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Coupling_transform_cfg_LScLSJ3.f90
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Coupling_transform_cfg_LScLSJ3.f90
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!
!***********************************************************************
!
module Coupling_transform_cfg_LScLSJ3
! *
! 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_lsclsJ3
public :: count_nr_of_csfs_cLSJ3
public :: delete_cfg_expansions
private :: form_list_nomach_csfs
private :: form_csfs_cLSJ3
private :: matrix_LS_cLSJ3
private :: dotransform_LScLSJ3
private :: print_cfg_LScLSJ3
private :: equivalent_LScLSJ3
!-----------------------------------------------
! 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_cLSJ3
!
type(list), private ::nomach_csfs_ls
type(cfg_Ji_lists), private::cfg_Ji_structure
!-----------------------------------------------
!
contains
!
!***********************************************************************
! *
subroutine main_cfg_lsclsJ3(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_cLSJ3%nr_of_state=expansion_cfg_LS%nr_of_state
call form_list_nomach_csfs
itype=0
call form_csfs_cLSJ3(itype)
call dotransform_LScLSJ3
if(print_level.gt.1) call print_cfg_LScLSJ3(2)
deallocate(nomach_csfs_ls%items, STAT = error)
end subroutine main_cfg_lsclsJ3
!
!***********************************************************************
! *
subroutine count_nr_of_csfs_cLSJ3(nr_of_csfs)
! *
! This subroutine counts the number of oneconfigurational *
! expansion in cLSJ3 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_cLSJ3: nosubc /= 3'
write(*,*) &
'(you can use cLSJ3 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_cLSJ3%nr_of_state=expansion_cfg_LS%nr_of_state
call form_list_nomach_csfs
itype=1
call form_csfs_cLSJ3(itype)
nr_of_csfs = expansion_cfg_cLSJ3%size
if(associated(nomach_csfs_ls%items)) &
deallocate(nomach_csfs_ls%items,STAT=error)
end subroutine count_nr_of_csfs_cLSJ3
!
!***********************************************************************
! *
subroutine delete_cfg_expansions
! *
! This subroutine deallocates the arrays of *
! oneconfigurational expansions "expansion_cfg_cLSJ3" 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_cLSJ3
if(associated(expansion_cfg_cLSJ3%coeffs)) &
deallocate(expansion_cfg_cLSJ3%csfs)
if(associated(expansion_cfg_cLSJ3%csfs)) then
do icsf=1, expansion_cfg_cLSJ3%size
if(associated(expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg)) &
deallocate(expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg)
if(associated(expansion_cfg_cLSJ3%csfs(icsf)%subc)) &
deallocate(expansion_cfg_cLSJ3%csfs(icsf)%subc)
if(associated(expansion_cfg_cLSJ3%csfs(icsf)%iM1)) &
deallocate(expansion_cfg_cLSJ3%csfs(icsf)%iM1)
if(associated(expansion_cfg_cLSJ3%csfs(icsf)%iM2)) &
deallocate(expansion_cfg_cLSJ3%csfs(icsf)%iM2)
if(associated(expansion_cfg_cLSJ3%csfs(icsf)%iJ)) &
deallocate(expansion_cfg_cLSJ3%csfs(icsf)%iJ)
end do
deallocate(expansion_cfg_cLSJ3%csfs)
end if
expansion_cfg_cLSJ3%size=0
expansion_cfg_cLSJ3%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
!
end subroutine delete_cfg_expansions
!
!***********************************************************************
! *
function equivalent_LScLSJ3(csf1, csf2) result(rez)
! *
! This function defines the "equivalency" of *
! two csfs in LS coupling for the formation of cLSJ3 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_LScLSJ3: ', &
'csf1%nosubc /= 3 .or. csf2%nosubc /= 3'
write(*,*)'(you can use cLSJ3 coupling with shell number 3)'
write(*,*)'program will be terminated'
write(*,*)'csf1%nosubc, csf2%nosubc',csf1%nosubc, csf2%nosubc
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 /= 1) rez=.false.
exit
end if
end do
else
rez=.false.
end if
end function equivalent_LScLSJ3
!
!***********************************************************************
! *
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_LScLSJ3(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(99, *)'Nonmaching csfs_LS:'
! write(99, *)' Nr. icsf_nr '
! do icsf_LS=1, nomach_csfs_LS%list_size, 1
! write(99, '(4x,i3,2x,i3)') icsf_LS, nomach_csfs_LS%items(icsf_LS)
! end do !icsf_LS
! write(99, *)' '
!
end subroutine form_list_nomach_csfs
!
