mirror of https://gitlab.com/QEF/q-e.git
109 lines
3.8 KiB
Fortran
109 lines
3.8 KiB
Fortran
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!
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! Copyright (C) 2004-2012 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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! ------------------------------------------------------------------
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function atomic_number(atm)
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! ------------------------------------------------------------------
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!
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use upf_utils, only: capital, lowercase, isnumeric
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implicit none
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character(len=*) :: atm
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integer :: atomic_number
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character(len=2) :: elements(109), atom
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data elements/' H', 'He', &
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'Li','Be',' B',' C',' N',' O',' F','Ne', &
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'Na','Mg','Al','Si',' P',' S','Cl','Ar', &
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' K','Ca','Sc','Ti',' V','Cr','Mn', &
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'Fe','Co','Ni','Cu','Zn', &
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'Ga','Ge','As','Se','Br','Kr', &
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'Rb','Sr',' Y','Zr','Nb','Mo','Tc', &
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'Ru','Rh','Pd','Ag','Cd', &
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'In','Sn','Sb','Te',' I','Xe', &
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'Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu','Gd', &
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'Tb','Dy','Ho','Er','Tm','Yb','Lu', &
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'Hf','Ta',' W','Re','Os', &
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'Ir','Pt','Au','Hg', &
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'Tl','Pb','Bi','Po','At','Rn', &
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'Fr','Ra','Ac','Th','Pa',' U','Np','Pu', &
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'Am','Cm','Bk','Cf','Es','Fm','Md','No', &
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'Lr','Rf','Db','Sg','Bh','Hs','Mt' /
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integer :: n
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atom=' '
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if ( len(atm) == 1 ) then
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!
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! Case : atm='X'
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!
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atom(2:2)=capital(atm(1:1))
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else if ( ( len_trim(atm) == 1 ) .or. ( isnumeric(atm(2:2)) ) .or. &
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( atm(2:2) == '-' ) .or. ( atm(2:2) == '_' ) ) then
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!
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! Case : atm='X ', 'X_*', 'X-*', 'X[0-9]* '
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!
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atom(2:2)=capital(atm(1:1))
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else if (atm(1:1) == ' ') then
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!
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! Case : atm=' X*'
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!
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atom(2:2)=capital(atm(2:2))
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else
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!
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! Case : atm='XY*'
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!
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atom(1:1)=capital(atm(1:1))
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atom(2:2)=lowercase(atm(2:2))
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end if
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do n=1, 109
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if ( atom == elements(n) ) then
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atomic_number=n
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return
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end if
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end do
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atomic_number = 0
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print '("Atom ",a2," not found")', atom
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stop
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end function atomic_number
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! ------------------------------------------------------------------
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function atom_name(atomic_number)
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! ------------------------------------------------------------------
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!
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integer :: atomic_number
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character(len=2) :: atom_name
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character(len=2) :: elements(109)
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data elements/' H', 'He', &
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'Li','Be',' B',' C',' N',' O',' F','Ne', &
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'Na','Mg','Al','Si',' P',' S','Cl','Ar', &
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' K','Ca','Sc','Ti',' V','Cr','Mn', &
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'Fe','Co','Ni','Cu','Zn', &
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'Ga','Ge','As','Se','Br','Kr', &
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'Rb','Sr',' Y','Zr','Nb','Mo','Tc', &
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'Ru','Rh','Pd','Ag','Cd', &
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'In','Sn','Sb','Te',' I','Xe', &
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'Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu','Gd', &
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'Tb','Dy','Ho','Er','Tm','Yb','Lu', &
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'Hf','Ta',' W','Re','Os', &
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'Ir','Pt','Au','Hg', &
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'Tl','Pb','Bi','Po','At','Rn', &
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'Fr','Ra','Ac','Th','Pa',' U','Np','Pu', &
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'Am','Cm','Bk','Cf','Es','Fm','Md','No', &
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'Lr','Rf','Db','Sg','Bh','Hs','Mt' /
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if (atomic_number < 1 .or. atomic_number > 109) then
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print *, 'Invalid atomic number: ',atomic_number
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atom_name = 'XX'
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else
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atom_name=elements(atomic_number)
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end if
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return
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end function atom_name
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