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Coupling_transform_cfg_LSjj2.f90
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Coupling_transform_cfg_LSjj2.f90
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!
!***********************************************************************
!
module Coupling_transform_cfg_LSjj2
! *
! 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_lslsjj2
public :: count_nr_of_csfs_jj2
public :: delete_cfg_expansions
private :: form_list_nomach_csfs
private :: form_csfs_jj2
private :: matrix_LS_jj2
private :: dotransform_LSjj2
private :: print_cfg_LSjj2
private :: equivalent_LSjj2
!-----------------------------------------------
! 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_jj2
!
type(list), private ::nomach_csfs_ls
type(cfg_Ji_lists), private::cfg_Ji_structure
!-----------------------------------------------
!
contains
!
!***********************************************************************
! *
subroutine main_cfg_lslsjj2(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_lslsjj2'
expansion_cfg_jj2%nr_of_state=expansion_cfg_LS%nr_of_state
call form_list_nomach_csfs
itype=0
call form_csfs_jj2(itype)
call dotransform_LSjj2
if(print_level.gt.1) call print_cfg_LSjj2(2) ! 2-means print LS and jj2 expansions
deallocate(nomach_csfs_ls%items, STAT = error)
! write(*,*) ' end subroutine main_cfg_lslsjj2'
end subroutine main_cfg_lslsjj2
!
!***********************************************************************
! *
subroutine count_nr_of_csfs_jj2(nr_of_csfs)
! *
! This subroutine counts the number of oneconfigurational *
! expansion in jj2 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.lt.2) then
write(*,*) &
'ERROR at subroutine count_nr_of_csfs_jj2: nosubc.lt.2'
write(*,*) &
'(you can not use jj2 coupling with less than 2 subshells)'
write(*,*)'program is terminated'
stop
end if
expansion_cfg_jj2%nr_of_state=expansion_cfg_LS%nr_of_state
call form_list_nomach_csfs
itype=1
call form_csfs_jj2(itype)
nr_of_csfs = expansion_cfg_jj2%size
if(associated(nomach_csfs_ls%items)) &
deallocate(nomach_csfs_ls%items,STAT=error)
end subroutine count_nr_of_csfs_jj2
!
!***********************************************************************
! *
subroutine delete_cfg_expansions
! *
! This subroutine deallocates the arrays of *
! oneconfigurational expansions "expansion_cfg_jj2" 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_jj2
if(associated(expansion_cfg_jj2%coeffs)) &
deallocate(expansion_cfg_jj2%csfs)
if(associated(expansion_cfg_jj2%csfs)) then
do icsf=1, expansion_cfg_jj2%size
if(associated(expansion_cfg_jj2%csfs(icsf)%subc_cfg)) &
deallocate(expansion_cfg_jj2%csfs(icsf)%subc_cfg)
if(associated(expansion_cfg_jj2%csfs(icsf)%subc)) &
deallocate(expansion_cfg_jj2%csfs(icsf)%subc)
if(associated(expansion_cfg_jj2%csfs(icsf)%iM1)) &
deallocate(expansion_cfg_jj2%csfs(icsf)%iM1)
if(associated(expansion_cfg_jj2%csfs(icsf)%iM2)) &
deallocate(expansion_cfg_jj2%csfs(icsf)%iM2)
if(associated(expansion_cfg_jj2%csfs(icsf)%iJ)) &
deallocate(expansion_cfg_jj2%csfs(icsf)%iJ)
end do
deallocate(expansion_cfg_jj2%csfs)
end if
expansion_cfg_jj2%size=0
expansion_cfg_jj2%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_LSjj2(csf1, csf2) result(rez)
! *
! This function defines the "equivalency" of *
! two csfs in LS coupling for the formation of jj2 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.lt.2.or.csf2%nosubc.lt.2) then
write(*,*)'ERROR at subroutine equivalent_LSjj2: ', &
'csf1%nosubc.lt.2.or.csf2%nosubc.lt.2'
write(*,*)'(you can not use jj2 coupling with less than 2 ', &
'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_LSjj2
!
