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Coupling_inside_shell.f90
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Coupling_inside_shell.f90
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!***********************************************************************
! *
module Coupling_inside_shell
!
!-----------------------------------------------------------------------
! *
! This module contains the procedures which are used to control *
! the jj-LS transformation insade the shell of equivalents *
! electrons *
! *
! Written by G. Gaigalas, *
! *
! *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
use Coupling_constants
USE Coupling_structures
USE jj2lsj_data_1_C
USE jj2lsj_data_2_C
USE jj2lsj_data_3_C
implicit none
!
public :: gettermjj
! This procedure return all allowed subshell terms
! (j, w, Q, J) for given j^N which must be 1/2, 3/2,
! 5/2, 7/2 or 9/2.
public :: gettermLS
! This procedure return all allowed subshell terms
! (l, w, Q, L, S) for given l^N which must be 0, 1, 2 or 3.
public :: gettermLSQ
!
public :: coefLSjj
! Returns the value of the LS-jj transformation matrix
! for a given set of quantum numbers.
private :: coefLSjj2
! Returns the value of the LS-jj transformation matrix
! (l^2 LSJ| j_1 j_2 J)
public :: coefLSjjs
! Returns the value of the LS-jj transformation matrix
! for the list.
public :: JTHN
public :: getJMinMax
public :: getjjJMinMax
!
! Define all possible antisymetric subshell terms in jj-coupling
!
type(subshell_term), dimension(1:63), parameter, public :: &
terms_jj = (/ &
!
! j = 1/2; these terms have indices terms_jj(1:2)
subshell_term(1, 0, 1, 1, 0), subshell_term(1, 1, 0, 0, 0), &
!
! j = 3/2; these terms have indices terms_jj(3:5)
subshell_term(3, 1, 1, 3, 0), subshell_term(3, 2, 0, 0, 0), &
subshell_term(3, 0, 2, 4, 0), &
!
! j = 5/2; these terms have indices terms_jj(6:11)
subshell_term(5, 2, 1, 5, 0), subshell_term(5, 0, 3, 3, 0), &
subshell_term(5, 0, 3, 9, 0), subshell_term(5, 3, 0, 0, 0), &
subshell_term(5, 1, 2, 4, 0), subshell_term(5, 1, 2, 8, 0), &
!
! j = 7/2; these terms have indices terms_jj(12:25)
subshell_term(7, 1, 3, 3, 0), subshell_term(7, 1, 3, 5, 0), &
subshell_term(7, 3, 1, 7, 0), subshell_term(7, 1, 3, 9, 0), &
subshell_term(7, 1, 3,11, 0), subshell_term(7, 1, 3,15, 0), &
subshell_term(7, 4, 0, 0, 0), subshell_term(7, 2, 2, 4, 0), &
subshell_term(7, 0, 4, 4, 0), subshell_term(7, 2, 2, 8, 0), &
subshell_term(7, 0, 4, 8, 0), subshell_term(7, 0, 4,10, 0), &
subshell_term(7, 2, 2,12, 0), subshell_term(7, 0, 4,16, 0), &
!
! j = 9/2; these terms have indices terms_jj(26:63)
subshell_term(9, 0, 5, 1, 0), subshell_term(9, 2, 3, 3, 0), &
subshell_term(9, 2, 3, 5, 0), subshell_term(9, 0, 5, 5, 0), &
subshell_term(9, 2, 3, 7, 0), subshell_term(9, 0, 5, 7, 0), &
subshell_term(9, 4, 1, 9, 0), subshell_term(9, 2, 3, 9, 0), &
subshell_term(9, 0, 5, 9, 0), subshell_term(9, 2, 3,11, 0), &
subshell_term(9, 0, 5,11, 0), subshell_term(9, 2, 3,13, 0), &
subshell_term(9, 0, 5,13, 0), subshell_term(9, 2, 3,15, 0), &
subshell_term(9, 0, 5,15, 0), subshell_term(9, 2, 3,17, 0), &
subshell_term(9, 0, 5,17, 0), subshell_term(9, 0, 5,19, 0), &
subshell_term(9, 2, 3,21, 0), subshell_term(9, 0, 5,25, 0), &
subshell_term(9, 5, 0, 0, 0), subshell_term(9, 1, 4, 0, 0), &
subshell_term(9, 3, 2, 4, 0), subshell_term(9, 1, 4, 4, 0), &
subshell_term(9, 1, 4, 6, 0), subshell_term(9, 3, 2, 8, 0), &
subshell_term(9, 1, 4, 8, 1), subshell_term(9, 1, 4, 8, 2), &
subshell_term(9, 1, 4,10, 0), subshell_term(9, 3, 2,12, 0), &
subshell_term(9, 1, 4,12, 1), subshell_term(9, 1, 4,12, 2), &
subshell_term(9, 1, 4,14, 0), subshell_term(9, 3, 2,16, 0), &
subshell_term(9, 1, 4,16, 0), subshell_term(9, 1, 4,18, 0), &
subshell_term(9, 1, 4,20, 0), subshell_term(9, 1, 4,24, 0) /)
!
! j = 11/2;
type(subshell_term), dimension(1:1), parameter :: &
terms_jj_11_1 =(/ &
subshell_term(11, 5, 1,11, 0) /)
type(subshell_term), dimension(1:6), parameter :: &
terms_jj_11_2 =(/ &
subshell_term(11, 6, 0, 0, 0), &
subshell_term(11, 4, 2, 4, 0), &
subshell_term(11, 4, 2, 8, 0), &
subshell_term(11, 4, 2,12, 0), &
subshell_term(11, 4, 2,16, 0), &
subshell_term(11, 4, 2,20, 0) /)
!
