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Small fix by Axel for one-letter atomic symbols 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1337 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2004-09-27 08:27:50 +00:00
parent 06493d3739
commit cedf634a7f
1 changed files with 10 additions and 10 deletions
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20
flib/atomic_number.f90
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@ -1,13 +1,13 @@
!
! ------------------------------------------------------------------
function atomic_number(atom)
function atomic_number(atm)
! ------------------------------------------------------------------
!
implicit none
character(len=2) :: atom
character(len=*) :: atm
integer :: atomic_number
character(len=2) :: elements(103)
character(len=2) :: elements(103), atom
data elements/' H', 'He', &
'Li','Be',' B',' C',' N',' O',' F','Ne', &
'Na','Mg','Al','Si',' P',' S','Cl','Ar', &
@ -27,14 +27,14 @@ function atomic_number(atom)
character(len=1), external :: capital, lowercase
integer :: n
if (len_trim(atom) == 1) then
atom(2:2)=capital(atom(1:1))
atom(1:1)=' '
else if (atom(1:1) == ' ') then
atom(2:2)=capital(atom(2:2))
atom=' '
if (len_trim(atm) == 1) then
atom(2:2)=capital(atm(1:1))
else if (atm(1:1) == ' ') then
atom(2:2)=capital(atm(2:2))
else
atom(1:1)=capital(atom(1:1))
atom(2:2)=lowercase(atom(2:2))
atom(1:1)=capital(atm(1:1))
atom(2:2)=lowercase(atm(2:2))
end if
do n=1, 103