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Coupling_transform_cfg_LSjj1.f90
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Coupling_transform_cfg_LSjj1.f90
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!
!***********************************************************************
!
module Coupling_transform_cfg_LSjj1
! *
! 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
use Coupling_inside_shell
!-----------------------------------------------
! R o u t i n e s
!-----------------------------------------------
public :: main_cfg_lslsjj1
public :: count_nr_of_csfs_jj1
public :: delete_cfg_expansions
private :: form_list_nomach_csfs
private :: form_csfs_jj1
private :: matrix_LS_jj1
private :: dotransform_LSjj1
private :: print_cfg_LSjj1
private :: equivalent_LSjj1
!-----------------------------------------------
! 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_jj1
!
type(list), private ::nomach_csfs_ls
type(cfg_Ji_lists), private::cfg_Ji_structure
!-----------------------------------------------
!
contains
!
!***********************************************************************
! *
subroutine main_cfg_lslsjj1(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
! write(*,*) ' subroutine main_cfg_lslsjj1'
expansion_cfg_jj1%nr_of_state=expansion_cfg_LS%nr_of_state
call form_list_nomach_csfs
itype=0
call form_csfs_jj1(itype)
call dotransform_LSjj1
if(print_level.gt.1) call print_cfg_LSjj1(2) ! 2-means print LS and jj1 expansions
deallocate(nomach_csfs_ls%items, STAT = error)
! write(*,*) ' end subroutine main_cfg_lslsjj1'
end subroutine main_cfg_lslsjj1
!
!***********************************************************************
! *
subroutine count_nr_of_csfs_jj1(nr_of_csfs)
! *
! This subroutine counts the number of oneconfigurational *
! expansion in jj1 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 /= 1) then
write(*,*) &
'ERROR at subroutine count_nr_of_csfs_jj1: nosubc.lt.2'
write(*,*) &
'(you can not use jj1 coupling with bigger than 1 subshells)'
write(*,*)'program is terminated'
stop
end if
expansion_cfg_jj1%nr_of_state=expansion_cfg_LS%nr_of_state
call form_list_nomach_csfs
itype=1
call form_csfs_jj1(itype)
nr_of_csfs = expansion_cfg_jj1%size
if(associated(nomach_csfs_ls%items)) &
deallocate(nomach_csfs_ls%items,STAT=error)
end subroutine count_nr_of_csfs_jj1
!
!***********************************************************************
! *
subroutine delete_cfg_expansions
! *
! This subroutine deallocates the arrays of *
! oneconfigurational expansions "expansion_cfg_jj1" 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_jj1
if(associated(expansion_cfg_jj1%coeffs)) &
deallocate(expansion_cfg_jj1%csfs)
if(associated(expansion_cfg_jj1%csfs)) then
do icsf=1, expansion_cfg_jj1%size
if(associated(expansion_cfg_jj1%csfs(icsf)%subc_cfg)) &
deallocate(expansion_cfg_jj1%csfs(icsf)%subc_cfg)
if(associated(expansion_cfg_jj1%csfs(icsf)%subc)) &
deallocate(expansion_cfg_jj1%csfs(icsf)%subc)
if(associated(expansion_cfg_jj1%csfs(icsf)%iM1)) &
deallocate(expansion_cfg_jj1%csfs(icsf)%iM1)
if(associated(expansion_cfg_jj1%csfs(icsf)%iM2)) &
deallocate(expansion_cfg_jj1%csfs(icsf)%iM2)
if(associated(expansion_cfg_jj1%csfs(icsf)%iJ)) &
deallocate(expansion_cfg_jj1%csfs(icsf)%iJ)
end do
deallocate(expansion_cfg_jj1%csfs)
end if
expansion_cfg_jj1%size=0
expansion_cfg_jj1%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_LSjj1(csf1, csf2) result(rez)
! *
! This function defines the "equivalency" of *
! two csfs in LS coupling for the formation of jj1 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 /= 1 .or.csf2%nosubc /= 1) then
write(*,*)'ERROR at subroutine equivalent_LSjj1: ', &
'csf1%nosubc.lt.2.or.csf2%nosubc.lt.2'
write(*,*)'(you can not use jj1 coupling with bigger than 1 ', &
'subshells)'
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
! if(isubc /= 2) rez=.false.