! j = 13/2;
type(subshell_term), dimension(1:1), parameter :: &
terms_jj_13_1 =(/ &
subshell_term(13, 6, 1,13, 0) /)
type(subshell_term), dimension(1:7), parameter :: &
terms_jj_13_2 =(/ &
subshell_term(13, 7, 0, 0, 0), &
subshell_term(13, 5, 2, 4, 0), &
subshell_term(13, 5, 2, 8, 0), &
subshell_term(13, 5, 2,12, 0), &
subshell_term(13, 5, 2,16, 0), &
subshell_term(13, 5, 2,20, 0), &
subshell_term(13, 5, 2,24, 0) /)
!
! j = 15/2;
type(subshell_term), dimension(1:1), parameter :: &
terms_jj_15_1 =(/ &
subshell_term(15, 7, 1,15, 0) /)
type(subshell_term), dimension(1:8), parameter :: &
terms_jj_15_2 =(/ &
subshell_term(15, 8, 0, 0, 0), &
subshell_term(15, 6, 2, 4, 0), &
subshell_term(15, 6, 2, 8, 0), &
subshell_term(15, 6, 2,12, 0), &
subshell_term(15, 6, 2,16, 0), &
subshell_term(15, 6, 2,20, 0), &
subshell_term(15, 6, 2,24, 0), &
subshell_term(15, 6, 2,28, 0) /)
!
! Define all possible antisymetric subshell terms in LS-coupling
!
type(subshell_term_LS), dimension(1:2), parameter, public :: &
term_LS_s =(/ &
subshell_term_LS(0, 0, 0, 0, 1), &
subshell_term_LS(0, 0, 1, 0, 0) /)
type(subshell_term_LS), dimension(1:6), parameter, public :: &
term_LS_p =(/ &
subshell_term_LS(1, 0, 0, 0, 3), &
subshell_term_LS(1, 0, 2, 2, 1), &
subshell_term_LS(1, 0, 0, 4, 1), &
subshell_term_LS(1, 0, 3, 0, 0), &
subshell_term_LS(1, 0, 1, 2, 2), &
subshell_term_LS(1, 0, 1, 4, 0) /)
type(subshell_term_LS), dimension(1:32), parameter, public :: &
term_LS_d =(/ &
subshell_term_LS(2, 0, 0, 0, 5), &
subshell_term_LS(2, 0, 0, 0, 1), &
subshell_term_LS(2, 0, 2, 2, 3), &
subshell_term_LS(2, 0, 2, 2, 1), &
subshell_term_LS(2, 0, 4, 4, 1), &
subshell_term_LS(2, 0, 2, 4, 1), &
subshell_term_LS(2, 0, 0, 4, 3), &
subshell_term_LS(2, 0, 0, 4, 1), &
subshell_term_LS(2, 0, 2, 6, 3), &
subshell_term_LS(2, 0, 2, 6, 1), &
subshell_term_LS(2, 0, 0, 6, 1), &
subshell_term_LS(2, 0, 2, 8, 1), &
subshell_term_LS(2, 0, 0, 8, 3), &
subshell_term_LS(2, 0, 0, 8, 1), &
subshell_term_LS(2, 0, 2,10, 1), &
subshell_term_LS(2, 0, 0,12, 1), &
subshell_term_LS(2, 0, 5, 0, 0), &
subshell_term_LS(2, 0, 1, 0, 0), &
subshell_term_LS(2, 0, 3, 2, 2), &
subshell_term_LS(2, 0, 1, 2, 2), &
subshell_term_LS(2, 0, 1, 4, 4), &
subshell_term_LS(2, 0, 1, 4, 2), &
subshell_term_LS(2, 0, 3, 4, 0), &
subshell_term_LS(2, 0, 1, 4, 0), &
subshell_term_LS(2, 0, 3, 6, 2), &
subshell_term_LS(2, 0, 1, 6, 2), &
subshell_term_LS(2, 0, 1, 6, 0), &
subshell_term_LS(2, 0, 1, 8, 2), &
subshell_term_LS(2, 0, 3, 8, 0), &
subshell_term_LS(2, 0, 1, 8, 0), &
subshell_term_LS(2, 0, 1,10, 2), &
subshell_term_LS(2, 0, 1,12, 0) /)
type(subshell_term_LS), dimension(1:238), parameter, public :: &
term_LS_f =(/ &
subshell_term_LS(3, 0, 0, 0, 7), &
subshell_term_LS(3, 0, 2, 2, 5), &
subshell_term_LS(3, 0, 0, 4, 5), &
subshell_term_LS(3, 0, 2, 6, 5), &
subshell_term_LS(3, 0, 0, 8, 5), &
subshell_term_LS(3, 0, 2,10, 5), &
subshell_term_LS(3, 0, 0,12, 5), &
subshell_term_LS(3, 1, 4, 0, 3), &
subshell_term_LS(3, 2, 0, 0, 3), &
subshell_term_LS(3, 1, 2, 2, 3), &
subshell_term_LS(3, 2, 2, 2, 3), &
subshell_term_LS(3, 1, 4, 4, 3), &
subshell_term_LS(3, 2, 2, 4, 3), &
subshell_term_LS(3, 3, 2, 4, 3), &
subshell_term_LS(3, 4, 0, 4, 3), &
subshell_term_LS(3, 5, 0, 4, 3), &
subshell_term_LS(3, 6, 0, 4, 3), &
subshell_term_LS(3, 1, 4, 6, 3), &
subshell_term_LS(3, 2, 2, 6, 3), &
subshell_term_LS(3, 3, 2, 6, 3), &
subshell_term_LS(3, 4, 2, 6, 3), &
subshell_term_LS(3, 5, 0, 6, 3), &
subshell_term_LS(3, 1, 4, 8, 3), &
subshell_term_LS(3, 2, 2, 8, 3), &
subshell_term_LS(3, 3, 2, 8, 3), &