!***********************************************************************
! *
subroutine form_csfs_cLSJ3(itype)
! *
! This subroutine forms the oneconfigurational *
! expansion in cLSJ3 coupling "expansion_cfg_cLSJ3", *
! 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_cLSJ3 only,
!itype.ne.1 - perform full
!calculation
!GG! real(kind=dp) :: coef
integer :: inr_of_csfs_cLSJ3
integer :: icsf_LS, icsf_cLSJ3
integer :: L, L_min, L_max, IS, IS_min, IS_max
integer :: J_1, J_1_min, J_1_max
integer :: J_12, J_12_min, J_12_max
integer :: isubc_aviable, ITTK
integer :: inosubc, isubc
integer :: iJ_total, Q_Term, Nr_Term
integer :: icsf_nr
integer :: I, N1_MAX, N1_big, N2_big, number_1, number_2
integer :: I_Count, iterm_1, iterm_2, N1_big_jj, N2_big_jj
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
isubc_aviable = 3
if(expansion_cfg_LS%csfs(1)%nosubc /= isubc_aviable) then
write(*,*) "is available =",isubc_aviable," we have =", &
expansion_cfg_LS%csfs(1)%nosubc
write(*,*) 'STOP at subroutine define_number_of_csfs_cLSJ3 ', &
'module transform_lsclsj3: cfg_Ji_structure%nr_of_subc.gt.',&
'isubc_aviable'
stop
end if
iJ_total=states%states(expansion_cfg_LS%nr_of_state)%J
call define_number_of_csfs_cLSJ3(inr_of_csfs_cLSJ3)
expansion_cfg_cLSJ3%size=inr_of_csfs_cLSJ3
if(itype.ne.1) then
allocate(expansion_cfg_cLSJ3%csfs(expansion_cfg_cLSJ3%size))
allocate(expansion_cfg_cLSJ3%coeffs(expansion_cfg_cLSJ3%size))
icsf_cLSJ3=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_Term = expansion_cfg_LS%csfs(icsf_nr)%subc(1)%inr
Q_Term = gettermLSQ( &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big,Nr_term,&
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iL, &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iS)
else
Q_Term = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il+1- &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%inr
Nr_Term = 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_Count = 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_Count = N1_big + 1
else
N1_big=N1_MAX
N2_big= &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big-N1_big
I_Count= &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il+2 &
-N2_big+1
end if
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
do IS = IS_min, IS_max, 2
J_12_min = iabs(L - IS)
J_12_max = L + IS
do J_12 = J_12_min, J_12_max, 2
J_1_min = iabs(J_12 - iJ_total)
J_1_max = J_12 + iJ_total
do J_1 = J_1_min, J_1_max, 2
do I = 1,I_Count,1
if (N1_big-I+1 .ge. 0) then
if(icsf_cLSJ3.gt.expansion_cfg_cLSJ3%size) then
write(*,*) &
'stop at subroutine form_csfs_cLSJ3:',&
' icsf_nr.gt.expansion_cfg_cLSJ3%size'
write(*,*) &
'J_1,icsf_cLSJ3', J_1,icsf_cLSJ3, &
'expansion_cfg_cLSJ3%size', &
expansion_cfg_cLSJ3%size
stop
end if
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_Term, &
!GG! Q_Term, &
!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
icsf_cLSJ3 = icsf_cLSJ3 + 1
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%nosubc= &
inosubc
allocate(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
subc_cfg(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
nosubc))
allocate(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
subc(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
nosubc))
allocate(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iM1(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)% &
nosubc))
allocate(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iM2(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)% &
nosubc))
allocate(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iJ(expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%nosubc))
do isubc=1,expansion_cfg_cLSJ3%csfs( &
icsf_cLSJ3)%nosubc,1
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)% &
subc_cfg(isubc) = expansion_cfg_LS%csfs(&
icsf_nr)%subc_cfg(isubc)
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)% &
subc(isubc) = expansion_cfg_LS%csfs( &
icsf_nr)%subc(isubc)
if(isubc == 1) then
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iM1(1) = N1_big_jj
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iM2(1) = N2_big_jj
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iJ(1)=J_1
else if(isubc == 2) then
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iM1(2)=L
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iM2(2)=IS
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iJ(2)=J_12
else if(isubc == 3) then
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iM1(3) = iterm_1
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iM2(3) = iterm_2
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%&
iJ(3)=iJ_total
end if
end do
end do
end do
end if
end do
end do
end do
end do
end do
end do
!
end if
!
!write(*,*) ' end subroutine form_csfs_cLSJ3'
!write(iwrite_log,*) ' end subroutine form_csfs_cLSJ3'
!
contains
!