! rez=.false.
! exit
end if
end do
else
rez=.false.
end if
end function equivalent_LSjj1
!
!***********************************************************************
! *
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_LSjj1(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_jj1(itype)
! *
! This subroutine forms the oneconfigurational *
! expansion in jj1 coupling "expansion_cfg_jj1", *
! 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_jj1 only,
!itype.ne.1 - perform full
!calculation
!GG! real(kind=dp) :: coef
integer :: inr_of_csfs_jj1
integer :: icsf_LS, icsf_jj1
integer :: inosubc, isubc, isubc_aviable
integer :: icsf, icsf_nr
integer :: I, N1_MAX, ITTK
integer :: N1_big, N2_big
integer :: number_1, number_2
integer :: I_Count1
integer :: iterm_1, iterm_2
integer :: N1_big_jj, N2_big_jj
integer :: iJ_total, Q_Term1, Nr_Term1
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
!
isubc_aviable = 1
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_jj1 ', &
'module transform_lsjj: cfg_Ji_structure%nr_of_subc.gt.', &
'isubc_aviable'
stop
end if
!
! write(*,*) ' subroutine form_csfs_jj1'
iJ_total=states%states(expansion_cfg_LS%nr_of_state)%J
!
call define_number_of_csfs_jj1(inr_of_csfs_jj1)
!
expansion_cfg_jj1%size=inr_of_csfs_jj1
!
if(itype.ne.1) then
allocate(expansion_cfg_jj1%csfs(expansion_cfg_jj1%size))
allocate(expansion_cfg_jj1%coeffs(expansion_cfg_jj1%size))
icsf_jj1=0
do icsf_LS=1, nomach_csfs_ls%list_size,1
icsf_nr = nomach_csfs_ls%items(icsf_LS)
!
if(expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il == 3 .and. &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big>=3) then
Nr_Term1 = expansion_cfg_LS%csfs(icsf_nr)%subc(1)%inr
Q_Term1 = gettermLSQ( &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big,Nr_term1,&
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iL, &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iS)
else
Q_Term1 = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il+1- &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%inr
Nr_Term1 = 0
end if
inosubc = expansion_cfg_LS%csfs(icsf_nr)%nosubc
N1_MAX=2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il
if (N1_MAX == 0) then
N1_big = 0
N2_big = expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big
I_Count1 = 1
else if(expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big &
<= N1_MAX) then
N1_big = expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big
N2_big= 0
I_Count1 = N1_big + 1
else
N1_big=N1_MAX
N2_big= &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big-N1_big
I_Count1 = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il+2 &
-N2_big+1
end if
!
do I = 1,I_Count1,1
if (N1_big-I+1 .ge. 0) then
if(I == 1) then
if (N1_MAX /= 0) then
N1_big_jj = N1_big
call gettermjj(2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(1)%il-1,N1_big_jj,jj_1_term,number_1)
else
N1_big_jj = 0
number_1 = 1
jj_1_term(1)%j = 0
jj_1_term(1)%Q = 0
jj_1_term(1)%subshellJ = 0
end if
N2_big_jj = N2_big
call gettermjj(2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(1)%il+1,N2_big_jj,jj_2_term,number_2)
else
N1_big_jj = N1_big-I+1
N2_big_jj = N2_big+I-1
call gettermjj(2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(1)%il-1,N1_big_jj,jj_1_term,number_1)
call gettermjj(2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(1)%il+1,N2_big_jj,jj_2_term,number_2)
end if
do iterm_1 = 1,number_1
do iterm_2 = 1,number_2
if(ITTK(2*jj_1_term(iterm_1)%subshellJ, &
2*jj_2_term(iterm_2)%subshellJ, &
2*iJ_total) == 0) cycle
!GG! coef = coefLSjj( &
!GG! expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il, &
!GG! expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big,&
!GG! Nr_Term1, &
!GG! Q_Term1, &
!GG! expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iL, &
!GG! expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iS, &
!GG1 iJ_total, &
!GG! jj_1_term(iterm_1)%j, &
!GG! N1_big_jj, &
!GG! jj_1_term(iterm_1)%Q, &
!GG! jj_1_term(iterm_1)%subshellJ, &
!GG! jj_2_term(iterm_2)%j, &
!GG! jj_2_term(iterm_2)%Q, &
!GG! jj_2_term(iterm_2)%subshellJ)
!GG! if (coef == ZERO_dp) cycle
!
