write(iwrite_log,'(6x,a21)') 'delete_cfg_expansions'
!
!delete expansion_cfg_LS3
if(associated(expansion_cfg_LS3%coeffs)) &
deallocate(expansion_cfg_LS3%csfs)
if(associated(expansion_cfg_LS3%csfs)) then
do icsf=1, expansion_cfg_LS3%size
if(associated(expansion_cfg_LS3%csfs(icsf)%subc_cfg)) &
deallocate(expansion_cfg_LS3%csfs(icsf)%subc_cfg)
if(associated(expansion_cfg_LS3%csfs(icsf)%subc)) &
deallocate(expansion_cfg_LS3%csfs(icsf)%subc)
if(associated(expansion_cfg_LS3%csfs(icsf)%iM1)) &
deallocate(expansion_cfg_LS3%csfs(icsf)%iM1)
if(associated(expansion_cfg_LS3%csfs(icsf)%iM2)) &
deallocate(expansion_cfg_LS3%csfs(icsf)%iM2)
if(associated(expansion_cfg_LS3%csfs(icsf)%iJ)) &
deallocate(expansion_cfg_LS3%csfs(icsf)%iJ)
end do
deallocate(expansion_cfg_LS3%csfs)
end if
expansion_cfg_LS3%size=0
expansion_cfg_LS3%nr_of_state=0
!
!delete expansion_cfg_LS
if(associated(expansion_cfg_LS%coeffs)) &
deallocate(expansion_cfg_LS%csfs)
if(associated(expansion_cfg_LS%csfs)) then
do icsf=1, expansion_cfg_LS%size
if(associated(expansion_cfg_LS%csfs(icsf)%subc_cfg)) &
deallocate(expansion_cfg_LS%csfs(icsf)%subc_cfg)
if(associated(expansion_cfg_LS%csfs(icsf)%subc)) &
deallocate(expansion_cfg_LS%csfs(icsf)%subc)
if(associated(expansion_cfg_LS%csfs(icsf)%iM1)) &
deallocate(expansion_cfg_LS%csfs(icsf)%iM1)
if(associated(expansion_cfg_LS%csfs(icsf)%iM2)) &
deallocate(expansion_cfg_LS%csfs(icsf)%iM2)
if(associated(expansion_cfg_LS%csfs(icsf)%iJ)) &
deallocate(expansion_cfg_LS%csfs(icsf)%iJ)
end do
deallocate(expansion_cfg_LS%csfs)
end if
expansion_cfg_LS%size=0
expansion_cfg_LS%nr_of_state=0
!
!write(iwrite_log,'(6x,a25)') 'end delete_cfg_expansions'
!
end subroutine delete_cfg_expansions
!
!***********************************************************************
! *
function equivalent_LSLS3(csf1, csf2) result(rez)
! *
! This function defines the "equivalency" of *
! two csfs in LS coupling for the formation of LS3 csfs *
! (for notion of the "equivalency" see the *
! description in the program) *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
type(csf_LS) :: csf1, csf2
logical :: rez
integer::isubc
rez = .true.
if(csf1%nosubc /= 3 .or. csf2%nosubc /= 3) then
write(*,*)'ERROR at subroutine equivalent_LSLS3: ', &
'csf1%nosubc /= 3 .or. csf2%nosubc /= 3'
write(*,*)'(you can use LS3 coupling with shell number 3)'
write(*,*)'program will be terminated'
stop
end if
if(csf1%nosubc.eq.csf2%nosubc) then
do isubc=1,csf1%nosubc
if(.not.csf1%subc_cfg(isubc)==csf2%subc_cfg(isubc)) then
rez=.false.
exit
else if(.not.csf1%subc(isubc)==csf2%subc(isubc)) then
rez=.false.
exit
end if
if(isubc /= 2) then
if(.not.csf1%iM1(isubc)==csf2%iM1(isubc)) then
rez=.false.
exit
else if(.not.csf1%iM2(isubc)==csf2%iM2(isubc)) then
rez=.false.
exit
end if
end if
end do
else
rez=.false.
end if
end function equivalent_LSLS3
!