!***********************************************************************
! *
subroutine define_number_of_csfs_cLSJ3(irez)
! *
! This subroutine defines the number of csfs in cLSJ3 coupling *
! *
! Written by G. Gaigalas, *
! NIST last update: February 2020 *
! *
!***********************************************************************
implicit none
integer, intent(out) :: irez
!GG! real(kind=dp) :: coef
integer :: L, L_min, L_max, IS, IS_min, IS_max
integer :: J_1, J_1_min, J_1_max
integer :: J_12, J_12_min, J_12_max
integer :: isubc_aviable
integer :: icsf, icsf_nr, ITTK
integer :: I, N1_MAX, N1_big, N2_big, number_1, number_2
integer :: I_Count, iterm_1, iterm_2, N1_big_jj, N2_big_jj
integer :: Q_Term, Nr_Term
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
isubc_aviable = 3
if(expansion_cfg_LS%csfs(1)%nosubc /= isubc_aviable) then
write(*,*)'STOP at subroutine define_number_of_csfs_cLSJ3 ',&
'module transform_lsclsJ3: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_Term = expansion_cfg_LS%csfs(icsf_nr)%subc(1)%inr
Q_Term = gettermLSQ( &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big,Nr_term,&
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iL, &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%iS)
else
Q_Term = &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il+1- &
expansion_cfg_LS%csfs(icsf_nr)%subc(1)%inr
Nr_Term = 0
end if
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_Count = 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_Count = N1_big + 1
else
N1_big=N1_MAX
N2_big= &
expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%iN_big-N1_big
I_Count= &
2*expansion_cfg_LS%csfs(icsf_nr)%subc_cfg(1)%il+2 &
-N2_big+1
end if
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
do IS = IS_min, IS_max, 2
J_12_min = iabs(L - IS)
J_12_max = L + IS
do J_12 = J_12_min, J_12_max, 2
J_1_min = iabs(J_12 - iJ_total)
J_1_max = J_12 + iJ_total
do J_1 = J_1_min, J_1_max, 2
do I = 1,I_Count,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_Term, &
!GG! Q_Term, &
!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) irez = irez + 1
irez = irez + 1
end do
end do
end if
end do
end do
end do
end do
end do
end do
end subroutine define_number_of_csfs_cLSJ3
end subroutine form_csfs_cLSJ3
!
!***********************************************************************
! *
subroutine matrix_LS_cLSJ3(icsf_LS,icsf_cLSJ3,rez)
! *
! This subroutine calculates the transformation *
! matrix element between two csfs (in LS and cLSJ3 couplings) *
! *
! Written by G. Gaigalas, *
! NIST last update: February 2020 *
! *
!***********************************************************************
implicit none
integer,intent(in) :: icsf_LS, icsf_cLSJ3
real(kind=dp),intent(out) :: rez
real(kind=dp) :: rez_1, rez_2
integer :: L_1, L_12, L_2, L_3, L_23, L
integer :: IS_1, IS_12, IS_2, IS_3, IS_23, IS
integer :: J_1, J_12, J
integer :: nosubc, N1, N2, number_1, number_2, num_1, num_2
integer :: Q_Term, Nr_Term
type(subshell_term), dimension(1:63) :: jj_1_term, jj_2_term
nosubc=expansion_cfg_LS%csfs(1)%nosubc
rez = ZERO_dp
if(equivalent_LScLSJ3(expansion_cfg_LS%csfs(icsf_LS), &
expansion_cfg_cLSJ3%csfs(icsf_cLSJ3))) then
L_1 = expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iL
L_12 = expansion_cfg_LS%csfs(icsf_LS)%iM1(2)
L_2 = expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iL
L_3 = expansion_cfg_LS%csfs(icsf_LS)%subc(3)%iL
L_23 = expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%iM1(2)
L = expansion_cfg_LS%csfs(icsf_LS)%iM1(3)
IS_1 = expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iS
IS_12 = expansion_cfg_LS%csfs(icsf_LS)%iM2(2)
IS_2 = expansion_cfg_LS%csfs(icsf_LS)%subc(2)%iS
IS_3 = expansion_cfg_LS%csfs(icsf_LS)%subc(3)%iS
IS_23 = expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%iM2(2)
IS = expansion_cfg_LS%csfs(icsf_LS)%iM2(3)
J_1 = expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%iJ(1)
J_12 = expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%iJ(2)
J = expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%iJ(3)
N1 = expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%iM1(1)
N2 = expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%iM2(1)
number_1 = expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%iM1(3)
number_2 = expansion_cfg_cLSJ3%csfs(icsf_cLSJ3)%iM2(3)
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_Term = expansion_cfg_LS%csfs(icsf_LS)%subc(1)%inr
Q_Term = gettermLSQ( &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%iN_big,Nr_term,&
expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iL, &
expansion_cfg_LS%csfs(icsf_LS)%subc(1)%iS)
else
Q_Term = &
2*expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il+1- &
expansion_cfg_LS%csfs(icsf_LS)%subc(1)%inr
Nr_Term = 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_1 = coefLSjj( &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%il, &
expansion_cfg_LS%csfs(icsf_LS)%subc_cfg(1)%iN_big,&
Nr_Term, &
Q_Term, &
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)
call cLSJ3PER(L_1,L_12, L_2, L_3, L_23, L, &
IS_1,IS_12,IS_2,IS_3,IS_23,IS,J_1,J_12,J,rez_2)
rez = rez_1 * rez_2
end if
! print*, "isena is matrix_LS_cLSJ3"
end subroutine matrix_LS_cLSJ3
!