icsf_jj1 = icsf_jj1 + 1
expansion_cfg_jj1%csfs(icsf_jj1)%nosubc=inosubc
allocate(expansion_cfg_jj1%csfs(icsf_jj1)% &
subc_cfg(1))
allocate(expansion_cfg_jj1%csfs(icsf_jj1)%subc(1))
allocate(expansion_cfg_jj1%csfs(icsf_jj1)%iM1(1))
allocate(expansion_cfg_jj1%csfs(icsf_jj1)%iM2(1))
allocate(expansion_cfg_jj1%csfs(icsf_jj1)%iJ(1))
expansion_cfg_jj1%csfs(icsf_jj1)%iJ(1) = 0
expansion_cfg_jj1%csfs(icsf_jj1)%iM1(1) &
= 1000*N1_big_jj + N2_big_jj
expansion_cfg_jj1%csfs(icsf_jj1)%iM2(1) &
= 1000*iterm_1 + iterm_2
expansion_cfg_jj1%csfs(icsf_jj1)%subc_cfg(1)= &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)
!
expansion_cfg_jj1%csfs(icsf_jj1)%subc(1) = &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)
end do
end do
end if
end do
end do
!
end if
! write(*,*) ' end subroutine form_csfs_jj1'
!
contains
!
!***********************************************************************
! *
subroutine define_number_of_csfs_jj1(irez)
! *
! This subroutine defines the number of csfs in jj1 coupling *
! *
! Written by G. Gaigalas, *
! NIST last update: February 2020 *
! *
!***********************************************************************
implicit none
integer, intent(out)::irez
!GG! real(kind=dp) :: coef
integer :: inosubc, isubc, isubc_aviable
integer :: icsf, icsf_nr, ITTK, ITREXG
integer :: I, N1_MAX
integer :: N1_big, N2_big
integer :: number_1, number_2
integer :: I_Count1
integer :: iterm_1, iterm_2
integer :: N1_big_jj, N2_big_jj
integer :: Q_Term1, Nr_Term1, Q_Term2, Nr_Term2
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
! write(*,*) ' subroutine define_number_of_csfs_jj1'
isubc_aviable = 1
if(expansion_cfg_LS%csfs(1)%nosubc .gt. isubc_aviable) then
write(*,*) 'STOP at subroutine define_number_of_csfs_jj1 ', &
'module transform_lsjj: 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)
!
if(expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il == 3 .and. &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big>=3) then
Nr_Term1 = expansion_cfg_LS%csfs(icsf_nr)%subc(1)%inr
Q_Term1 = gettermLSQ( &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big,Nr_term1,&
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iL, &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iS)
else
Q_Term1 = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il+1- &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%inr
Nr_Term1 = 0
end if
inosubc = expansion_cfg_LS%csfs(icsf_nr)%nosubc
N1_MAX=2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il
if (N1_MAX == 0) then
N1_big = 0
N2_big = expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big
I_Count1 = 1
else if(expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big &
<= N1_MAX) then
N1_big = expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big
N2_big= 0
I_Count1 = N1_big + 1
else
N1_big=N1_MAX
N2_big= &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big-N1_big
I_Count1 = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il+2 &
-N2_big+1
end if
!
