mirror of https://gitlab.com/QEF/q-e.git
77 lines
3.4 KiB
Fortran
77 lines
3.4 KiB
Fortran
!-------------------------------------------------------------------------------
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! Delphine dice che forse non funziona nel caso ' S'
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! Dovrei averlo corretto eliminando i trim e vari
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! Adesso gli elementi devono essere rientrati senza spazi.
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! MC
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!-----------------------------------------------------------------
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! initializes seuilK
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! Compile par Gwyn Williams,
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! http://xray.uu.se/hypertext/EBindEnergies.html
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function mygetK(sym)
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use kinds, ONLY : dp
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implicit none
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real(dp) :: mygetK
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character(len=2) :: sym
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! a table with all the energies of K edges of the atoms in eV
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type seuilK
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character(len=2) :: name
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real(dp) :: Kenergy
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end type seuilK
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integer, parameter :: Size_tab = 92
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type(seuilK), parameter :: seuilK_tab(Size_tab) = (/ &
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seuilK('H', 13.6), seuilK('He', 24.6),seuilK('Li', 54.7),&
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seuilK('Be', 111.5),seuilK('B', 188.0),&!5
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seuilK('C', 284.2), seuilK('N', 409.9),seuilK('O', 543.1),&
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seuilK('F', 696.7), seuilK('Ne', 870.2),&! 10
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seuilK('Na', 1070.8),seuilK('Mg', 1303.0),seuilK('Al', 1559.0),&
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seuilK('Si', 1839.0),seuilK('P', 2145.5),&! 15
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seuilK('S', 2472.0), seuilK('Cl', 2822.4),seuilK('Ar', 3205.9),&
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seuilK('K', 3608.4), seuilK('Ca', 4038.5),&! 20
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seuilK('Sc', 4492.0),seuilK('Ti', 4966.0),seuilK('V', 5465.0),&
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seuilK('Cr', 5989.0),seuilK('Mn', 6539.0),&! 25
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seuilK('Fe', 7112.0),seuilK('Co', 7709.0),seuilK('Ni', 8333.0),&
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seuilK('Cu', 8979.0),seuilK('Zn', 9659.0),&! 30
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seuilK('Ga', 10367.0),seuilK('Ge', 11103.0),seuilK('As', 11867.0),&
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seuilK('Se', 12658.0),seuilK('Br', 13474.0),&! 35
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seuilK('Kr', 14326.0),seuilK('Rb', 15200.0),seuilK('Sr', 16105.0),&
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seuilK('Y', 17038.0), seuilK('Zr', 17998.0),&! 40
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seuilK('Nb', 18986.0),seuilK('Mo', 20000.0),seuilK('Tc', 21044.0),&
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seuilK('Ru', 22117.0),seuilK('Rh', 23220.0),&! 45
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seuilK('Pd', 24350.0),seuilK('Ag', 25514.0),seuilK('Cd', 26711.0),&
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seuilK('In', 27940.0),seuilK('Sn', 29200.0),&! 50
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seuilK('Sb', 30491.0),seuilK('Te', 31814.0),seuilK('I', 33169.0),&
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seuilK('Xe', 34561.0),seuilK('Cs', 35985.0),&! 55
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seuilK('Ba', 37441.0),seuilK('La', 38925.0),seuilK('Ce', 40443.0),&
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seuilK('Pr', 41991.0),seuilK('Nd', 43569.0),&! 60
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seuilK('Pm', 45184.0),seuilK('Sm', 46834.0),seuilK('Eu', 48519.0),&
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seuilK('Gd', 50239.0),seuilK('Tb', 51996.0),&! 65
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seuilK('Dy', 53789.0),seuilK('Ho', 55618.0),seuilK('Er', 57486.0),&
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seuilK('Tm', 59390.0),seuilK('Yb', 61332.0),&! 70
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seuilK('Lu', 63314.0),seuilK('Hf', 65351.0),seuilK('Ta', 67416.0),&
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seuilK('W', 69525.0), seuilK('Re', 71676.0),&! 75
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seuilK('Os', 73871.0),seuilK('Ir', 76111.0),seuilK('Pt', 78395.0),&
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seuilK('Au', 80725.0),seuilK('Hg', 83102.0),&! 80
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seuilK('Tl', 85530.0),seuilK('Pb', 88005.0),seuilK('Bi', 90526.0),&
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seuilK('Po', 93105.0),seuilK('At', 95730.0),&! 85
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seuilK('Rn', 98404.0),seuilK('Fr',101137.0),seuilK('Ra',103922.0),&
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seuilK('Ac',106755.0),seuilK('Th',109651.0),&! 90
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seuilK('Pa',112601.0),seuilK('U',115606.0) /)
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integer :: i
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do i = 1, Size_tab
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if (sym.eq.seuilK_tab(i)%name) then
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mygetK = seuilK_tab(i)%Kenergy
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return
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end if
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end do
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write(*,'(3A)') 'Could not find the element ', trim(sym), &
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' in the table of K edge energies!'
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stop
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end function mygetK
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