!***********************************************************************
! *
subroutine form_list_nomach_csfs
! *
! This subroutine form the list of serial numbers *
! in "expansion_cfg_LS" of "nonequivalent" LS coupling csfs *
! (for notion of the "equivalency" see the *
! description in the program) *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer:: inomach_counter
integer, dimension(:), pointer :: temp_list
integer::icsf_LS, inew
logical:: new_csf
!
inomach_counter=0
allocate(temp_list(expansion_cfg_LS%size))
!
do icsf_LS=1,expansion_cfg_LS%size,1
new_csf = .true.
do inew = 1, inomach_counter, 1
if(equivalent_LSLS3(expansion_cfg_LS%csfs(icsf_LS), &
expansion_cfg_LS%csfs(temp_list(inew)))) new_csf = .false.
end do
if(new_csf) then
inomach_counter = inomach_counter + 1
if(inomach_counter.gt.expansion_cfg_LS%size) then
write(*,*) 'stop at subroutine define_nomach: ', &
'inomach_counter.gt.expansion_cfg_LS%size'
stop
end if
temp_list(inomach_counter)= icsf_LS
end if
end do
!
nomach_csfs_LS%list_size = inomach_counter
!
allocate(nomach_csfs_LS%items(nomach_csfs_LS%list_size))
!
do icsf_LS=1, nomach_csfs_LS%list_size, 1
nomach_csfs_LS%items(icsf_LS) = temp_list(icsf_LS)
end do
!
deallocate(temp_list)
!----- print down data -----------
!write(iwrite_log, *)'Nonmaching csfs_LS:'
!write(iwrite_log, *)' Nr. icsf_nr '
!do icsf_LS=1, nomach_csfs_LS%list_size, 1
! write(iwrite_log, '(4x,i3,2x,i3)') icsf_LS, nomach_csfs_LS%items(icsf_LS)
!end do !icsf_LS
!write(iwrite_log, *)' '
!
end subroutine form_list_nomach_csfs
!
!***********************************************************************
! *
subroutine form_csfs_LS3(itype)
! *
! This subroutine forms the oneconfigurational *
! expansion in LS3 coupling "expansion_cfg_LS3", *
! correponding to the one in LS coupling "expansion_cfg_LS" *
! *
! Written by G. Gaigalas, *
! NIST last update: February 2020 *
! *
!***********************************************************************
implicit none
!type(cfg_Ji_lists),intent(in)::cfg_Ji_structure
integer:: itype !defines the type of execution
!itype=1 - to find the number
!of csfs_LS3 only,
!itype.ne.1 - perform full
!calculation
integer :: inr_of_csfs_LS3 !, icsf_nr
integer :: icsf_LS, icsf_LS3
integer :: L, L_min, L_max, IS, IS_min, IS_max
integer :: isubc_aviable, ITTK
integer :: inosubc, isubc
integer :: iJ_total
integer :: inr_of_csf_in_expansion_LS
!
isubc_aviable = 3
if(expansion_cfg_LS%csfs(1)%nosubc.gt.isubc_aviable) then
write(*,*) "is available =",isubc_aviable," we have =", &
expansion_cfg_LS%csfs(1)%nosubc
write(*,*) 'STOP at subroutine define_number_of_csfs_LS3 ', &
'module transform_lsjj: cfg_Ji_structure%nr_of_subc.gt.', &
'isubc_aviable'
stop
end if
!
!write(*,*) ' subroutine form_csfs_LS3'
!write(iwrite_log,*) ' subroutine form_csfs_LS3'
!
iJ_total=states%states(expansion_cfg_LS%nr_of_state)%J
!
call define_number_of_csfs_LS3(inr_of_csfs_LS3)
!