do I = 1,I_Count1,1
if (N1_big-I+1 .ge. 0) then
if(I == 1) then
if (N1_MAX /= 0) then
N1_big_jj = N1_big
call gettermjj(2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(1)%il-1,N1_big_jj,jj_1_term,number_1)
else
N1_big_jj = 0
number_1 = 1
jj_1_term(1)%j = 0
jj_1_term(1)%Q = 0
jj_1_term(1)%subshellJ = 0
end if
N2_big_jj = N2_big
call gettermjj(2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(1)%il+1,N2_big_jj,jj_2_term,number_2)
else
N1_big_jj = N1_big-I+1
N2_big_jj = N2_big+I-1
call gettermjj(2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(1)%il-1,N1_big_jj,jj_1_term,number_1)
call gettermjj(2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(1)%il+1,N2_big_jj,jj_2_term,number_2)
end if
do iterm_1 = 1,number_1
do iterm_2 = 1,number_2
if(ITTK(2*jj_1_term(iterm_1)%subshellJ, &
2*jj_2_term(iterm_2)%subshellJ, &
2*iJ_total) == 0) cycle
!GG! coef = coefLSjj( &
!GG! expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il, &
!GG! expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big,&
!GG! Nr_Term1, &
!GG! Q_Term1, &
!GG! expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iL, &
!GG! expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iS, &
!GG! iJ_total, &
!GG! jj_1_term(iterm_1)%j, &
!GG! N1_big_jj, &
!GG! jj_1_term(iterm_1)%Q, &
!GG! jj_1_term(iterm_1)%subshellJ, &
!GG! jj_2_term(iterm_2)%j, &
!GG! jj_2_term(iterm_2)%Q, &
!GG! jj_2_term(iterm_2)%subshellJ)
!GG! if (coef == ZERO_dp) cycle
!
irez = irez +1
end do
end do
end if
end do
end do
! write(*,*) ' end subroutine define_number_of_csfs_jj1'
end subroutine define_number_of_csfs_jj1
end subroutine form_csfs_jj1
!
!***********************************************************************
! *
subroutine matrix_LS_jj1(icsf_LS,icsf_jj1,rez)
! *
! This subroutine calculates the transformation *
! matrix element between two csfs (in LS and jj1 couplings) *
! *
! Written by G. Gaigalas, *
! NIST last update: February 2020 *
! *
!***********************************************************************
implicit none
integer,intent(in):: icsf_LS,icsf_jj1
real(kind=dp),intent(out)::rez
integer :: nosubc, N1, N2
integer :: J, number_1, number_2
integer :: num_1, num_2
integer :: Q_Term1, Nr_Term1
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
! write(*,*) ' subroutine matrix_LS_jj1'
nosubc=expansion_cfg_LS%csfs(1)%nosubc
rez = ZERO_dp
if(equivalent_LSjj1(expansion_cfg_LS%csfs(icsf_LS), &
expansion_cfg_jj1%csfs(icsf_jj1))) then
J = states%states(expansion_cfg_LS%nr_of_state)%J
N1 = JTHN(expansion_cfg_jj1%csfs(icsf_jj1)%iM1(1),2,1000)
N2 = JTHN(expansion_cfg_jj1%csfs(icsf_jj1)%iM1(1),1,1000)
number_1 = JTHN(expansion_cfg_jj1%csfs(icsf_jj1)%iM2(1),2,1000)
number_2 = JTHN(expansion_cfg_jj1%csfs(icsf_jj1)%iM2(1),1,1000)
if(expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il == 3 .and. &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%iN_big>=3) then
Nr_Term1 = expansion_cfg_LS%csfs(icsf_LS)%subc(1)%inr
Q_Term1 = gettermLSQ( &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%iN_big,Nr_term1,&
expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iL, &
expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iS)
else
Q_Term1 = &
2*expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il+1- &
expansion_cfg_LS%csfs(icsf_LS)%subc(1)%inr
Nr_Term1 = 0
end if
!
if (expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il /= 0) then
call gettermjj &
(2*expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il-1, &
N1,jj_1_term, num_1)
else
jj_1_term(1)%j = 0
jj_1_term(1)%Q = 0
jj_1_term(1)%subshellJ = 0
end if
call gettermjj &
(2*expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il+1, &
N2,jj_2_term,num_2)
!
rez = coefLSjj( &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%iN_big,&
Nr_Term1, &
Q_Term1, &
expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iL, &
expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iS, &
J, &
jj_1_term(number_1)%j, &
N1, &
jj_1_term(number_1)%Q, &
jj_1_term(number_1)%subshellJ, &
jj_2_term(number_2)%j, &
jj_2_term(number_2)%Q, &
jj_2_term(number_2)%subshellJ)
end if
! write(*,*) ' end subroutine matrix_LS_jj1'
end subroutine matrix_LS_jj1
!
