quantum-espresso/PHonon/PH/transform_int_nc.f90

203 lines
6.4 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_int1_nc(int1,na,iflag)
!----------------------------------------------------------------------------
!
! This routine multiply int1 by the identity and the Pauli
! matrices and saves it in int1_nc.
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp
USE uspp_param, ONLY : nh, nhm
USE spin_orb, ONLY : domag
USE noncollin_module, ONLY : nspin_mag
USE phus, ONLY : int1_nc
!
IMPLICIT NONE
INTEGER :: na, iflag
COMPLEX(DP) :: int1(nhm,nhm,3,nat,nspin_mag)
!
! ... local variables
!
INTEGER :: ih, jh, ipol, np
np=ityp(na)
DO ih = 1, nh(np)
DO jh = 1, nh(np)
DO ipol=1,3
IF (iflag==0) THEN
IF (domag) THEN
int1_nc(ih,jh,ipol,na,1)= &
int1(ih,jh,ipol,na,1)+int1(ih,jh,ipol,na,4)
int1_nc(ih,jh,ipol,na,2)= &
int1(ih,jh,ipol,na,2) - (0.d0, 1.d0) * int1(ih,jh,ipol,na,3)
int1_nc(ih,jh,ipol,na,3)= &
int1(ih,jh,ipol,na,2) + (0.d0, 1.d0) * int1(ih,jh,ipol,na,3)
int1_nc(ih,jh,ipol,na,4)= &
int1(ih,jh,ipol,na,1) - int1(ih,jh,ipol,na,4)
ELSE
int1_nc(ih,jh,ipol,na,1)=int1(ih,jh,ipol,na,1)
int1_nc(ih,jh,ipol,na,4)=int1(ih,jh,ipol,na,1)
END IF
ELSE
IF (domag) THEN
int1_nc(ih,jh,ipol,na,1)= &
CONJG(int1(ih,jh,ipol,na,1)+int1(ih,jh,ipol,na,4))
int1_nc(ih,jh,ipol,na,2)=CONJG(int1(ih,jh,ipol,na,2)) - &
(0.d0, 1.d0)*CONJG(int1(ih,jh,ipol,na,3))
int1_nc(ih,jh,ipol,na,3)=CONJG(int1(ih,jh,ipol,na,2)) + &
(0.d0, 1.d0)*CONJG(int1(ih,jh,ipol,na,3))
int1_nc(ih,jh,ipol,na,4)= &
CONJG(int1(ih,jh,ipol,na,1) - int1(ih,jh,ipol,na,4))
ELSE
int1_nc(ih,jh,ipol,na,1)=CONJG(int1(ih,jh,ipol,na,1))
int1_nc(ih,jh,ipol,na,4)=CONJG(int1(ih,jh,ipol,na,1))
END IF
END IF
END DO
END DO
END DO
RETURN
END SUBROUTINE transform_int1_nc
!
!----------------------------------------------------------------------------
SUBROUTINE transform_int2_nc(int2, nb, iflag)
!----------------------------------------------------------------------------
!
! This routine sets int2_so for the atomic species which do not
! have a spin-orbit pseudopotential
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp
USE uspp_param, ONLY : nh, nhm
USE phus, ONLY : int2_so
!
IMPLICIT NONE
INTEGER :: nb, iflag
COMPLEX(DP) :: int2(nhm,nhm,3,nat,nat)
!
! ... local variables
!
INTEGER :: ih, jh, np, na, ipol
np=ityp(nb)
DO ih = 1, nh(np)
DO jh = 1, nh(np)
DO na=1,nat
DO ipol=1,3
IF (iflag==0) THEN
int2_so(ih,jh,ipol,na,nb,1)=int2(ih,jh,ipol,na,nb)
int2_so(ih,jh,ipol,na,nb,4)=int2(ih,jh,ipol,na,nb)
ELSE
int2_so(ih,jh,ipol,na,nb,1)=CONJG(int2(ih,jh,ipol,na,nb))
int2_so(ih,jh,ipol,na,nb,4)=CONJG(int2(ih,jh,ipol,na,nb))
END IF
END DO
END DO
END DO
END DO
RETURN
END SUBROUTINE transform_int2_nc
!----------------------------------------------------------------------------
SUBROUTINE transform_int4_nc(int4,na)
!----------------------------------------------------------------------------
!
! This routine multiply int4 by the identity and the Pauli
! matrices and saves it in int4_nc.
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp
USE uspp_param, ONLY : nh, nhm
USE uspp, ONLY : ijtoh
USE noncollin_module, ONLY : nspin_mag
USE spin_orb, ONLY : domag
USE phus, ONLY : int4_nc
!
IMPLICIT NONE
INTEGER :: na
COMPLEX(DP) :: int4(nhm*(nhm+1)/2,3,3,nat,nspin_mag)
!
! ... local variables
!
INTEGER :: ih, jh, ipol, jpol, np
INTEGER :: ijh
np=ityp(na)
DO ih = 1, nh(np)
DO jh = 1, nh(np)
ijh=ijtoh(ih,jh,np)
DO ipol=1,3
DO jpol=1,3
IF (domag) THEN
int4_nc(ih,jh,ipol,jpol,na,1)= &
int4(ijh,ipol,jpol,na,1)+int4(ijh,ipol,jpol,na,4)
int4_nc(ih,jh,ipol,jpol,na,2)= &
int4(ijh,ipol,jpol,na,2)-(0.d0,1.d0)*int4(ijh,ipol,jpol,na,3)
int4_nc(ih,jh,ipol,jpol,na,3)= &
int4(ijh,ipol,jpol,na,2)+(0.d0,1.d0)*int4(ijh,ipol,jpol,na,3)
int4_nc(ih,jh,ipol,jpol,na,4)= &
int4(ijh,ipol,jpol,na,1)-int4(ijh,ipol,jpol,na,4)
ELSE
int4_nc(ih,jh,ipol,jpol,na,1)= int4(ijh,ipol,jpol,na,1)
int4_nc(ih,jh,ipol,jpol,na,4)= int4(ijh,ipol,jpol,na,1)
END IF
END DO
END DO
END DO
END DO
RETURN
END SUBROUTINE transform_int4_nc
!----------------------------------------------------------------------------
SUBROUTINE transform_int5_nc(int5, nb)
!----------------------------------------------------------------------------
!
! This routine sets int5_so for the atomic species which do not
! have a spin-orbit pseudopotential
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp
USE uspp, ONLY : ijtoh
USE uspp_param, ONLY : nh, nhm
USE phus, ONLY : int5_so
!
IMPLICIT NONE
INTEGER :: nb
COMPLEX(DP) :: int5(nhm*(nhm+1)/2,3,3,nat,nat)
!
! ... local variables
!
INTEGER :: ih, jh, np, na, ipol, jpol
INTEGER :: ijh
np=ityp(nb)
DO ih = 1, nh(np)
DO jh = 1, nh(np)
ijh=ijtoh(ih,jh,np)
DO na=1,nat
DO ipol=1,3
DO jpol=1,3
int5_so(ih,jh,ipol,jpol,na,nb,1)=int5(ijh,ipol,jpol,na,nb)
int5_so(ih,jh,ipol,jpol,na,nb,4)=int5(ijh,ipol,jpol,na,nb)
END DO
END DO
END DO
END DO
END DO
RETURN
END SUBROUTINE transform_int5_nc