mirror of https://gitlab.com/QEF/q-e.git
66 lines
1.6 KiB
Fortran
66 lines
1.6 KiB
Fortran
!
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! Copyright (C) 2001-2010 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 set_hubbard_l( psd ) RESULT( hubbard_l )
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!---------------------------------------------------------------------------
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!
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USE io_global, ONLY : stdout
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!
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IMPLICIT NONE
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!
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INTEGER :: hubbard_l
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CHARACTER(LEN=2), INTENT(IN) :: psd
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!
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!
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SELECT CASE( TRIM(ADJUSTL(psd)) )
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!
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! ... transition metals
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!
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CASE( 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', &
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'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', &
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'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg' )
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!
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hubbard_l = 2
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!
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!
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! ... rare earths
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!
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CASE('Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb','Lu', &
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'Th','Pa','U', 'Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No','Lr' )
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!
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hubbard_l = 3
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!
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!
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! ... other elements
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!
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CASE( 'H' )
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!
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hubbard_l = 0
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!
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CASE( 'C', 'N', 'O' )
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!
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hubbard_l = 1
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!
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CASE( 'Ga', 'In' )
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!
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hubbard_l = 2
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!
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CASE DEFAULT
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!
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hubbard_l = -1
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!
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WRITE( stdout, '(/,"psd = ",A,/)' ) psd
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!
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CALL errore( 'set_hubbard_l', 'pseudopotential not yet inserted', 1 )
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!
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END SELECT
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!
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RETURN
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!
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END FUNCTION set_Hubbard_l
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