!***********************************************************************
! *
subroutine dotransform_LSjj1
! *
! This subroutine calculates the weights of the *
! expansions in the jj1 coupling *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
real(kind=dp)::coeff_jj1,coeff_LS, melement, sum_of_state
integer::icsf_LS,icsf_jj1
! write(*,*) ' subroutine dotransform_LSjj1'
melement=0.
sum_of_state = 0.
do icsf_jj1=1,expansion_cfg_jj1%size
coeff_jj1 = 0.
do icsf_LS=1, expansion_cfg_LS%size
call matrix_LS_jj1(icsf_LS,icsf_jj1,melement)
coeff_LS=expansion_cfg_LS%coeffs(icsf_LS)
coeff_jj1 = coeff_jj1 + coeff_LS*melement
end do
if((dabs(coeff_jj1)-dp_coeff_precision).gt.ONE_dp) then
write(*,*)'possible error at subroutine dotransform_LSjj1:',&
' coeff_jj1=',coeff_jj1
write(iwrite_log,*)'possible error at subroutine ', &
'dotransform_LSjj1: coeff_jj1=',coeff_jj1
end if
expansion_cfg_jj1%coeffs(icsf_jj1)= coeff_jj1
sum_of_state = sum_of_state + coeff_jj1*coeff_jj1
end do
if((sum_of_state-TWO_dp*dp_coeff_precision).gt.ONE_dp) then
write(*,*)'possible error at subroutine dotransform_LSjj1: ', &
'sum_of_state=',sum_of_state
write(iwrite_log,*)'possible error at subroutine ', &
'dotransform_LSjj1: sum_of_state=',sum_of_state
end if
! write(*,*) ' end subroutine dotransform_LSjj1'
end subroutine dotransform_LSjj1
!
!***********************************************************************
! *
subroutine print_cfg_LSjj1(itype)
! *
! This subroutine prints the oneconfigurational *
! expansions to the unit "iwrite_cfg_expansions_jj1" *
! (see module "Coupling_constants") *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent(in) :: itype
integer :: icsf, isubc, j!, JTHN
integer :: num_1, num_2
integer :: number_1, number_2
character(len=1) :: CVAL
character(len=2) :: LSJVAL
character(len=4) :: JVAL
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
!
! LS - Coupling
!
! write(*,*) ' subroutine print_cfg_LSjj1'
if(itype.gt.0) then
write(iwrite_cfg_expansions_jj123,*) &
'-------------------------------------'
write(iwrite_cfg_expansions_jj123,*) &
'state Nr.',expansion_cfg_LS%nr_of_state
write(iwrite_cfg_expansions_jj123,'(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_jj123,'(3x,a29,i2)') &
'expansion size (LS coupling): ', expansion_cfg_LS%size
write(iwrite_cfg_expansions_jj123,*)''
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_jj123,*) &
'csf Nr.'
if(expansion_cfg_LS%csfs(icsf)%nosubc == 1) then
write(iwrite_cfg_expansions_jj123, &
'(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
STOP &
'To many couled shells in Coupling_transform_cfg_LSjj1'
end if
else
write(iwrite_cfg_expansions_jj123,'(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_jj123, &
'(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
end if
else
write(iwrite_cfg_expansions_jj123,'(9x,a63)') &
'expansion_cfg_LS%csfs(icsf)%subc (or iM1 or iM2) NOT associated'
end if
write(iwrite_cfg_expansions_jj123,*)' '
end do
else
write(iwrite_cfg_expansions_jj123,*) &
'expansion_cfg_LS%csfs NOT associated'
end if
end if
!
