mirror of https://gitlab.com/QEF/q-e.git
89 lines
3.2 KiB
Fortran
89 lines
3.2 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_dbecsum_so(dbecsum_nc,dbecsum,na,modes)
|
|
!----------------------------------------------------------------------------
|
|
!
|
|
! This routine multiply dbecsum_nc by the identity and the Pauli
|
|
! matrices, rotate it as appropriate for the spin-orbit case
|
|
! and saves it in dbecsum to use it in the calculation of
|
|
! the 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 : fcoef, domag
|
|
!
|
|
IMPLICIT NONE
|
|
|
|
COMPLEX(DP) :: dbecsum_nc( nhm, nhm, nat, nspin, modes)
|
|
COMPLEX(DP) :: dbecsum( nhm*(nhm+1)/2, nat, nspin_mag, modes)
|
|
INTEGER :: na, modes
|
|
|
|
!
|
|
! ... local variables
|
|
!
|
|
INTEGER :: ih, jh, lh, kh, ijh, np, is1, is2, ijs, mode
|
|
INTEGER, ALLOCATABLE :: ijh_save(:,:)
|
|
COMPLEX(DP) :: fac
|
|
INTEGER :: find_ijh
|
|
LOGICAL :: same_lj
|
|
|
|
ALLOCATE(ijh_save(nhm,nhm))
|
|
np=ityp(na)
|
|
DO ih=1,nh(np)
|
|
DO jh=1,nh(np)
|
|
ijh_save(ih,jh)=find_ijh(ih,jh,nh(np))
|
|
END DO
|
|
END DO
|
|
DO mode=1,modes
|
|
DO ih = 1, nh(np)
|
|
DO kh = 1, nh(np)
|
|
IF (same_lj(kh,ih,np)) THEN
|
|
DO jh = 1, nh(np)
|
|
ijh=ijh_save(ih,jh)
|
|
DO lh=1,nh(np)
|
|
IF (same_lj(lh,jh,np)) THEN
|
|
ijs=0
|
|
DO is1=1,npol
|
|
DO is2=1,npol
|
|
ijs=ijs+1
|
|
fac=dbecsum_nc(kh,lh,na,ijs,mode)
|
|
dbecsum(ijh,na,1,mode)=dbecsum(ijh,na,1,mode)+fac* &
|
|
(fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) + &
|
|
fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) )
|
|
IF (domag) THEN
|
|
dbecsum(ijh,na,2,mode)=dbecsum(ijh,na,2,mode)+ &
|
|
fac * &
|
|
(fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np)+&
|
|
fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) )
|
|
dbecsum(ijh,na,3,mode)=dbecsum(ijh,na,3,mode)+ &
|
|
fac*(0.d0,-1.d0)*&
|
|
(fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np) - &
|
|
fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) )
|
|
dbecsum(ijh,na,4,mode)=dbecsum(ijh,na,4,mode) &
|
|
+ fac * &
|
|
(fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) - &
|
|
fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) )
|
|
END IF
|
|
END DO
|
|
END DO
|
|
END IF
|
|
END DO
|
|
END DO
|
|
END IF
|
|
END DO
|
|
END DO
|
|
END DO
|
|
DEALLOCATE(ijh_save)
|
|
RETURN
|
|
END SUBROUTINE transform_dbecsum_so
|