subshell_term_LS(3, 4, 2, 8, 3), &
subshell_term_LS(3, 5, 0, 8, 3), &
subshell_term_LS(3, 6, 0, 8, 3), &
subshell_term_LS(3, 7, 0, 8, 3), &
subshell_term_LS(3, 1, 2,10, 3), &
subshell_term_LS(3, 2, 2,10, 3), &
subshell_term_LS(3, 3, 2,10, 3), &
subshell_term_LS(3, 4, 0,10, 3), &
subshell_term_LS(3, 5, 0,10, 3), &
subshell_term_LS(3, 1, 4,12, 3), &
subshell_term_LS(3, 2, 2,12, 3), &
subshell_term_LS(3, 3, 2,12, 3), &
subshell_term_LS(3, 4, 0,12, 3), &
subshell_term_LS(3, 5, 0,12, 3), &
subshell_term_LS(3, 1, 2,14, 3), &
subshell_term_LS(3, 2, 2,14, 3), &
subshell_term_LS(3, 3, 0,14, 3), &
subshell_term_LS(3, 1, 2,16, 3), &
subshell_term_LS(3, 2, 0,16, 3), &
subshell_term_LS(3, 3, 0,16, 3), &
subshell_term_LS(3, 0, 2,18, 3), &
subshell_term_LS(3, 0, 0,20, 3), &
subshell_term_LS(3, 1, 0, 0, 1), &
subshell_term_LS(3, 2, 0, 0, 1), &
subshell_term_LS(3, 1, 4, 2, 1), &
subshell_term_LS(3, 2, 2, 2, 1), &
subshell_term_LS(3, 3, 2, 2, 1), &
subshell_term_LS(3, 4, 2, 2, 1), &
subshell_term_LS(3, 5, 0, 2, 1), &
subshell_term_LS(3, 1, 4, 4, 1), &
subshell_term_LS(3, 2, 4, 4, 1), &
subshell_term_LS(3, 3, 2, 4, 1), &
subshell_term_LS(3, 4, 2, 4, 1), &
subshell_term_LS(3, 5, 2, 4, 1), &
subshell_term_LS(3, 6, 0, 4, 1), &
subshell_term_LS(3, 7, 0, 4, 1), &
subshell_term_LS(3, 1, 6, 6, 1), &
subshell_term_LS(3, 2, 4, 6, 1), &
subshell_term_LS(3, 3, 2, 6, 1), &
subshell_term_LS(3, 4, 2, 6, 1), &
subshell_term_LS(3, 5, 2, 6, 1), &
subshell_term_LS(3, 6, 2, 6, 1), &
subshell_term_LS(3, 7, 2, 6, 1), &
subshell_term_LS(3, 8, 0, 6, 1), &
subshell_term_LS(3, 9, 0, 6, 1), &
subshell_term_LS(3,10, 0, 6, 1), &
subshell_term_LS(3, 1, 4, 8, 1), &
subshell_term_LS(3, 2, 4, 8, 1), &
subshell_term_LS(3, 3, 2, 8, 1), &
subshell_term_LS(3, 4, 2, 8, 1), &
subshell_term_LS(3, 5, 2, 8, 1), &
subshell_term_LS(3, 6, 2, 8, 1), &
subshell_term_LS(3, 7, 0, 8, 1), &
subshell_term_LS(3, 8, 0, 8, 1), &
subshell_term_LS(3, 9, 0, 8, 1), &
subshell_term_LS(3,10, 0, 8, 1), &
subshell_term_LS(3, 1, 4,10, 1), &
subshell_term_LS(3, 2, 4,10, 1), &
subshell_term_LS(3, 3, 2,10, 1), &
subshell_term_LS(3, 4, 2,10, 1), &
subshell_term_LS(3, 5, 2,10, 1), &
subshell_term_LS(3, 6, 2,10, 1), &
subshell_term_LS(3, 7, 2,10, 1), &
subshell_term_LS(3, 8, 0,10, 1), &
subshell_term_LS(3, 9, 0,10, 1), &
subshell_term_LS(3, 1, 4,12, 1), &
subshell_term_LS(3, 2, 2,12, 1), &
subshell_term_LS(3, 3, 2,12, 1), &
subshell_term_LS(3, 4, 2,12, 1), &
subshell_term_LS(3, 5, 2,12, 1), &
subshell_term_LS(3, 6, 0,12, 1), &
subshell_term_LS(3, 7, 0,12, 1), &
subshell_term_LS(3, 8, 0,12, 1), &
subshell_term_LS(3, 9, 0,12, 1), &
subshell_term_LS(3, 1, 4,14, 1), &
subshell_term_LS(3, 2, 2,14, 1), &
subshell_term_LS(3, 3, 2,14, 1), &
subshell_term_LS(3, 4, 2,14, 1), &
subshell_term_LS(3, 5, 2,14, 1), &
subshell_term_LS(3, 6, 0,14, 1), &
subshell_term_LS(3, 7, 0,14, 1), &
subshell_term_LS(3, 1, 4,16, 1), &
subshell_term_LS(3, 2, 2,16, 1), &
subshell_term_LS(3, 3, 2,16, 1), &
subshell_term_LS(3, 4, 0,16, 1), &
subshell_term_LS(3, 5, 0,16, 1), &
subshell_term_LS(3, 1, 2,18, 1), &
subshell_term_LS(3, 2, 2,18, 1), &
subshell_term_LS(3, 3, 0,18, 1), &
subshell_term_LS(3, 4, 0,18, 1), &
subshell_term_LS(3, 1, 2,20, 1), &
subshell_term_LS(3, 2, 0,20, 1), &
subshell_term_LS(3, 0, 2,22, 1), &
subshell_term_LS(3, 0, 0,24, 1), &
subshell_term_LS(3, 0, 1, 6, 6), &
subshell_term_LS(3, 1, 3, 4, 4), &
subshell_term_LS(3, 2, 1, 4, 4), &
subshell_term_LS(3, 3, 1, 4, 4), &
subshell_term_LS(3, 1, 3, 6, 4), &
subshell_term_LS(3, 2, 1, 6, 4), &
subshell_term_LS(3, 1, 3, 8, 4), &