expansion_cfg_LS3%size=inr_of_csfs_LS3
if(itype.ne.1) then
allocate(expansion_cfg_LS3%csfs(expansion_cfg_LS3%size))
allocate(expansion_cfg_LS3%coeffs(expansion_cfg_LS3%size))
icsf_LS3=0
do icsf_LS=1, nomach_csfs_ls%list_size,1
inr_of_csf_in_expansion_LS = nomach_csfs_ls%items(icsf_LS)
inosubc = expansion_cfg_LS%csfs( &
inr_of_csf_in_expansion_LS)%nosubc
L_min = iabs( &
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%subc(2)%iL-&
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%subc(3)%iL)
L_max = &
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%subc(2)%iL+&
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%subc(3)%iL
IS_min = iabs( &
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%subc(2)%iS-&
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%subc(3)%iS)
IS_max = &
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%subc(2)%iS+&
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%subc(3)%iS
do L = L_min, L_max, 2
if(ITTK( &
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%iM1(1),&
expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%iM1(3),&
L) == 1)then
do IS = IS_min, IS_max, 2
if(ITTK( &
2*expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%&
iM2(1),&
2*expansion_cfg_LS%csfs(inr_of_csf_in_expansion_LS)%&
iM2(3),&
2*IS) == 1) then
icsf_LS3 = icsf_LS3 + 1
if(icsf_LS3.gt.expansion_cfg_LS3%size) then
write(8,*) 'stop at subroutine form_csfs_LS3:',&
' icsf_nr.gt.expansion_cfg_LS3%size'
stop
end if
expansion_cfg_LS3%csfs(icsf_LS3)%nosubc=inosubc
allocate(expansion_cfg_LS3%csfs(icsf_LS3)% &
subc_cfg(expansion_cfg_LS3%csfs(icsf_LS3)% &
nosubc))
allocate(expansion_cfg_LS3%csfs(icsf_LS3)% &
subc(expansion_cfg_LS3%csfs(icsf_LS3)%nosubc))
allocate(expansion_cfg_LS3%csfs(icsf_LS3)%iM1( &
expansion_cfg_LS3%csfs(icsf_LS3)%nosubc))
allocate(expansion_cfg_LS3%csfs(icsf_LS3)%iM2( &
expansion_cfg_LS3%csfs(icsf_LS3)%nosubc))
allocate(expansion_cfg_LS3%csfs(icsf_LS3)%iJ( &
expansion_cfg_LS3%csfs(icsf_LS3)%nosubc))
do isubc=1,expansion_cfg_LS3%csfs(icsf_LS3)% &
nosubc,1
expansion_cfg_LS3%csfs(icsf_LS3)%subc_cfg( &
isubc) = expansion_cfg_LS%csfs( &
inr_of_csf_in_expansion_LS)%subc_cfg(isubc)
expansion_cfg_LS3%csfs(icsf_LS3)%subc(isubc) = &
expansion_cfg_LS%csfs( &
inr_of_csf_in_expansion_LS)%subc(isubc)
expansion_cfg_LS3%csfs(icsf_LS3)%iJ(isubc)=0
if(isubc == 2) then
expansion_cfg_LS3%csfs(icsf_LS3)%iM1(isubc)= L
expansion_cfg_LS3%csfs(icsf_LS3)%iM2(isubc)= IS
else
expansion_cfg_LS3%csfs(icsf_LS3)%iM1(isubc) =&
expansion_cfg_LS%csfs( &
inr_of_csf_in_expansion_LS)%iM1(isubc)
expansion_cfg_LS3%csfs(icsf_LS3)%iM2(isubc) =&
expansion_cfg_LS%csfs( &
inr_of_csf_in_expansion_LS)%iM2(isubc)
end if
end do
end if
end do
end if
end do
end do
!
end if
!
!write(*,*) ' end subroutine form_csfs_LS3'
!write(iwrite_log,*) ' end subroutine form_csfs_LS3'
!
contains
!
!***********************************************************************
! *
subroutine define_number_of_csfs_LS3(irez)
! *
! This subroutine defines the number of csfs in LS3 coupling *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent(out) :: irez
integer :: L, L_min, L_max, IS, IS_min, IS_max
integer :: isubc_aviable
integer :: icsf, icsf_nr, ITTK
isubc_aviable = 3
if(expansion_cfg_LS%csfs(1)%nosubc .gt. isubc_aviable) then
write(*,*) 'STOP at subroutine define_number_of_csfs_LS3 ', &
'module transform_lsls3:cfg_Ji_structure%nr_of_subc.gt.',&
'isubc_aviable'
stop
end if
irez=0
do icsf=1, nomach_csfs_ls%list_size,1
icsf_nr = nomach_csfs_ls%items(icsf)
L_min = iabs( &
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%iL- &
expansion_cfg_LS%csfs(icsf_nr)%subc(3)%iL)
L_max = &
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%iL+ &
expansion_cfg_LS%csfs(icsf_nr)%subc(3)%iL
IS_min = iabs( &
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%iS- &
expansion_cfg_LS%csfs(icsf_nr)%subc(3)%iS)
IS_max = &
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%iS+ &
expansion_cfg_LS%csfs(icsf_nr)%subc(3)%iS
do L = L_min, L_max, 2
if(ITTK( &
expansion_cfg_LS%csfs(icsf_nr)%iM1(1), &
expansion_cfg_LS%csfs(icsf_nr)%iM1(3),L) == 1)then
do IS = IS_min, IS_max, 2
if(ITTK( &
2*expansion_cfg_LS%csfs(icsf_nr)%iM2(1), &
2*expansion_cfg_LS%csfs(icsf_nr)%iM2(3), &
2*IS) == 1)irez = irez + 1
end do
end if
end do
end do
end subroutine define_number_of_csfs_LS3
end subroutine form_csfs_LS3
!