!***********************************************************************
! *
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_LSjj2(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_jj2(itype)
! *
! This subroutine forms the oneconfigurational *
! expansion in jj2 coupling "expansion_cfg_jj2", *
! 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_jj2 only,
!itype.ne.1 - perform full
!calculation
!GG! real(kind=dp) :: coef
integer :: inr_of_csfs_jj2
integer :: icsf_LS, icsf_jj2
integer :: J_1, J_1_min, J_1_max
integer :: J_2, J_2_min, J_2_max
integer :: IKK,JJTM,JJTP,JJTM_min,JJTM_max,JJTP_min,JJTP_max
integer :: inosubc, isubc, isubc_aviable
integer :: icsf, icsf_nr, ITTK, ITREXG
integer :: I, II, N1_MAX, N2_MAX
integer :: N1_big, N2_big, N3_big, N4_big
integer :: number_1, number_2, number_3, number_4
integer :: I_Count1, I_Count2
integer :: iterm_1, iterm_2, iterm_3, iterm_4
integer :: N1_big_jj, N2_big_jj, N3_big_jj, N4_big_jj
integer :: iJ_total, Q_Term1, Nr_Term1, Q_Term2, Nr_Term2
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
type(subshell_term), dimension(1:63) :: jj_3_term, jj_4_term
!
isubc_aviable = 2
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_jj2 ', &
'module transform_lsjj: cfg_Ji_structure%nr_of_subc.gt.', &
'isubc_aviable'
stop
end if
!
! write(*,*) ' subroutine form_csfs_jj2'
iJ_total=states%states(expansion_cfg_LS%nr_of_state)%J
!
call define_number_of_csfs_jj2(inr_of_csfs_jj2)
!
expansion_cfg_jj2%size=inr_of_csfs_jj2
!
if(itype.ne.1) then
allocate(expansion_cfg_jj2%csfs(expansion_cfg_jj2%size))
allocate(expansion_cfg_jj2%coeffs(expansion_cfg_jj2%size))
icsf_jj2=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
!
if(expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il == 3 .and. &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big>=3) then
Nr_Term2 = expansion_cfg_LS%csfs(icsf_nr)%subc(2)%inr
Q_Term2 = gettermLSQ( &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il, &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big,Nr_term2,&
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%iL, &
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%iS)
else
Q_Term2 = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il+1- &
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%inr
Nr_Term2 = 0
end if
N2_MAX=2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il
if (N2_MAX == 0) then
N3_big = 0
N4_big = expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big
I_Count2 = 1
else if(expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big &
<= N2_MAX) then
N3_big = expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big
N4_big = 0
I_Count2 = N3_big + 1
else
N3_big=N2_MAX
N4_big= &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big-N3_big
I_Count2 = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il+2 &
-N4_big+1
end if
!
call getJMinMax( &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big, &
J_1_min,J_1_max)
do J_1 = J_1_min, J_1_max, 2
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*J_1) == 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! J_1, &
!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
!
do II = 1,I_Count2,1
if (N3_big-II+1 .ge. 0) then
if(II == 1) then
if (N2_MAX /= 0) then
N3_big_jj = N3_big
call gettermjj( &
2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(2)%il-1,N3_big_jj,jj_3_term,&
number_3)
else
N3_big_jj = 0
number_3 = 1
jj_3_term(1)%j = 0
jj_3_term(1)%Q = 0
jj_3_term(1)%subshellJ = 0
end if
N4_big_jj = N4_big
call gettermjj( &
2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(2)%il+1,N4_big_jj,jj_4_term, &
number_4)
else
N3_big_jj = N3_big-II+1
N4_big_jj = N4_big+II-1
call gettermjj( &
2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(2)%il-1,N3_big_jj,jj_3_term, &
number_3)
call gettermjj( &
2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(2)%il+1,N4_big_jj,jj_4_term, &
number_4)
end if
call getjjJMinMax( &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il-1,&
N3_big_jj,JJTM_min,JJTM_max)
call getjjJMinMax( &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il+1,&
N4_big_jj,JJTP_min,JJTP_max)
do JJTM = JJTM_min, JJTM_max, 2
do JJTP = JJTP_min, JJTP_max, 2
J_2_min =ITREXG(J_1,JJTM,JJTP,iJ_total,IKK)
if(IKK.LE.0) cycle
J_2_max = J_2_min+IKK-1
do J_2 = J_2_min, J_2_max, 2
!