subshell_term_LS(3, 2, 1, 8, 4), &
subshell_term_LS(3, 3, 1, 8, 4), &
subshell_term_LS(3, 0, 1, 2, 4), &
subshell_term_LS(3, 1, 1,10, 4), &
subshell_term_LS(3, 2, 1,10, 4), &
subshell_term_LS(3, 0, 3, 0, 4), &
subshell_term_LS(3, 1, 3,12, 4), &
subshell_term_LS(3, 2, 1,12, 4), &
subshell_term_LS(3, 0, 1,14, 4), &
subshell_term_LS(3, 0, 1,16, 4), &
subshell_term_LS(3, 1, 5, 6, 2), &
subshell_term_LS(3, 2, 3, 6, 2), &
subshell_term_LS(3, 6, 1, 6, 2), &
subshell_term_LS(3, 8, 1, 6, 2), &
subshell_term_LS(3, 1, 3, 4, 2), &
subshell_term_LS(3, 2, 3, 4, 2), &
subshell_term_LS(3, 3, 1, 4, 2), &
subshell_term_LS(3, 4, 1, 4, 2), &
subshell_term_LS(3, 3, 3, 6, 2), &
subshell_term_LS(3, 5, 1, 6, 2), &
subshell_term_LS(3, 1, 3, 8, 2), &
subshell_term_LS(3, 2, 3, 8, 2), &
subshell_term_LS(3, 4, 1, 8, 2), &
subshell_term_LS(3, 5, 1, 8, 2), &
subshell_term_LS(3, 5, 1, 4, 2), &
subshell_term_LS(3, 4, 3, 6, 2), &
subshell_term_LS(3, 7, 1, 6, 2), &
subshell_term_LS(3, 9, 1, 6, 2), &
subshell_term_LS(3, 3, 3, 8, 2), &
subshell_term_LS(3, 6, 1, 8, 2), &
subshell_term_LS(3, 7, 1, 8, 2), &
subshell_term_LS(3, 1, 5, 2, 2), &
subshell_term_LS(3, 2, 3, 2, 2), &
subshell_term_LS(3, 3, 3, 2, 2), &
subshell_term_LS(3, 1, 5,10, 2), &
subshell_term_LS(3, 2, 3,10, 2), &
subshell_term_LS(3, 3, 3,10, 2), &
subshell_term_LS(3, 4, 3,10, 2), &
subshell_term_LS(3, 4, 1, 2, 2), &
subshell_term_LS(3, 5, 1,10, 2), &
subshell_term_LS(3, 6, 1,10, 2), &
subshell_term_LS(3, 5, 1, 2, 2), &
subshell_term_LS(3, 6, 1, 2, 2), &
subshell_term_LS(3, 7, 1,10, 2), &
subshell_term_LS(3, 8, 1,10, 2), &
subshell_term_LS(3, 9, 1,10, 2), &
subshell_term_LS(3, 1, 3,12, 2), &
subshell_term_LS(3, 2, 3,12, 2), &
subshell_term_LS(3, 3, 1,12, 2), &
subshell_term_LS(3, 3, 1,12, 2), &
subshell_term_LS(3, 5, 1,12, 2), &
subshell_term_LS(3, 6, 1,12, 2), &
subshell_term_LS(3, 1, 3,14, 2), &
subshell_term_LS(3, 2, 3,14, 2), &
subshell_term_LS(3, 3, 1,14, 2), &
subshell_term_LS(3, 4, 1,14, 2), &
subshell_term_LS(3, 5, 1,14, 2), &
subshell_term_LS(3, 6, 1,14, 2), &
subshell_term_LS(3, 1, 3,16, 2), &
subshell_term_LS(3, 2, 1,16, 2), &
subshell_term_LS(3, 3, 1,16, 2), &
subshell_term_LS(3, 1, 3,18, 2), &
subshell_term_LS(3, 2, 1,18, 2), &
subshell_term_LS(3, 3, 1,18, 2), &
subshell_term_LS(3, 0, 1,20, 2), &
subshell_term_LS(3, 0, 1,22, 2), &
subshell_term_LS(3, 2, 1, 6, 0), &
subshell_term_LS(3, 3, 1, 6, 0), &
subshell_term_LS(3, 4, 1, 6, 0), &
subshell_term_LS(3, 1, 5, 4, 0), &
subshell_term_LS(3, 2, 3, 4, 0), &
subshell_term_LS(3, 3, 3, 4, 0), &
subshell_term_LS(3, 1, 3, 6, 0), &
subshell_term_LS(3, 1, 5, 8, 0), &
subshell_term_LS(3, 2, 3, 8, 0), &
subshell_term_LS(3, 3, 3, 8, 0), &
subshell_term_LS(3, 5, 1, 4, 0), &
subshell_term_LS(3, 5, 1, 8, 0), &
subshell_term_LS(3, 6, 1, 4, 0), &
subshell_term_LS(3, 6, 1, 8, 0), &
subshell_term_LS(3, 7, 1, 8, 0), &
subshell_term_LS(3, 8, 1, 8, 0), &
subshell_term_LS(3, 4, 3, 4, 0), &
subshell_term_LS(3, 4, 3, 8, 0), &
subshell_term_LS(3, 1, 3,10, 0), &
subshell_term_LS(3, 2, 3,10, 0), &
subshell_term_LS(3, 0, 1, 2, 0), &
subshell_term_LS(3, 3, 1,10, 0), &
subshell_term_LS(3, 4, 1,10, 0), &
subshell_term_LS(3, 1, 7, 0, 0), &
subshell_term_LS(3, 1, 5,12, 0), &
subshell_term_LS(3, 2, 3, 0, 0), &
subshell_term_LS(3, 2, 3,12, 0), &
subshell_term_LS(3, 3, 3,12, 0), &
subshell_term_LS(3, 3, 1, 0, 0), &
subshell_term_LS(3, 4, 1,12, 0), &
subshell_term_LS(3, 5, 1,12, 0), &
subshell_term_LS(3, 4, 1, 0, 0), &
subshell_term_LS(3, 6, 1,12, 0), &
subshell_term_LS(3, 7, 1,12, 0), &
subshell_term_LS(3, 1, 3,14, 0), &