!***********************************************************************
! *
subroutine matrix_LS_LS3(icsf_LS,icsf_LS3,rez)
! *
! This subroutine calculates the transformation *
! matrix element between two csfs (in LS and LS3 couplings) *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer,intent(in) :: icsf_LS, icsf_LS3
real(kind=dp),intent(out) :: rez
integer :: L_12, L_3, L_123, L_4, L_34, L
integer :: IS_12, IS_3, IS_123, IS_4, IS_34, IS
integer :: nosubc !number of subshells
nosubc=expansion_cfg_LS%csfs(1)%nosubc
rez = ZERO_dp
! print*,"matrix_LS_LS3", &
! equivalent_LSLS3(expansion_cfg_LS%csfs(icsf_LS),expansion_cfg_LS3%csfs(icsf_LS3))
if(equivalent_LSLS3(expansion_cfg_LS%csfs(icsf_LS), &
expansion_cfg_LS3%csfs(icsf_LS3))) then
L_12 = expansion_cfg_LS%csfs(icsf_LS)%iM1(1)
L_3 = expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iL
L_123 = expansion_cfg_LS%csfs(icsf_LS)%iM1(2)
L_4 = expansion_cfg_LS%csfs(icsf_LS)%subc(3)%iL
L_34 = expansion_cfg_LS3%csfs(icsf_LS3)%iM1(2)
L = expansion_cfg_LS%csfs(icsf_LS)%iM1(3)
IS_12 = expansion_cfg_LS%csfs(icsf_LS)%iM2(1)
IS_3 = expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iS
IS_123 = expansion_cfg_LS%csfs(icsf_LS)%iM2(2)
IS_4 = expansion_cfg_LS%csfs(icsf_LS)%subc(3)%iS
IS_34 = expansion_cfg_LS3%csfs(icsf_LS3)%iM2(2)
IS = expansion_cfg_LS%csfs(icsf_LS)%iM2(3)
call LS3PER(L_12, L_3, L_123, L_4, L_34, L, &
IS_12,IS_3,IS_123,IS_4,IS_34,IS,rez)
end if
end subroutine matrix_LS_LS3
!
!***********************************************************************
! *
subroutine dotransform_LSLS3
! *
! This subroutine calculates the weights of the *
! expansions in the LS3 coupling *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
real(kind=dp)::coeff_LS3,coeff_LS, melement, sum_of_state
integer::icsf_LS,icsf_LS3
!
melement=0.
sum_of_state = 0.
do icsf_LS3=1,expansion_cfg_LS3%size
coeff_LS3 = 0.
do icsf_LS=1, expansion_cfg_LS%size
call matrix_LS_LS3(icsf_LS,icsf_LS3,melement)
coeff_LS=expansion_cfg_LS%coeffs(icsf_LS)
coeff_LS3 = coeff_LS3 + coeff_LS*melement
end do
if((dabs(coeff_LS3)-dp_coeff_precision).gt.ONE_dp) then
write(*,*)'possible error at subroutine dotransform_LSLS3:',&
' coeff_LS3=',coeff_LS3
write(iwrite_log,*)'possible error at subroutine ', &
'dotransform_LSLS3: coeff_LS3=',coeff_LS3
end if
expansion_cfg_LS3%coeffs(icsf_LS3)= coeff_LS3
sum_of_state = sum_of_state + coeff_LS3*coeff_LS3
end do
!
if((sum_of_state-TWO_dp*dp_coeff_precision).gt.ONE_dp) then
write(*,*)'possible error at subroutine dotransform_LSLS3: ', &
'sum_of_state=',sum_of_state
write(iwrite_log,*)'possible error at subroutine ', &
'dotransform_LSLS3: sum_of_state=',sum_of_state
end if
!
end subroutine dotransform_LSLS3
!
!***********************************************************************
! *
subroutine print_cfg_LSLS3(itype)
! *
! This subroutine prints the oneconfigurational *
! expansions to the unit "iwrite_cfg_expansions_LS3" *
! (see module "Coupling_constants") *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent(in) :: itype
integer :: icsf, isubc, j
character(len=1) :: CVAL
character(len=4) :: JVAL
!
