mirror of https://gitlab.com/QEF/q-e.git
129 lines
3.1 KiB
Fortran
129 lines
3.1 KiB
Fortran
!
|
|
! Copyright (C) 2001-2020 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( 'Ga' )
|
|
!
|
|
hubbard_n = 3
|
|
!
|
|
CASE ( 'In', 'As' )
|
|
!
|
|
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
|
|
!---------------------------------------------------------------------------
|
|
|
|
!---------------------------------------------------------------------------
|
|
FUNCTION set_hubbard_n_back( psd ) RESULT( hubbard_n_back )
|
|
!---------------------------------------------------------------------------
|
|
!
|
|
! IT: Note, currently this routine is not used anywhere. The data reported
|
|
! here is not complete.
|
|
!
|
|
USE io_global, ONLY : stdout
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER :: hubbard_n_back
|
|
CHARACTER(LEN=2), INTENT(IN) :: psd
|
|
!
|
|
!
|
|
SELECT CASE( TRIM(ADJUSTL(psd)) )
|
|
!
|
|
! ... transition metals
|
|
!
|
|
|
|
CASE( 'H', 'He', 'Li', 'Be', 'Na', 'Mg', 'K', 'Ca', 'Rb', 'Sr', 'Cs', 'Ba',&
|
|
'Fr', 'Ra' )
|
|
!
|
|
hubbard_n_back = -1 ! no background states
|
|
!
|
|
CASE( 'Se' )
|
|
!
|
|
hubbard_n_back = 3
|
|
!
|
|
CASE( 'Zn' )
|
|
!
|
|
hubbard_n_back = 3
|
|
!
|
|
CASE DEFAULT
|
|
!
|
|
hubbard_n_back = -1
|
|
!
|
|
WRITE( stdout, '(/,"psd = ",A,/)' ) psd
|
|
!
|
|
CALL errore( 'set_hubbard_n_back', 'pseudopotential not yet inserted', 1 )
|
|
!
|
|
END SELECT
|
|
!
|
|
RETURN
|
|
!
|
|
END FUNCTION set_hubbard_n_back
|