subshell_term_LS(3, 2, 1,14, 0), &
subshell_term_LS(3, 3, 1,14, 0), &
subshell_term_LS(3, 1, 3,16, 0), &
subshell_term_LS(3, 2, 3,16, 0), &
subshell_term_LS(3, 3, 1,16, 0), &
subshell_term_LS(3, 4, 1,16, 0), &
subshell_term_LS(3, 1, 1,18, 0), &
subshell_term_LS(3, 2, 1,18, 0), &
subshell_term_LS(3, 1, 3,20, 0), &
subshell_term_LS(3, 2, 1,20, 0), &
subshell_term_LS(3, 0, 1,24, 0) /)
type(subshell_term_LS), dimension(1:1), parameter :: &
term_LS_g1 =(/ &
subshell_term_LS(4, 0, 8, 8, 1) /)
type(subshell_term_LS), dimension(1:9), parameter :: &
term_LS_g2 =(/ &
subshell_term_LS(4, 0, 9, 0, 0), &
subshell_term_LS(4, 0, 7, 2, 2), &
subshell_term_LS(4, 0, 7, 4, 0), &
subshell_term_LS(4, 0, 7, 6, 2), &
subshell_term_LS(4, 0, 7, 8, 0), &
subshell_term_LS(4, 0, 7,10, 2), &
subshell_term_LS(4, 0, 7,12, 0), &
subshell_term_LS(4, 0, 7,14, 2), &
subshell_term_LS(4, 0, 7,16, 0) /)
type(subshell_term_LS), dimension(1:1), parameter :: &
term_LS_h1 =(/ &
subshell_term_LS(5, 0,10,10, 1) /)
type(subshell_term_LS), dimension(1:11), parameter :: &
term_LS_h2 =(/ &
subshell_term_LS(5, 0,11, 0, 0), &
subshell_term_LS(5, 0, 9, 2, 2), &
subshell_term_LS(5, 0, 9, 4, 0), &
subshell_term_LS(5, 0, 9, 6, 2), &
subshell_term_LS(5, 0, 9, 8, 0), &
subshell_term_LS(5, 0, 9,10, 2), &
subshell_term_LS(5, 0, 9,12, 0), &
subshell_term_LS(5, 0, 9,14, 2), &
subshell_term_LS(5, 0, 9,16, 0), &
subshell_term_LS(5, 0, 9,18, 2), &
subshell_term_LS(5, 0, 9,20, 0) /)
type(subshell_term_LS), dimension(1:1), parameter :: &
term_LS_i1 =(/ &
subshell_term_LS(6, 0,12,12, 1) /)
type(subshell_term_LS), dimension(1:13), parameter :: &
term_LS_i2 =(/ &
subshell_term_LS(6, 0,13, 0, 0), &
subshell_term_LS(6, 0,11, 2, 2), &
subshell_term_LS(6, 0,11, 4, 0), &
subshell_term_LS(6, 0,11, 6, 2), &
subshell_term_LS(6, 0,11, 8, 0), &
subshell_term_LS(6, 0,11,10, 2), &
subshell_term_LS(6, 0,11,12, 0), &
subshell_term_LS(6, 0,11,14, 2), &
subshell_term_LS(6, 0,11,16, 0), &
subshell_term_LS(6, 0,11,18, 2), &
subshell_term_LS(6, 0,11,20, 0), &
subshell_term_LS(6, 0,11,22, 2), &
subshell_term_LS(6, 0,11,24, 0) /)
type(subshell_term_LS), dimension(1:1), parameter :: &
term_LS_k1 =(/ &
subshell_term_LS(7, 0,14,14, 1) /)
type(subshell_term_LS), dimension(1:15), parameter :: &
term_LS_k2 =(/ &
subshell_term_LS(7, 0,15, 0, 0), &
subshell_term_LS(7, 0,13, 2, 2), &
subshell_term_LS(7, 0,13, 4, 0), &
subshell_term_LS(7, 0,13, 6, 2), &
subshell_term_LS(7, 0,13, 8, 0), &
subshell_term_LS(7, 0,13,10, 2), &
subshell_term_LS(7, 0,13,12, 0), &
subshell_term_LS(7, 0,13,14, 2), &
subshell_term_LS(7, 0,13,16, 0), &
subshell_term_LS(7, 0,13,18, 2), &
subshell_term_LS(7, 0,13,20, 0), &
subshell_term_LS(7, 0,13,22, 2), &
subshell_term_LS(7, 0,13,24, 0), &
subshell_term_LS(7, 0,13,26, 2), &
subshell_term_LS(7, 0,13,28, 0) /)
type(subshell_term_LS), dimension(1:1), parameter :: &
term_LS_l1 =(/ &
subshell_term_LS(8, 0,16,16, 1) /)
type(subshell_term_LS), dimension(1:17), parameter :: &
term_LS_l2 =(/ &
subshell_term_LS(8, 0,17, 0, 0), &
subshell_term_LS(8, 0,15, 2, 2), &
subshell_term_LS(8, 0,15, 4, 0), &
subshell_term_LS(8, 0,15, 6, 2), &
subshell_term_LS(8, 0,15, 8, 0), &
subshell_term_LS(8, 0,15,10, 2), &
subshell_term_LS(8, 0,15,12, 0), &
subshell_term_LS(8, 0,15,14, 2), &
subshell_term_LS(8, 0,15,16, 0), &
subshell_term_LS(8, 0,15,18, 2), &
subshell_term_LS(8, 0,15,20, 0), &
subshell_term_LS(8, 0,15,22, 2), &
subshell_term_LS(8, 0,15,24, 0), &
subshell_term_LS(8, 0,15,26, 2), &
subshell_term_LS(8, 0,15,28, 0), &
subshell_term_LS(8, 0,15,30, 2), &
subshell_term_LS(8, 0,15,32, 0) /)