! LS - Coupling
!
if(itype.gt.0) then
write(iwrite_cfg_expansions_LS3,*) &
'-------------------------------------'
write(iwrite_cfg_expansions_LS3,*) &
'state Nr.',expansion_cfg_LS%nr_of_state
write(iwrite_cfg_expansions_LS3,'(3x,a3,a4,a9,3x,f15.8)') &
'J =', JVAL(states%states(expansion_cfg_LS%nr_of_state)%J), &
' Energy =',states%states(expansion_cfg_LS%nr_of_state)%energy
write(iwrite_cfg_expansions_LS3,'(3x,a30,i2)') &
'expansion size (LS coupling): ', expansion_cfg_LS%size
write(iwrite_cfg_expansions_LS3,*)''
if(associated(expansion_cfg_LS%csfs)) then
do icsf=1,expansion_cfg_LS%size
if(associated(expansion_cfg_LS%csfs(icsf)%subc_cfg)) then
if(icsf ==1)write(iwrite_cfg_expansions_LS3,*) &
'csf Nr.'
if(expansion_cfg_LS%csfs(icsf)%nosubc == 1) then
write(iwrite_cfg_expansions_LS3, &
'(1x,i5,3x,i2,a1,"(",i1,")",6x,a6,f10.7)') icsf, &
expansion_cfg_LS%csfs(icsf)%subc_cfg(1)%in, &
CVAL(1,expansion_cfg_LS%csfs(icsf)%subc_cfg(1)%il),&
expansion_cfg_LS%csfs(icsf)%subc_cfg(1)%iN_big, &
'coeff:',expansion_cfg_LS%coeffs(icsf)
else if (expansion_cfg_LS%csfs(icsf)%nosubc == 2) then
write(iwrite_cfg_expansions_LS3, &
'(1x,i5,3x,2(i2,a1,"(",i1,")"),6x,a6,f10.7)')icsf,&
(expansion_cfg_LS%csfs(icsf)%subc_cfg(j)%in, &
CVAL(1,expansion_cfg_LS%csfs(icsf)%subc_cfg(j)%il),&
expansion_cfg_LS%csfs(icsf)%subc_cfg(j)%iN_big, &
j=1,2), &
'coeff:',expansion_cfg_LS%coeffs(icsf)
else if (expansion_cfg_LS%csfs(icsf)%nosubc == 3) then
write(iwrite_cfg_expansions_LS3, &
'(1x,i5,3x,3(i2,a1,"(",i1,")"),6x,a6,f10.7)')icsf,&
(expansion_cfg_LS%csfs(icsf)%subc_cfg(j)%in, &
CVAL(1,expansion_cfg_LS%csfs(icsf)%subc_cfg(j)%il),&
expansion_cfg_LS%csfs(icsf)%subc_cfg(j)%iN_big, &
j=1,3), &
'coeff:',expansion_cfg_LS%coeffs(icsf)
else
STOP &
'To many coupled shells in Coupling_transform_cfg_LSLS3'
end if
else
write(iwrite_cfg_expansions_LS3,'(9x,a51)') &
'expansion_cfg_LS%csfs(icsf)%subc_cfg NOT associated'
end if
if(associated(expansion_cfg_LS%csfs(icsf)%subc) &
.and.associated(expansion_cfg_LS%csfs(icsf)%iM1) &
.and.associated(expansion_cfg_LS%csfs(icsf)%iM2)) then
if(expansion_cfg_LS%csfs(icsf)%nosubc == 1) then
write(iwrite_cfg_expansions_LS3, &
'(13x,i2,a1,i1)') &
expansion_cfg_LS%csfs(icsf)%subc(1)%iS+1, &
CVAL(2,expansion_cfg_LS%csfs(icsf)%subc(1)%iL),&
expansion_cfg_LS%csfs(icsf)%subc(1)%inr
else if (expansion_cfg_LS%csfs(icsf)%nosubc == 2) then
write(iwrite_cfg_expansions_LS3, &
'(12x,7(1x,i2,a1,i1))') &
(expansion_cfg_LS%csfs(icsf)%subc(j)%iS+1, &
CVAL(2,expansion_cfg_LS%csfs(icsf)%subc(j)%iL),&
expansion_cfg_LS%csfs(icsf)%subc(j)%inr, &
j=1,2), &
expansion_cfg_LS%csfs(icsf)%iM2(2)+1, &
CVAL(2,expansion_cfg_LS%csfs(icsf)%iM1(2))
else if (expansion_cfg_LS%csfs(icsf)%nosubc == 3) then
write(iwrite_cfg_expansions_LS3, &
'(12x,3(1x,i2,a1,i1),3(1x,i2,a1))') &
(expansion_cfg_LS%csfs(icsf)%subc(j)%iS+1, &
CVAL(2,expansion_cfg_LS%csfs(icsf)%subc(j)%iL), &
expansion_cfg_LS%csfs(icsf)%subc(j)%inr, &
j=1,3), &
(expansion_cfg_LS%csfs(icsf)%iM2(j)+1, &
CVAL(2,expansion_cfg_LS%csfs(icsf)%iM1(j)),j=2,3)
end if
else
write(iwrite_cfg_expansions_LS3,'(9x,a63)') &
'expansion_cfg_LS%csfs(icsf)%subc (or iM1 or iM2) NOT associated'
end if
write(iwrite_cfg_expansions_LS3,*)' '
end do
else
write(iwrite_cfg_expansions_LS3,*) &
'expansion_cfg_LS%csfs NOT associated'
end if
end if
!