do iterm_3 = 1,number_3
if(jj_3_term(iterm_3)%subshellJ /= JJTM) cycle
do iterm_4 = 1,number_4
if(jj_4_term(iterm_4)%subshellJ /= JJTP) cycle
if(inosubc /= 2) cycle
icsf_jj2 = icsf_jj2 + 1
expansion_cfg_jj2%csfs(icsf_jj2)%nosubc= &
inosubc
allocate(expansion_cfg_jj2%csfs(icsf_jj2)% &
subc_cfg(2))
allocate(expansion_cfg_jj2%csfs(icsf_jj2)% &
subc(2))
allocate(expansion_cfg_jj2%csfs(icsf_jj2)% &
iM1(2))
allocate(expansion_cfg_jj2%csfs(icsf_jj2)% &
iM2(2))
allocate(expansion_cfg_jj2%csfs(icsf_jj2)% &
iJ(2))
expansion_cfg_jj2%csfs(icsf_jj2)%iM1(1) &
= 1000*N1_big_jj + N3_big_jj
expansion_cfg_jj2%csfs(icsf_jj2)%iM1(2) &
= 1000*iterm_1 + iterm_3
expansion_cfg_jj2%csfs(icsf_jj2)%iM2(1) &
= 1000*N2_big_jj + N4_big_jj
expansion_cfg_jj2%csfs(icsf_jj2)%iM2(2) &
= 1000*iterm_2 + iterm_4
expansion_cfg_jj2%csfs(icsf_jj2)%iJ(1)=J_1
expansion_cfg_jj2%csfs(icsf_jj2)%iJ(2)=J_2
expansion_cfg_jj2%csfs(icsf_jj2)%subc_cfg(1)=&
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)
!
expansion_cfg_jj2%csfs(icsf_jj2)%subc(1) = &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)
!
expansion_cfg_jj2%csfs(icsf_jj2)%subc_cfg(2)=&
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)
!
expansion_cfg_jj2%csfs(icsf_jj2)%subc(2) = &
expansion_cfg_LS%csfs(icsf_nr)%subc(2)
end do
end do
end do
end do
end do
end if
end do
end do
end do
end if
end do
end do
end do
!
end if
! write(*,*) ' end subroutine form_csfs_jj2'
!
contains
!
!***********************************************************************
! *
subroutine define_number_of_csfs_jj2(irez)
! *
! This subroutine defines the number of csfs in jj2 coupling *
! *
! Written by G. Gaigalas, *
! NIST last update: February 2020 *
! *
!***********************************************************************
implicit none
integer, intent(out)::irez
!GG! real(kind=dp) :: coef
integer :: J_1, J_1_min, J_1_max
integer :: J_2, J_2_min, J_2_max, J2_summ
integer :: IKK,JJTM,JJTP,JJTM_min,JJTM_max,JJTP_min,JJTP_max
integer :: inosubc, isubc, isubc_aviable
integer :: icsf, icsf_nr, ITTK, ITREXG
integer :: I, II, N1_MAX, N2_MAX
integer :: N1_big, N2_big, N3_big, N4_big
integer :: number_1, number_2, number_3, number_4
integer :: I_Count1, I_Count2
integer :: iterm_1, iterm_2, iterm_3, iterm_4
integer :: N1_big_jj, N2_big_jj, N3_big_jj, N4_big_jj
integer :: Q_Term1, Nr_Term1, Q_Term2, Nr_Term2
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
type(subshell_term), dimension(1:63) :: jj_3_term, jj_4_term
! write(*,*) ' subroutine define_number_of_csfs_jj2'
isubc_aviable = 2
if(expansion_cfg_LS%csfs(1)%nosubc .gt. isubc_aviable) then
write(*,*) 'STOP at subroutine define_number_of_csfs_jj2 ', &
'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
!
if(expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il == 3 .and. &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big>=3) then
Nr_Term2 = expansion_cfg_LS%csfs(icsf_nr)%subc(2)%inr
Q_Term2 = gettermLSQ( &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il, &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big,Nr_term2,&
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%iL, &
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%iS)
else
Q_Term2 = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il+1-&
expansion_cfg_LS%csfs(icsf_nr)%subc(2)%inr
Nr_Term2 = 0
end if
N2_MAX=2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il
if (N2_MAX == 0) then
N3_big = 0
N4_big = expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big
I_Count2 = 1
else if(expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big &
<= N2_MAX) then
N3_big = expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big
N4_big= 0
I_Count2 = N3_big + 1
else
N3_big=N2_MAX
N4_big= &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%iN_big-N3_big
I_Count2 = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il+2 &
-N4_big+1
end if
call getJMinMax( &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big, &
J_1_min,J_1_max)
do J_1 = J_1_min, J_1_max, 2
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*J_1) == 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! J_1, &
!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
!