type(subshell_term_LS), dimension(1:1), parameter :: &
term_LS_m1 =(/ &
subshell_term_LS(9, 0,18,18, 1) /)
type(subshell_term_LS), dimension(1:19), parameter :: &
term_LS_m2 =(/ &
subshell_term_LS(9, 0,19, 0, 0), &
subshell_term_LS(9, 0,17, 2, 2), &
subshell_term_LS(9, 0,17, 4, 0), &
subshell_term_LS(9, 0,17, 6, 2), &
subshell_term_LS(9, 0,17, 8, 0), &
subshell_term_LS(9, 0,17,10, 2), &
subshell_term_LS(9, 0,17,12, 0), &
subshell_term_LS(9, 0,17,14, 2), &
subshell_term_LS(9, 0,17,16, 0), &
subshell_term_LS(9, 0,17,18, 2), &
subshell_term_LS(9, 0,17,20, 0), &
subshell_term_LS(9, 0,17,22, 2), &
subshell_term_LS(9, 0,17,24, 0), &
subshell_term_LS(9, 0,17,26, 2), &
subshell_term_LS(9, 0,17,28, 0), &
subshell_term_LS(9, 0,17,30, 2), &
subshell_term_LS(9, 0,17,32, 0), &
subshell_term_LS(9, 0,17,34, 2), &
subshell_term_LS(9, 0,17,36, 0) /)
contains
!
!
subroutine gettermjj(j_shell,N,jj,number)
!--------------------------------------------------------------------
! This procedure return all allowed subshell terms
! (2*j, Nr, 2*Q, 2*J)
! for given j^N which must be 1/2, 3/2, 5/2, 7/2 or 9/2.
!
! The argument j_shell is 2*j
!
! Calls:
!--------------------------------------------------------------------
!
integer, intent(in) :: j_shell, N
type(subshell_term), dimension(1:63), intent(out) :: jj
integer, intent(out) :: number
!
integer :: M_Q, i, k
!
M_Q = N - (j_shell + 1)/2; k = 0
select case (j_shell)
case (1)
do i = 1,2
if (mod(M_Q + terms_jj(i)%Q,2) == 0) then
if (abs(M_Q) <= terms_jj(i)%Q) then
k = k + 1
jj(k)%j = terms_jj(i)%j
jj(k)%Nr = terms_jj(i)%Nr
jj(k)%Q = terms_jj(i)%Q
jj(k)%subshellJ = terms_jj(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
end if
end if
end do
case (3)
do i = 3,5
if (mod(M_Q + terms_jj(i)%Q,2) == 0) then
if (abs(M_Q) <= terms_jj(i)%Q) then
k = k + 1
jj(k)%j = terms_jj(i)%j
jj(k)%Nr = terms_jj(i)%Nr
jj(k)%Q = terms_jj(i)%Q
jj(k)%subshellJ = terms_jj(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
end if
end if
end do
case (5)
do i = 6,11
if (mod(M_Q + terms_jj(i)%Q,2) == 0) then
if (abs(M_Q) <= terms_jj(i)%Q) then
k = k + 1
jj(k)%j = terms_jj(i)%j
jj(k)%Nr = terms_jj(i)%Nr
jj(k)%Q = terms_jj(i)%Q
jj(k)%subshellJ = terms_jj(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
end if
end if
end do
case (7)
do i = 12,25
if (mod(M_Q + terms_jj(i)%Q,2) == 0) then
if (abs(M_Q) <= terms_jj(i)%Q) then
k = k + 1
jj(k)%j = terms_jj(i)%j
jj(k)%Nr = terms_jj(i)%Nr
jj(k)%Q = terms_jj(i)%Q
jj(k)%subshellJ = terms_jj(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
end if
end if
end do
case (9)
do i = 26,63
if (mod(M_Q + terms_jj(i)%Q,2) == 0) then
if (abs(M_Q) <= terms_jj(i)%Q) then
k = k + 1
jj(k)%j = terms_jj(i)%j
jj(k)%Nr = terms_jj(i)%Nr
jj(k)%Q = terms_jj(i)%Q
jj(k)%subshellJ = terms_jj(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
end if
end if
end do
case (11)
select case (N)
case (0)
k = 1; i = 1
jj(k)%j = terms_jj_11_2(i)%j
jj(k)%Nr = terms_jj_11_2(i)%Nr
jj(k)%Q = terms_jj_11_2(i)%Q
jj(k)%subshellJ = terms_jj_11_2(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
case (1)
k = 1; i = 1
jj(k)%j = terms_jj_11_1(i)%j
jj(k)%Nr = terms_jj_11_1(i)%Nr
jj(k)%Q = terms_jj_11_1(i)%Q
jj(k)%subshellJ = terms_jj_11_1(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
case (2)
do i = 1,6
k = k + 1
jj(k)%j = terms_jj_11_2(i)%j
jj(k)%Nr = terms_jj_11_2(i)%Nr
jj(k)%Q = terms_jj_11_2(i)%Q
jj(k)%subshellJ = terms_jj_11_2(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
end do
case default
stop "gettermLS(): program stop B."