! LS3 - Coupling
!
if(itype.gt.1) then
write(iwrite_cfg_expansions_LS3,*) &
'-------------------------------------'
write(iwrite_cfg_expansions_LS3,*) &
'state Nr.',expansion_cfg_LS3%nr_of_state
write(iwrite_cfg_expansions_LS3,'(3x,a3,a4,a9,3x,f15.8)') &
'J =', JVAL(states%states(expansion_cfg_LS3%nr_of_state)%J), &
' Energy =',states%states(expansion_cfg_LS3%nr_of_state)%energy
write(iwrite_cfg_expansions_LS3,'(3x,a29,i2)') &
'expansion size (LS3 coupling): ', expansion_cfg_LS3%size
write(iwrite_cfg_expansions_LS3,*)''
if(associated(expansion_cfg_LS3%csfs)) then
do icsf=1,expansion_cfg_LS3%size
if(associated(expansion_cfg_LS3%csfs(icsf)%subc_cfg)) then
if (expansion_cfg_LS%csfs(icsf)%nosubc == 3) then
write(iwrite_cfg_expansions_LS3, &
'(1x,i5,3x,3(i2,a1,"(",i1,")"),6x,a6,f10.7)')icsf,&
(expansion_cfg_LS3%csfs(icsf)%subc_cfg(j)%in, &
CVAL(1,expansion_cfg_LS3%csfs(icsf)%subc_cfg(j)%il),&
expansion_cfg_LS3%csfs(icsf)%subc_cfg(j)%iN_big, &
j=1,3), &
'coeff:',expansion_cfg_LS3%coeffs(icsf)
end if
else
write(iwrite_cfg_expansions_LS3,'(9x,a51)') &
'expansion_cfg_LS3%csfs(icsf)%subc_cfg NOT associated'
end if
if(associated(expansion_cfg_LS3%csfs(icsf)%subc) &
.and.associated(expansion_cfg_LS3%csfs(icsf)%iM1) &
.and.associated(expansion_cfg_LS3%csfs(icsf)%iM2)) then
if (expansion_cfg_LS%csfs(icsf)%nosubc == 3) then
write(iwrite_cfg_expansions_LS3, &
'(12x,i2,a1,i1," (",i2,a1,i1,1x,i2,a1,i1,")", &
i2,a1,1x,i2,a1)') &
(expansion_cfg_LS3%csfs(icsf)%subc(j)%iS+1, &
CVAL(2,expansion_cfg_LS3%csfs(icsf)%subc(j)%iL), &
expansion_cfg_LS3%csfs(icsf)%subc(j)%inr, &
j=1,3), &
(expansion_cfg_LS3%csfs(icsf)%iM2(j)+1, &
CVAL(2,expansion_cfg_LS3%csfs(icsf)%iM1(j)),j=2,3)
end if
else
write(iwrite_cfg_expansions_LS3,'(9x,a63)') &
'expansion_cfg_LS3%csfs(icsf)%subc (', &
'or iM1 or iM2) NOT associated'
end if
write(iwrite_cfg_expansions_LS3,*)' '
end do
else
write(iwrite_cfg_expansions_LS3,*) &
'expansion_cfg_LS3%csfs NOT associated'
end if
write(iwrite_cfg_expansions_LS3,*) &
'-------------------------------------'
end if
end subroutine print_cfg_LSLS3
!
end module Coupling_transform_cfg_LSLS3