! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------------- FUNCTION set_hubbard_l( psd ) RESULT( hubbard_l ) !--------------------------------------------------------------------------- ! USE io_global, ONLY : stdout ! IMPLICIT NONE ! INTEGER :: hubbard_l CHARACTER(LEN=2), INTENT(IN) :: psd ! ! SELECT CASE( TRIM( psd ) ) ! ! ... transition metals ! CASE( 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu' ) ! hubbard_l = 2 ! ! ! ... rare earths ! CASE( 'Ce' ) ! hubbard_l = 3 ! ! ! ... other elements ! CASE( 'H' ) ! hubbard_l = 0 ! CASE( 'C', 'O' ) ! hubbard_l = 1 ! CASE DEFAULT ! hubbard_l = -1 ! WRITE( stdout, '(/,"psd = ",A,/)' ) psd ! CALL errore( 'set_hubbard_l', 'pseudopotential not yet inserted', 1 ) ! END SELECT ! RETURN ! END FUNCTION set_Hubbard_l