end select
case (13)
select case (N)
case (0)
k = 1; i = 1
jj(k)%j = terms_jj_13_2(i)%j
jj(k)%Nr = terms_jj_13_2(i)%Nr
jj(k)%Q = terms_jj_13_2(i)%Q
jj(k)%subshellJ = terms_jj_13_2(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
case (1)
k = 1; i = 1
jj(k)%j = terms_jj_13_1(i)%j
jj(k)%Nr = terms_jj_13_1(i)%Nr
jj(k)%Q = terms_jj_13_1(i)%Q
jj(k)%subshellJ = terms_jj_13_1(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
case (2)
do i = 1,7
k = k + 1
jj(k)%j = terms_jj_13_2(i)%j
jj(k)%Nr = terms_jj_13_2(i)%Nr
jj(k)%Q = terms_jj_13_2(i)%Q
jj(k)%subshellJ = terms_jj_13_2(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
end do
case default
stop "gettermLS(): program stop C."
end select
case (15)
select case (N)
case (0)
k = 1; i = 1
jj(k)%j = terms_jj_15_2(i)%j
jj(k)%Nr = terms_jj_15_2(i)%Nr
jj(k)%Q = terms_jj_15_2(i)%Q
jj(k)%subshellJ = terms_jj_15_2(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
case (1)
k = 1; i = 1
jj(k)%j = terms_jj_15_1(i)%j
jj(k)%Nr = terms_jj_15_1(i)%Nr
jj(k)%Q = terms_jj_15_1(i)%Q
jj(k)%subshellJ = terms_jj_15_1(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
case (2)
do i = 1,8
k = k + 1
jj(k)%j = terms_jj_15_2(i)%j
jj(k)%Nr = terms_jj_15_2(i)%Nr
jj(k)%Q = terms_jj_15_2(i)%Q
jj(k)%subshellJ = terms_jj_15_2(i)%subshellJ
jj(k)%nu = (jj(k)%j+1)/2-jj(k)%Q
end do
case default
stop "gettermLS(): program stop D."
end select
case default
print *, "j_shell = ", j_shell
stop "gettermjj(): program stop A."
end select
!
number = k
!
end subroutine gettermjj
!
!***********************************************************************
! *
SUBROUTINE gettermLS(l_shell,N,LS,number)
! *
! This procedure returns all allowed subshell terms (l,w,Q,L,S) *
! for given l^N, N = 0, 1, 2 or 3. *
! *
! Calls: *
! *
! Written by G. Gaigalas, *
! NIST last update: May 2011 *
! *
!***********************************************************************
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
! USE jj2lsj_C
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
integer, intent(in) :: l_shell, N
type(subshell_term_LS), dimension(120), intent(out) :: LS
integer, intent(out) :: number
!-----------------------------------------------
! L o c a l V a r i a b l e s
!-----------------------------------------------
integer :: M_Q, i, j
!-----------------------------------------------
M_Q = N - 2* l_shell - 1; j = 0
select case (l_shell)
case (0)
do i = 1,2
if (mod(M_Q + term_LS_s(i)%Q,2) == 0) then
if (abs(M_Q) <= term_LS_s(i)%Q) then
j = j + 1
LS(j)%l_shell = term_LS_s(i)%l_shell
LS(j)%w = term_LS_s(i)%w
LS(j)%Q = term_LS_s(i)%Q
LS(j)%LL = term_LS_s(i)%LL
LS(j)%S = term_LS_s(i)%S
end if
end if
end do
case (1)
do i = 1,6
if (mod(M_Q + term_LS_p(i)%Q,2) == 0) then
if (abs(M_Q) <= term_LS_p(i)%Q) then
j = j + 1
LS(j)%l_shell = term_LS_p(i)%l_shell
LS(j)%w = term_LS_p(i)%w
LS(j)%Q = term_LS_p(i)%Q
LS(j)%LL = term_LS_p(i)%LL
LS(j)%S = term_LS_p(i)%S
end if
end if
end do
case (2)
do i = 1,32
if (mod(M_Q + term_LS_d(i)%Q,2) == 0) then
if (abs(M_Q) <= term_LS_d(i)%Q) then
j = j + 1
LS(j)%l_shell = term_LS_d(i)%l_shell
LS(j)%w = term_LS_d(i)%w
LS(j)%Q = term_LS_d(i)%Q
LS(j)%LL = term_LS_d(i)%LL
LS(j)%S = term_LS_d(i)%S
end if
end if
end do
case (3)
do i = 1,238
if (mod(M_Q + term_LS_f(i)%Q,2) == 0) then
if (abs(M_Q) <= term_LS_f(i)%Q) then
j = j + 1
LS(j)%l_shell = term_LS_f(i)%l_shell
LS(j)%w = term_LS_f(i)%w
LS(j)%Q = term_LS_f(i)%Q
LS(j)%LL = term_LS_f(i)%LL
LS(j)%S = term_LS_f(i)%S
end if
end if
end do
case (4)
select case (N)
case (1)
i = 1; j = 1
LS(j)%l_shell = term_LS_g1(i)%l_shell
LS(j)%w = term_LS_g1(i)%w
LS(j)%Q = term_LS_g1(i)%Q
LS(j)%LL = term_LS_g1(i)%LL
LS(j)%S = term_LS_g1(i)%S
case (2)
do i = 1,9
j = j + 1
LS(j)%l_shell = term_LS_g2(i)%l_shell
LS(j)%w = term_LS_g2(i)%w
LS(j)%Q = term_LS_g2(i)%Q
LS(j)%LL = term_LS_g2(i)%LL
LS(j)%S = term_LS_g2(i)%S
end do
case default
stop "gettermLS(): program stop A."