!***********************************************************************
! *
subroutine dotransform_LScLSJ3
! *
! This subroutine calculates the weights of the *
! expansions in the cLSJ3 coupling *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
real(kind=dp)::coeff_cLSJ3,coeff_LS, melement, sum_of_state
integer::icsf_LS,icsf_cLSJ3
!
melement=0.
sum_of_state = 0.
do icsf_cLSJ3=1,expansion_cfg_cLSJ3%size
coeff_cLSJ3 = 0.
do icsf_LS=1, expansion_cfg_LS%size
call matrix_LS_cLSJ3(icsf_LS,icsf_cLSJ3,melement)
coeff_LS=expansion_cfg_LS%coeffs(icsf_LS)
coeff_cLSJ3 = coeff_cLSJ3 + coeff_LS*melement
end do
if((dabs(coeff_cLSJ3)-dp_coeff_precision).gt.ONE_dp) then
write(*,*)'possible error at subroutine dotransform_LScLSJ3:',&
' coeff_cLSJ3=',coeff_cLSJ3
write(iwrite_log,*)'possible error at subroutine ', &
'dotransform_LScLSJ3: coeff_cLSJ3=',coeff_cLSJ3
end if
expansion_cfg_cLSJ3%coeffs(icsf_cLSJ3)= coeff_cLSJ3
sum_of_state = sum_of_state + coeff_cLSJ3*coeff_cLSJ3
end do
!
if((sum_of_state-10*dp_coeff_precision).gt.ONE_dp) then
write(*,*)'possible error at subroutine dotransform_LScLSJ3: ',&
'sum_of_state=',sum_of_state
write(iwrite_log,*)'possible error at subroutine ', &
'dotransform_LScLSJ3: sum_of_state=',sum_of_state
end if
!
end subroutine dotransform_LScLSJ3
!
!***********************************************************************
! *
subroutine print_cfg_LScLSJ3(itype)
! *
! This subroutine prints the oneconfigurational *
! expansions to the unit "iwrite_cfg_expansions_cLSJ3" *
! (see module "Coupling_constants") *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent(in) :: itype
integer :: icsf, isubc, j
integer :: num_1, num_2, 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
!
! LScLSJ3 - Coupling
!
if(itype.gt.0) then
write(iwrite_cfg_expansions_cLSJ3,*) &
'-------------------------------------'
write(iwrite_cfg_expansions_cLSJ3,*) &
'state Nr.',expansion_cfg_LS%nr_of_state
write(iwrite_cfg_expansions_cLSJ3,'(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_cLSJ3,'(3x,a30,i2)') &
'expansion size (LS coupling): ', expansion_cfg_LS%size
write(iwrite_cfg_expansions_cLSJ3,*)''
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_cLSJ3,*) &
'csf Nr.'
if(expansion_cfg_LS%csfs(icsf)%nosubc == 1) then
write(iwrite_cfg_expansions_cLSJ3, &
'(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_cLSJ3, &
'(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_cLSJ3, &
'(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_LScLSJ3'
end if
else
write(iwrite_cfg_expansions_cLSJ3,'(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_cLSJ3, &
'(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_cLSJ3, &
'(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_cLSJ3, &
'(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_cLSJ3,'(9x,a63)') &
'expansion_cfg_LS%csfs(icsf)%subc (or iM1 or iM2) NOT associated'
end if
write(iwrite_cfg_expansions_cLSJ3,*)' '
end do
else
write(iwrite_cfg_expansions_cLSJ3,*) &
'expansion_cfg_LS%csfs NOT associated'
end if
end if
!