do II = 1,I_Count2,1
if (N3_big-II+1 .ge. 0) then
if(II == 1) then
if (N2_MAX /= 0) then
N3_big_jj = N3_big
call gettermjj( &
2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(2)%il-1,N3_big_jj,jj_3_term,&
number_3)
else
N3_big_jj = 0
number_3 = 1
jj_3_term(1)%j = 0
jj_3_term(1)%Q = 0
jj_3_term(1)%subshellJ = 0
end if
N4_big_jj = N4_big
call gettermjj( &
2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(2)%il+1,N4_big_jj,jj_4_term, &
number_4)
else
N3_big_jj = N3_big-II+1
N4_big_jj = N4_big+II-1
call gettermjj( &
2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(2)%il-1,N3_big_jj,jj_3_term, &
number_3)
call gettermjj( &
2*expansion_cfg_LS%csfs(icsf_nr)% &
subc_cfg(2)%il+1,N4_big_jj,jj_4_term, &
number_4)
end if
call getjjJMinMax( &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il-1,&
N3_big_jj,JJTM_min,JJTM_max)
call getjjJMinMax( &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(2)%il+1,&
N4_big_jj,JJTP_min,JJTP_max)
do JJTM = JJTM_min, JJTM_max, 2
do JJTP = JJTP_min, JJTP_max, 2
J_2_min =ITREXG(J_1,JJTM,JJTP,iJ_total,IKK)
if(IKK.LE.0) cycle
J_2_max = J_2_min+IKK-1
do J_2 = J_2_min, J_2_max, 2
!
do iterm_3 = 1,number_3
if(jj_3_term(iterm_3)%subshellJ /= JJTM) cycle
do iterm_4 = 1,number_4
if(jj_4_term(iterm_4)%subshellJ /= JJTP) cycle
irez = irez +1
end do
end do
end do
end do
end do
end if
end do
end do
end do
end if
end do
end do
end do
! write(*,*) ' end subroutine define_number_of_csfs_jj2'
end subroutine define_number_of_csfs_jj2
end subroutine form_csfs_jj2
!
!***********************************************************************
! *
subroutine matrix_LS_jj2(icsf_LS,icsf_jj2,rez)
! *
! This subroutine calculates the transformation *
! matrix element between two csfs (in LS and jj2 couplings) *
! *
! Written by G. Gaigalas, *
! NIST last update: February 2020 *
! *
!***********************************************************************
implicit none
integer,intent(in):: icsf_LS,icsf_jj2
real(kind=dp),intent(out)::rez
real(kind=dp) :: rez_1, rez_2, rez_3
integer :: L1,IS1,L2,IS2,JM2,JP2
integer :: L,IS,J_1,J_2,J, J_2_min, J_2_max, J_12
integer :: nosubc, N1, N2, N3, N4
integer :: number_1, number_2, number_3, number_4
integer :: num_1, num_2, num_3, num_4
integer :: Q_Term1, Nr_Term1, Q_Term2, Nr_Term2
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
type(subshell_term), dimension(1:63) :: jj_3_term, jj_4_term
! write(*,*) ' subroutine matrix_LS_jj2'
nosubc=expansion_cfg_LS%csfs(1)%nosubc
rez = ZERO_dp
if(equivalent_LSjj2(expansion_cfg_LS%csfs(icsf_LS), &
expansion_cfg_jj2%csfs(icsf_jj2))) then
L1 = expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iL
IS1 = expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iS
L2 = expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iL
IS2 = expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iS
L = expansion_cfg_LS%csfs(icsf_LS)%iM1(2)
iS = expansion_cfg_LS%csfs(icsf_LS)%iM2(2)
J_1 = expansion_cfg_jj2%csfs(icsf_jj2)%iJ(1)
J_12 = expansion_cfg_jj2%csfs(icsf_jj2)%iJ(2)
J = states%states(expansion_cfg_LS%nr_of_state)%J
N1 = JTHN(expansion_cfg_jj2%csfs(icsf_jj2)%iM1(1),2,1000)
N2 = JTHN(expansion_cfg_jj2%csfs(icsf_jj2)%iM2(1),2,1000)
number_1 = JTHN(expansion_cfg_jj2%csfs(icsf_jj2)%iM1(2),2,1000)
number_2 = JTHN(expansion_cfg_jj2%csfs(icsf_jj2)%iM2(2),2,1000)
N3 = JTHN(expansion_cfg_jj2%csfs(icsf_jj2)%iM1(1),1,1000)
N4 = JTHN(expansion_cfg_jj2%csfs(icsf_jj2)%iM2(1),1,1000)
number_3 = JTHN(expansion_cfg_jj2%csfs(icsf_jj2)%iM1(2),1,1000)
number_4 = JTHN(expansion_cfg_jj2%csfs(icsf_jj2)%iM2(2),1,1000)
J_2_min = iabs(J_1 - J)
J_2_max = J_1 + J
if(J_2_min > J_2_max) return
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(2)%il == 3 .and. &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(2)%iN_big>=3) then
Nr_Term2 = expansion_cfg_LS%csfs(icsf_LS)%subc(2)%inr
Q_Term2 = gettermLSQ( &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(2)%il, &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(2)%iN_big,Nr_term2,&
expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iL, &
expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iS)
else
Q_Term2 = &
2*expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(2)%il+1- &
expansion_cfg_LS%csfs(icsf_LS)%subc(2)%inr
Nr_Term2 = 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)
!