end select
case (5)
select case (N)
case (1)
i = 1; j = 1
LS(j)%l_shell = term_LS_h1(i)%l_shell
LS(j)%w = term_LS_h1(i)%w
LS(j)%Q = term_LS_h1(i)%Q
LS(j)%LL = term_LS_h1(i)%LL
LS(j)%S = term_LS_h1(i)%S
case (2)
do i = 1,11
j = j + 1
LS(j)%l_shell = term_LS_h2(i)%l_shell
LS(j)%w = term_LS_h2(i)%w
LS(j)%Q = term_LS_h2(i)%Q
LS(j)%LL = term_LS_h2(i)%LL
LS(j)%S = term_LS_h2(i)%S
end do
case default
stop "gettermLS(): program stop B."
end select
case (6)
select case (N)
case (1)
i = 1; j = 1
LS(j)%l_shell = term_LS_i1(i)%l_shell
LS(j)%w = term_LS_i1(i)%w
LS(j)%Q = term_LS_i1(i)%Q
LS(j)%LL = term_LS_i1(i)%LL
LS(j)%S = term_LS_i1(i)%S
case (2)
do i = 1,13
j = j + 1
LS(j)%l_shell = term_LS_i2(i)%l_shell
LS(j)%w = term_LS_i2(i)%w
LS(j)%Q = term_LS_i2(i)%Q
LS(j)%LL = term_LS_i2(i)%LL
LS(j)%S = term_LS_i2(i)%S
end do
case default
stop "gettermLS(): program stop C."
end select
case (7)
select case (N)
case (1)
i = 1; j = 1
LS(j)%l_shell = term_LS_k1(i)%l_shell
LS(j)%w = term_LS_k1(i)%w
LS(j)%Q = term_LS_k1(i)%Q
LS(j)%LL = term_LS_k1(i)%LL
LS(j)%S = term_LS_k1(i)%S
case (2)
do i = 1,15
j = j + 1
LS(j)%l_shell = term_LS_k2(i)%l_shell
LS(j)%w = term_LS_k2(i)%w
LS(j)%Q = term_LS_k2(i)%Q
LS(j)%LL = term_LS_k2(i)%LL
LS(j)%S = term_LS_k2(i)%S
end do
case default
stop "gettermLS(): program stop D."
end select
case (8)
select case (N)
case (1)
i = 1; j = 1
LS(j)%l_shell = term_LS_l1(i)%l_shell
LS(j)%w = term_LS_l1(i)%w
LS(j)%Q = term_LS_l1(i)%Q
LS(j)%LL = term_LS_l1(i)%LL
LS(j)%S = term_LS_l1(i)%S
case (2)
do i = 1,17
j = j + 1
LS(j)%l_shell = term_LS_l2(i)%l_shell
LS(j)%w = term_LS_l2(i)%w
LS(j)%Q = term_LS_l2(i)%Q
LS(j)%LL = term_LS_l2(i)%LL
LS(j)%S = term_LS_l2(i)%S
end do
case default
stop "gettermLS(): program stop E."
end select
case (9)
select case (N)
case (1)
i = 1; j = 1
LS(j)%l_shell = term_LS_m1(i)%l_shell
LS(j)%w = term_LS_m1(i)%w
LS(j)%Q = term_LS_m1(i)%Q
LS(j)%LL = term_LS_m1(i)%LL
LS(j)%S = term_LS_m1(i)%S
case (2)
do i = 1,19
j = j + 1
LS(j)%l_shell = term_LS_m2(i)%l_shell
LS(j)%w = term_LS_m2(i)%w
LS(j)%Q = term_LS_m2(i)%Q
LS(j)%LL = term_LS_m2(i)%LL
LS(j)%S = term_LS_m2(i)%S
end do
case default
stop "gettermLS(): program stop F."
end select
case default
stop "gettermLS(): program stop G."
end select
number = j
END SUBROUTINE gettermLS
!
!***********************************************************************
! *
FUNCTION gettermLSQ(l_shell,N,w,L,iS) result (wa)
! *
! Written by G. Gaigalas, *
! NIST last update: February 2020 *
! *
!***********************************************************************
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
integer, intent(in) :: l_shell, N, w, L, iS
!-----------------------------------------------
! L o c a l V a r i a b l e s
!-----------------------------------------------
type(subshell_term_LS), dimension(120) :: LS
real (kind=dp) :: wa
integer :: number, i
!-----------------------------------------------
CALL gettermLS(l_shell,N,LS,number)
do i = 1,number
if (LS(i)%LL == L) then
if (LS(i)%S == iS) then
if (LS(i)%w == w) then
wa = LS(i)%Q
exit
end if
end if
end if
end do
END FUNCTION gettermLSQ
!
function coefLSjj(l_shell,N,w,Q,L,S,J,jm_shell,Nm,Qm,Jm, &
jp_shell,Qp,Jp) result(wa)
!--------------------------------------------------------------------
! Returns the value of the LS-jj transformation matrix for a given
! set of quantum numbers.
!
! Note that all (generalized) angular momentum quantum numbers except
! of l must be given twice the original numbers, i.e. for the quantum
! numbers Q, L, S, J, jm_shell, Qm, Jm, jp_shell, Qp, Jp.
!
! Calls: coefLSjj2, coefLSjjs.
!--------------------------------------------------------------------
!
implicit none
integer, intent(in) :: l_shell, N, w, Q, L, S, J, &
jm_shell, Nm, Qm, Jm, jp_shell, Qp, Jp
!
real(kind=dp) :: wa
integer :: NN, N1, N2, factor
!
wa = 0.0; factor = 1.0
if (l_shell == 0) then
NN = N; N1 = Nm; N2 = N - Nm;
if (S == J .and. jm_shell == 1 .and. NN == N1) then
wa = 1.0
else if (S == J .and. jp_shell == 1 .and. NN == N2) then
wa = 1.0
else
wa = 0.0
end if
else if (jm_shell < jp_shell .or. jm_shell == jp_shell) then
if (l_shell > 0 .and. N > 2*l_shell +1) then
NN = 4*l_shell + 2 - N; N1 = jm_shell + 1 - Nm