! jj1 - Coupling
!
if(itype.gt.1) then
write(iwrite_cfg_expansions_jj123,*) &
'-------------------------------------'
write(iwrite_cfg_expansions_jj123,*) &
'state Nr.',expansion_cfg_jj1%nr_of_state
write(iwrite_cfg_expansions_jj123,'(3x,a3,a4,a9,3x,f15.8)') &
'J =', JVAL(states%states(expansion_cfg_jj1%nr_of_state)%J), &
' Energy =',states%states(expansion_cfg_jj1%nr_of_state)%energy
write(iwrite_cfg_expansions_jj123,'(3x,a29,i2)') &
'expansion size (jj1 coupling): ', expansion_cfg_jj1%size
write(iwrite_cfg_expansions_jj123,*)''
if(associated(expansion_cfg_jj1%csfs)) then
do icsf=1,expansion_cfg_jj1%size
if(associated(expansion_cfg_jj1%csfs(icsf)%subc_cfg)) then
if (expansion_cfg_jj1%csfs(icsf)%nosubc == 1) then
number_1 = &
JTHN(expansion_cfg_jj1%csfs(icsf)%iM2(1),2,1000)
number_2 = &
JTHN(expansion_cfg_jj1%csfs(icsf)%iM2(1),1,1000)
if(expansion_cfg_jj1%csfs(icsf)%subc_cfg(1)%il/=0)&
then
call gettermjj &
(2*expansion_cfg_jj1%csfs(icsf)%subc_cfg(1)%il &
-1, &
JTHN(expansion_cfg_jj1%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*expansion_cfg_jj1%csfs(icsf)%subc_cfg(1)%il+1, &
JTHN(expansion_cfg_jj1%csfs(icsf)%iM1(1),1,1000), &
jj_2_term,num_2)
write(iwrite_cfg_expansions_jj123, &
'(1x,i5,3x,i2,a2,"(",i1,")", &
i2,a2,"(",i1,")",6x,a6,f10.7)') &
icsf, &
expansion_cfg_jj1%csfs(icsf)%subc_cfg(1)%in, &
LSJVAL( &
expansion_cfg_jj1%csfs(icsf)%subc_cfg(1)%il, &
jj_1_term(number_1)%j), &
JTHN(expansion_cfg_jj1%csfs(icsf)%iM1(1),2,1000), &
expansion_cfg_jj1%csfs(icsf)%subc_cfg(1)%in, &
LSJVAL( &
expansion_cfg_jj1%csfs(icsf)%subc_cfg(1)%il, &
jj_2_term(number_2)%j), &
JTHN(expansion_cfg_jj1%csfs(icsf)%iM1(1),1,1000), &
'coeff:',expansion_cfg_jj1%coeffs(icsf)
end if
else
write(iwrite_cfg_expansions_jj123,'(9x,a51)') &
'expansion_cfg_jj1%csfs(icsf)%subc_cfg NOT associated'
end if
if(associated(expansion_cfg_jj1%csfs(icsf)%subc) &
.and.associated(expansion_cfg_jj1%csfs(icsf)%iM1) &
.and.associated(expansion_cfg_jj1%csfs(icsf)%iM2)) then
if (expansion_cfg_jj1%csfs(icsf)%nosubc == 1) then
write(iwrite_cfg_expansions_jj123, &
'(9x,2(a4,1x,i1,1x),"[",a4,"]")') &
JVAL(jj_1_term(number_1)%subshellJ), &
jj_1_term(number_1)%nu, &
JVAL(jj_2_term(number_2)%subshellJ), &
jj_2_term(number_2)%nu, &
JVAL(states%states(expansion_cfg_jj1%nr_of_state)%J)
end if
else
write(iwrite_cfg_expansions_jj123,'(9x,a63)') &
'expansion_cfg_jj1%csfs(icsf)%subc (or iM1 or iM2) NOT associated'
end if
write(iwrite_cfg_expansions_jj123,*)' '
end do
else
write(iwrite_cfg_expansions_jj123,*) &
'expansion_cfg_jj1%csfs NOT associated'
end if
write(iwrite_cfg_expansions_jj123,*) &
'-------------------------------------'
end if
! write(*,*) ' end subroutine print_cfg_LSjj1'
end subroutine print_cfg_LSjj1
!
end module Coupling_transform_cfg_LSjj1