! cLSJ3 - Coupling
!
if(itype.gt.1) then
write(iwrite_cfg_expansions_cLSJ3,*) &
'-------------------------------------'
write(iwrite_cfg_expansions_cLSJ3,*) &
'state Nr.',expansion_cfg_cLSJ3%nr_of_state
write(iwrite_cfg_expansions_cLSJ3,'(3x,a3,a4,a9,3x,f15.8)') &
'J =', JVAL(states%states(expansion_cfg_cLSJ3%nr_of_state)%J),&
' Energy =',states%states(expansion_cfg_cLSJ3%nr_of_state)%energy
write(iwrite_cfg_expansions_cLSJ3,'(3x,a33,i2)') &
'expansion size (cLSJ3 coupling): ', expansion_cfg_cLSJ3%size
write(iwrite_cfg_expansions_cLSJ3,*)''
if(associated(expansion_cfg_cLSJ3%csfs)) then
do icsf=1,expansion_cfg_cLSJ3%size
if(associated(expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg)) then
! if(dabs(expansion_cfg_cLSJ3%coeffs(icsf)) <= &
! dp_coeff_precision) cycle
if (expansion_cfg_cLSJ3%csfs(icsf)%nosubc == 3) then
number_1 = expansion_cfg_cLSJ3%csfs(icsf)%iM1(3)
number_2 = expansion_cfg_cLSJ3%csfs(icsf)%iM2(3)
if(expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(1)%il/=0)&
then
call gettermjj &
(2*expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(1)%il&
-1, &
expansion_cfg_cLSJ3%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*expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(1)%il+1,&
expansion_cfg_cLSJ3%csfs(icsf)%iM2(1), &
jj_2_term,num_2)
write(iwrite_cfg_expansions_cLSJ3, &
'(1x,i5,3x,2(i2,a2,"(",i1,")"),2(i2,a1,"(",i1, &
")"),6x,a6,f10.7)')icsf, &
expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(1)%in, &
LSJVAL( &
expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(1)%il, &
jj_1_term(number_1)%j), &
expansion_cfg_cLSJ3%csfs(icsf)%iM1(1), &
expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(1)%in, &
LSJVAL( &
expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(1)%il, &
jj_2_term(number_2)%j), &
expansion_cfg_cLSJ3%csfs(icsf)%iM2(1), &
(expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(j)%in, &
CVAL(1,expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(j)%il),&
expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg(j)%iN_big,&
j=2,3), &
'coeff:',expansion_cfg_cLSJ3%coeffs(icsf)
end if
else
write(iwrite_cfg_expansions_cLSJ3,'(9x,a51)') &
'expansion_cfg_cLSJ3%csfs(icsf)%subc_cfg NOT associated'
end if
if(associated(expansion_cfg_cLSJ3%csfs(icsf)%subc) &
.and.associated(expansion_cfg_cLSJ3%csfs(icsf)%iM1) &
.and.associated(expansion_cfg_cLSJ3%csfs(icsf)%iM2)) then
if (expansion_cfg_cLSJ3%csfs(icsf)%nosubc == 3) then
write(iwrite_cfg_expansions_cLSJ3, &
'(10x,2(1x,a4,i2)," (",i2,a1,i1,1x,i2,a1,i1,")", &
i2,a1,1x," [",a4,","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, &
(expansion_cfg_cLSJ3%csfs(icsf)%subc(j)%iS+1, &
CVAL(2,expansion_cfg_cLSJ3%csfs(icsf)%subc(j)%iL),&
expansion_cfg_cLSJ3%csfs(icsf)%subc(j)%inr, &
j=2,3), &
expansion_cfg_cLSJ3%csfs(icsf)%iM2(2)+1, &
CVAL(2,expansion_cfg_cLSJ3%csfs(icsf)%iM1(2)), &
JVAL(expansion_cfg_cLSJ3%csfs(icsf)%iJ(1)), &
JVAL(expansion_cfg_cLSJ3%csfs(icsf)%iJ(2))
end if
else
write(iwrite_cfg_expansions_cLSJ3,'(9x,a63)') &
'expansion_cfg_cLSJ3%csfs(icsf)%subc (', &
'or iM1 or iM2) NOT associated'
end if
write(iwrite_cfg_expansions_cLSJ3,*)' '
end do
else
write(iwrite_cfg_expansions_cLSJ3,*) &
'expansion_cfg_cLSJ3%csfs NOT associated'
end if
write(iwrite_cfg_expansions_cLSJ3,*) &
'-------------------------------------'
end if
end subroutine print_cfg_LScLSJ3
!
end module Coupling_transform_cfg_LScLSJ3