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asym.f90
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asym.f90
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CARACAL - Ring polymer molecular dynamics and rate constant calculations
! on black-box generated potential energy surfaces
!
! Copyright (c) 2023 by Julien Steffen ([email protected])
! Stefan Grimme ([email protected]) (QMDFF code)
!
! Permission is hereby granted, free of charge, to any person obtaining a
! copy of this software and associated documentation files (the "Software"),
! to deal in the Software without restriction, including without limitation
! the rights to use, copy, modify, merge, publish, distribute, sublicense,
! and/or sell copies of the Software, and to permit persons to whom the
! Software is furnished to do so, subject to the following conditions:
!
! The above copyright notice and this permission notice shall be included in
! all copies or substantial portions of the Software.
!
! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
! THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
! FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
! DEALINGS IN THE SOFTWARE.
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! function asym: read in number of element and assign symbol
!
! part of QMDFF
!
function asym(I)
CHARACTER(len=2)::ASYM
CHARACTER(len=2)::ELEMNT(107), AS
DATA ELEMNT/'h ','he', &
& 'li','be','b ','c ','n ','o ','f ','ne', &
& 'na','mg','al','si','p ','s ','cl','ar', &
& 'k ','ca','sc','ti','v ','cr','mn','fe','co','ni','cu', &
& 'zn','ga','ge','as','se','br','kr', &
& 'rb','sr','y ','zr','nb','mo','tc','ru','rh','pd','ag', &
& 'cd','in','sn','sb','te','i ','xe', &
& 'cs','ba','la','ce','pr','nd','pm','sm','eu','gd','tb','dy', &
& 'ho','er','tm','yb','lu','hf','ta','w ','re','os','ir','pt', &
& 'au','hg','tl','pb','bi','po','at','rn', &
& 'fr','ra','ac','th','pa','u ','np','pu','am','cm','bk','cf','xx', &
& 'fm','md','cb','xx','xx','xx','xx','xx'/
AS=ELEMNT(I)
! convert the symbols to upper case
CALL UPPER(AS)
ASYM=AS
if (i.eq.103) asym='XX'
RETURN
end function asym