! ! Copyright (C) 2001-2018 Quantum ESPRESSO 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_n( psd ) RESULT( hubbard_n ) !--------------------------------------------------------------------------- ! USE io_global, ONLY : stdout ! IMPLICIT NONE ! INTEGER :: hubbard_n CHARACTER(LEN=2), INTENT(IN) :: psd ! ! SELECT CASE( TRIM(ADJUSTL(psd)) ) ! ! ... transition metals, 4-th row ! CASE( 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn') hubbard_n=3 ! ! ... transition metals, 5-th row ! CASE( 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd') hubbard_n=4 ! ! ... transition metals, 6-th row ! CASE( 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg' ) ! hubbard_n = 5 ! ! ! ... rare earths (lanthanoid) ! CASE('Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb','Lu' ) ! hubbard_n = 4 ! ... rare earths (actinoids ) CASE ('Th','Pa','U', 'Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No','Lr' ) ! hubbard_n = 5 ! ! ! ... other elements ! CASE( 'H' ) ! hubbard_n = 1 ! CASE( 'C', 'N', 'O' ) ! hubbard_n = 2 ! CASE( 'As', 'Ga' ) ! hubbard_n = 3 ! CASE ( 'In' ) ! hubbard_n = 4 CASE DEFAULT ! hubbard_n = -1 ! WRITE( stdout, '(/,"psd = ",A,/)' ) psd ! CALL errore( 'set_hubbard_n', 'pseudopotential not yet inserted', 1 ) ! END SELECT ! RETURN ! END FUNCTION set_hubbard_n