mirror of https://gitlab.com/QEF/q-e.git
69 lines
2.4 KiB
Fortran
69 lines
2.4 KiB
Fortran
!
|
|
! Copyright (C) 2006 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 .
|
|
!
|
|
!
|
|
!----------------------------------------------------------------------------
|
|
SUBROUTINE transform_becsum_nc(becsum_nc,becsum,na)
|
|
!----------------------------------------------------------------------------
|
|
!
|
|
! This routine multiply becsum_nc by the identity and the Pauli
|
|
! matrices and saves it in becsum for the calculation of
|
|
! augmentation charge and magnetization.
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE ions_base, ONLY : nat, ntyp => nsp, ityp
|
|
USE uspp_param, ONLY : nh, nhm
|
|
USE lsda_mod, ONLY : nspin
|
|
USE noncollin_module, ONLY : npol, nspin_mag
|
|
USE spin_orb, ONLY : domag
|
|
!
|
|
IMPLICIT NONE
|
|
|
|
COMPLEX(DP) :: becsum_nc(nhm*(nhm+1)/2,nat,npol,npol)
|
|
REAL(DP) :: becsum(nhm*(nhm+1)/2,nat,nspin_mag)
|
|
INTEGER :: na
|
|
!
|
|
! ... local variables
|
|
!
|
|
INTEGER :: ih, jh, ijh, np
|
|
|
|
np=ityp(na)
|
|
ijh=1
|
|
DO ih = 1, nh(np)
|
|
becsum(ijh,na,1)= becsum(ijh,na,1)+ &
|
|
becsum_nc(ijh,na,1,1)+becsum_nc(ijh,na,2,2)
|
|
IF (domag) THEN
|
|
becsum(ijh,na,2)= becsum(ijh,na,2)+ &
|
|
becsum_nc(ijh,na,1,2)+becsum_nc(ijh,na,2,1)
|
|
becsum(ijh,na,3)= becsum(ijh,na,3)+(0.d0,-1.d0)* &
|
|
(becsum_nc(ijh,na,1,2)-becsum_nc(ijh,na,2,1))
|
|
becsum(ijh,na,4)= becsum(ijh,na,4)+ &
|
|
becsum_nc(ijh,na,1,1)-becsum_nc(ijh,na,2,2)
|
|
END IF
|
|
ijh=ijh+1
|
|
DO jh = ih+1, nh(np)
|
|
becsum(ijh,na,1)= becsum(ijh,na,1) + &
|
|
(becsum_nc(ijh,na,1,1)+becsum_nc(ijh,na,2,2)) &
|
|
+ CONJG(becsum_nc(ijh,na,1,1)+becsum_nc(ijh,na,2,2))
|
|
IF (domag) THEN
|
|
becsum(ijh,na,2)= becsum(ijh,na,2) + &
|
|
becsum_nc(ijh,na,1,2)+becsum_nc(ijh,na,2,1) &
|
|
+ CONJG(becsum_nc(ijh,na,2,1)+becsum_nc(ijh,na,1,2))
|
|
becsum(ijh,na,3)= becsum(ijh,na,3) +(0.d0,-1.d0)* &
|
|
(becsum_nc(ijh,na,1,2)-becsum_nc(ijh,na,2,1) &
|
|
+ CONJG(becsum_nc(ijh,na,2,1)-becsum_nc(ijh,na,1,2)) )
|
|
becsum(ijh,na,4)= becsum(ijh,na,4) + &
|
|
(becsum_nc(ijh,na,1,1)-becsum_nc(ijh,na,2,2)) &
|
|
+ CONJG(becsum_nc(ijh,na,1,1)-becsum_nc(ijh,na,2,2))
|
|
END IF
|
|
ijh=ijh+1
|
|
END DO
|
|
END DO
|
|
|
|
RETURN
|
|
END SUBROUTINE transform_becsum_nc
|