mirror of https://gitlab.com/QEF/q-e.git
76 lines
3.0 KiB
Fortran
76 lines
3.0 KiB
Fortran
!
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! Copyright (C) 2006 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!----------------------------------------------------------------------------
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SUBROUTINE transform_dbecsum_nc(dbecsum_nc,dbecsum,na,modes)
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!----------------------------------------------------------------------------
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!
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! This routine multiply dbecsum_nc by the identity and the Pauli
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! matrices and saves it in dbecsum to use it in the calculation of
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! the charge and magnetization.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ntyp => nsp, ityp
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USE uspp_param, ONLY : nh, nhm
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USE lsda_mod, ONLY : nspin
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USE noncollin_module, ONLY : npol, nspin_mag
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USE spin_orb, ONLY : domag
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!
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IMPLICIT NONE
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INTEGER :: na, modes
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COMPLEX(DP) :: dbecsum_nc( nhm, nhm, nat , nspin , modes)
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COMPLEX(DP) :: dbecsum( nhm * (nhm + 1) /2 , nat , nspin_mag, modes)
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!
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! ... local variables
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!
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INTEGER :: ih, jh, ijh, np, mode
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np=ityp(na)
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DO mode=1, modes
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ijh=1
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DO ih = 1, nh(np)
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dbecsum(ijh,na,1,mode)= dbecsum(ijh,na,1,mode)+ &
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dbecsum_nc(ih,ih,na,1,mode)+dbecsum_nc(ih,ih,na,4,mode)
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IF (domag) THEN
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dbecsum(ijh,na,2,mode)= dbecsum(ijh,na,2,mode)+ &
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dbecsum_nc(ih,ih,na,2,mode)+ &
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dbecsum_nc(ih,ih,na,3,mode)
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dbecsum(ijh,na,3,mode)= dbecsum(ijh,na,3,mode)+ &
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(0.d0,-1.d0)*(dbecsum_nc(ih,ih,na,2,mode)- &
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dbecsum_nc(ih,ih,na,3,mode) )
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dbecsum(ijh,na,4,mode)= dbecsum(ijh,na,4,mode)+ &
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dbecsum_nc(ih,ih,na,1,mode)-dbecsum_nc(ih,ih,na,4,mode)
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END IF
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ijh=ijh+1
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DO jh = ih+1, nh(np)
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dbecsum(ijh,na,1,mode)= dbecsum(ijh,na,1,mode) + &
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dbecsum_nc(ih,jh,na,1,mode)+dbecsum_nc(ih,jh,na,4,mode) &
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+dbecsum_nc(jh,ih,na,1,mode)+dbecsum_nc(jh,ih,na,4,mode)
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IF (domag) THEN
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dbecsum(ijh,na,2,mode)= dbecsum(ijh,na,2,mode) + &
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dbecsum_nc(ih,jh,na,2,mode)+ &
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dbecsum_nc(ih,jh,na,3,mode) &
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+ dbecsum_nc(jh,ih,na,2,mode)+ &
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dbecsum_nc(jh,ih,na,3,mode)
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dbecsum(ijh,na,3,mode)= dbecsum(ijh,na,3,mode) + &
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(0.d0,-1.d0)*(dbecsum_nc(ih,jh,na,2,mode)- &
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dbecsum_nc(ih,jh,na,3,mode) &
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+ dbecsum_nc(jh,ih,na,2,mode)- &
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dbecsum_nc(jh,ih,na,3,mode) )
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dbecsum(ijh,na,4,mode)= dbecsum(ijh,na,4,mode) + &
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dbecsum_nc(ih,jh,na,1,mode)-dbecsum_nc(ih,jh,na,4,mode)+&
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dbecsum_nc(jh,ih,na,1,mode)-dbecsum_nc(jh,ih,na,4,mode)
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END IF
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ijh=ijh+1
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END DO
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END DO
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END DO
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RETURN
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END SUBROUTINE transform_dbecsum_nc
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