if (expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(2)%il /= 0) then
call gettermjj &
(2*expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(2)%il-1, &
N3,jj_3_term, num_3)
else
jj_3_term(1)%j = 0
jj_3_term(1)%Q = 0
jj_3_term(1)%subshellJ = 0
end if
call gettermjj &
(2*expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(2)%il+1, &
N4,jj_4_term,num_4)
!
rez_1 = 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_1, &
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)
if (rez_1 == ZERO_dp) return
JM2 = jj_3_term(number_3)%subshellJ
JP2 = jj_4_term(number_4)%subshellJ
do J_2 = J_2_min, J_2_max, 2
rez_2 = coefLSjj( &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(2)%il, &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(2)%iN_big,&
Nr_Term2, &
Q_Term2, &
expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iL, &
expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iS, &
J_2, &
jj_3_term(number_3)%j, &
N3, &
jj_3_term(number_3)%Q, &
jj_3_term(number_3)%subshellJ, &
jj_4_term(number_4)%j, &
jj_4_term(number_4)%Q, &
jj_4_term(number_4)%subshellJ)
if (rez_2 == ZERO_dp) cycle
call jj2PER(L1,IS1,L2,IS2,L,IS,J_1,J_2,J,JM2,JP2,J_12,rez_3)
rez = rez + rez_1 * rez_2 * rez_3
end do
end if
! write(*,*) ' end subroutine matrix_LS_jj2'
end subroutine matrix_LS_jj2
!
!***********************************************************************
! *
subroutine dotransform_LSjj2
! *
! This subroutine calculates the weights of the *
! expansions in the jj2 coupling *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
real(kind=dp)::coeff_jj2,coeff_LS, melement, sum_of_state
integer::icsf_LS,icsf_jj2
! write(*,*) ' subroutine dotransform_LSjj2'
melement=0.
sum_of_state = 0.
do icsf_jj2=1,expansion_cfg_jj2%size
coeff_jj2 = 0.
do icsf_LS=1, expansion_cfg_LS%size
call matrix_LS_jj2(icsf_LS,icsf_jj2,melement)
coeff_LS=expansion_cfg_LS%coeffs(icsf_LS)
coeff_jj2 = coeff_jj2 + coeff_LS*melement
end do
if((dabs(coeff_jj2)-dp_coeff_precision).gt.ONE_dp) then
write(*,*)'possible error at subroutine dotransform_LSjj2:',&
' coeff_jj2=',coeff_jj2
write(iwrite_log,*)'possible error at subroutine ', &
'dotransform_LSjj2: coeff_jj2=',coeff_jj2
end if
expansion_cfg_jj2%coeffs(icsf_jj2)= coeff_jj2
sum_of_state = sum_of_state + coeff_jj2*coeff_jj2
end do
if((sum_of_state-TWO_dp*dp_coeff_precision).gt.ONE_dp) then
write(*,*)'possible error at subroutine dotransform_LSjj2: ', &
'sum_of_state=',sum_of_state
write(iwrite_log,*)'possible error at subroutine ', &
'dotransform_LSjj2: sum_of_state=',sum_of_state
end if
! write(*,*) ' end subroutine dotransform_LSjj2'
end subroutine dotransform_LSjj2
!
!***********************************************************************
! *
subroutine print_cfg_LSjj2(itype)
! *
! This subroutine prints the oneconfigurational *
! expansions to the unit "iwrite_cfg_expansions_jj2" *
! (see module "Coupling_constants") *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none