mirror of https://github.com/pfloos/quack
179 lines
4.8 KiB
Fortran
179 lines
4.8 KiB
Fortran
function element_number(element_name)
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implicit none
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integer,parameter :: nelement_max = 103
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character(len=2),intent(in) :: element_name
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integer :: element_number
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character(len=2),parameter :: element_list(nelement_max) = &
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(/' H', 'He', & ! 2
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'Li','Be', ' B',' C',' N',' O',' F','Ne', & ! 10
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'Na','Mg', 'Al','Si',' P',' S','Cl','Ar', & ! 18
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' K','Ca','Sc','Ti',' V','Cr','Mn','Fe','Co','Ni','Cu','Zn','Ga','Ge','As','Se','Br','Kr', & ! 36
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'Rb','Sr',' Y','Zr','Nb','Mo','Tc','Ru','Rh','Pd','Ag','Cd','In','Sn','Sb','Te',' I','Xe', & ! 54
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'Cs','Ba', & ! 56
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'La','Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb', & ! 70
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'Lu','Hf','Ta',' W','Re','Os','Ir','Pt','Au','Hg','Tl','Pb','Bi','Po','At','Rn', & ! 86
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'Fr','Ra', & ! 88
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'Ac','Th','Pa',' U','Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No', & ! 102
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'Lr' & ! 103
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/)
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!=====
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integer :: ielement
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!=====
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ielement = 1
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if(ADJUSTL(element_name) == ADJUSTL('X')) then
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element_number = 0
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else
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do while( ADJUSTL(element_name) /= ADJUSTL(element_list(ielement)) )
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if( ielement == nelement_max ) then
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write(*,'(a,a)') ' Input symbol ',element_name
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write(*,'(a,i3,a)') ' Element symbol is not one of first ',nelement_max,' elements'
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write(*,*) '!!! element symbol not understood !!!'
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stop
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end if
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ielement = ielement + 1
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end do
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element_number = ielement
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end if
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end function element_number
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function element_core(zval,zatom)
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implicit none
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double precision,intent(in) :: zval
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double precision,intent(in) :: zatom
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integer :: element_core
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!=====
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!
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! If zval /= zatom, this is certainly an effective core potential
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! and no core states should be frozen.
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if( ABS(zval - zatom) > 1d0-3 ) then
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element_core = 0
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else
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if( zval <= 4.00001d0 ) then ! up to Be
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element_core = 0
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else if( zval <= 12.00001d0 ) then ! up to Mg
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element_core = 1
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else if( zval <= 30.00001d0 ) then ! up to Ca
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element_core = 5
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else if( zval <= 48.00001d0 ) then ! up to Sr
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element_core = 9
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else
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write(*,*) '!!! not imlemented in element_core !!!'
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stop
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end if
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end if
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end function element_core
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function element_covalent_radius(zatom)
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! Return covalent radius of an atom
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implicit none
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include 'parameters.h'
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integer,intent(in) :: zatom
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double precision :: element_covalent_radius
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!
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! Data from Cambridge Structural Database
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! http://en.wikipedia.org/wiki/Covalent_radius
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!
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! Values are first given in picometer
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! They will be converted in bohr later on
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select case(zatom)
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case( 1)
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element_covalent_radius = 31.
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case( 2)
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element_covalent_radius = 28.
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case( 3)
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element_covalent_radius = 128.
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case( 4)
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element_covalent_radius = 96.
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case( 5)
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element_covalent_radius = 84.
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case( 6)
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element_covalent_radius = 73.
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case( 7)
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element_covalent_radius = 71.
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case( 8)
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element_covalent_radius = 66.
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case( 9)
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element_covalent_radius = 57.
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case(10) ! Ne.
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element_covalent_radius = 58.
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case(11)
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element_covalent_radius = 166.
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case(12)
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element_covalent_radius = 141.
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case(13)
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element_covalent_radius = 121.
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case(14)
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element_covalent_radius = 111.
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case(15)
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element_covalent_radius = 107.
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case(16)
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element_covalent_radius = 105.
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case(17)
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element_covalent_radius = 102.
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case(18) ! Ar.
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element_covalent_radius = 106.
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case(19)
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element_covalent_radius = 203.
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case(20)
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element_covalent_radius = 176.
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case(21)
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element_covalent_radius = 170.
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case(22)
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element_covalent_radius = 160.
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case(23)
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element_covalent_radius = 153.
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case(24)
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element_covalent_radius = 139.
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case(25)
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element_covalent_radius = 145.
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case(26)
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element_covalent_radius = 145.
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case(27)
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element_covalent_radius = 140.
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case(28)
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element_covalent_radius = 124.
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case(29)
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element_covalent_radius = 132.
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case(30)
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element_covalent_radius = 122.
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case(31)
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element_covalent_radius = 120.
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case(32)
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element_covalent_radius = 119.
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case(34)
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element_covalent_radius = 120.
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case(35)
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element_covalent_radius = 120.
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case(36) ! Kr.
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element_covalent_radius = 116.
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case default
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write(*,*) '!!! covalent radius not available !!!'
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stop
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end select
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! pm to bohr conversion
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element_covalent_radius = element_covalent_radius*pmtoau
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end function
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