mirror of https://gitlab.com/QEF/q-e.git
375 lines
13 KiB
Fortran
375 lines
13 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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!----------------------------------------------------------------------------
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SUBROUTINE transform_int1_so(int1,na,iflag)
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!----------------------------------------------------------------------------
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!
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! This routine multiply int1 by the identity and the Pauli
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! matrices, rotate it as appropriate for the spin-orbit case
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! and saves it in int1_nc.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp
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USE uspp_param, ONLY : nh, nhm
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USE noncollin_module, ONLY : npol
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USE lsda_mod, ONLY : nspin
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USE spin_orb, ONLY : fcoef, domag
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USE phus, ONLY : int1_nc
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!
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IMPLICIT NONE
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INTEGER :: na, iflag
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COMPLEX(DP) :: int1(nhm,nhm,3,nat,nspin)
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!
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! ... local variables
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!
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INTEGER :: ih, jh, lh, kh, ipol, np, is1, is2, ijs
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COMPLEX(DP) :: fact(4)
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LOGICAL :: same_lj
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np=ityp(na)
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DO ih = 1, nh(np)
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DO kh = 1, nh(np)
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IF (same_lj(kh,ih,np)) THEN
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DO jh = 1, nh(np)
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DO lh= 1, nh(np)
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IF (same_lj(lh,jh,np)) THEN
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DO ipol=1,3
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ijs=0
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DO is1=1,npol
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DO is2=1,npol
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ijs=ijs+1
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IF (iflag==0) THEN
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fact(1)=int1(kh,lh,ipol,na,1)
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ELSE
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fact(1)=CONJG(int1(kh,lh,ipol,na,1))
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ENDIF
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int1_nc(ih,jh,ipol,na,ijs)= &
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int1_nc(ih,jh,ipol,na,ijs) + &
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fact(1)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) )
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IF (domag) THEN
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IF (iflag==0) THEN
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fact(2)=int1 (kh,lh,ipol,na,2)
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fact(3)=int1 (kh,lh,ipol,na,3)
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fact(4)=int1 (kh,lh,ipol,na,4)
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ELSE
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fact(2)=CONJG(int1 (kh,lh,ipol,na,2))
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fact(3)=CONJG(int1 (kh,lh,ipol,na,3))
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fact(4)=CONJG(int1 (kh,lh,ipol,na,4))
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ENDIF
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int1_nc(ih,jh,ipol,na,ijs)= &
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int1_nc(ih,jh,ipol,na,ijs) + &
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fact(2)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)+ &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+&
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(0.D0,-1.D0) * fact(3)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)- &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+&
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fact(4)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)- &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np))
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END IF
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END DO
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END DO
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END DO
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END IF
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END DO
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END DO
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END IF
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END DO
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END DO
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!
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RETURN
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END SUBROUTINE transform_int1_so
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!
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!----------------------------------------------------------------------------
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SUBROUTINE transform_int2_so(int2,nb,iflag)
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!----------------------------------------------------------------------------
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!
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! This routine rotates int2 as appropriate for the spin-orbit case
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! and saves it in int2_so.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp
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USE uspp_param, ONLY : nh, nhm
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USE noncollin_module, ONLY : npol
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USE spin_orb, ONLY : fcoef
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USE phus, ONLY : int2_so
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!
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IMPLICIT NONE
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INTEGER :: nb, iflag
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COMPLEX(DP) :: int2(nhm,nhm,3,nat,nat)
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!
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! ... local variables
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!
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INTEGER :: ih, jh, lh, kh, ijs, np, is1, is2, na, ipol
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COMPLEX(DP) :: fact
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LOGICAL :: same_lj
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np=ityp(nb)
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DO ih = 1, nh(np)
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DO kh = 1, nh(np)
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IF (same_lj(kh,ih,np)) THEN
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DO jh = 1, nh(np)
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DO lh= 1, nh(np)
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IF (same_lj(lh,jh,np)) THEN
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DO na=1,nat
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DO ipol=1,3
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IF (iflag==0) THEN
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fact=int2(kh,lh,ipol,na,nb)
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ELSE
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fact=CONJG(int2(kh,lh,ipol,na,nb))
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ENDIF
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ijs=0
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DO is1=1,npol
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DO is2=1,npol
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ijs=ijs+1
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int2_so(ih,jh,ipol,na,nb,ijs)= &
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int2_so(ih,jh,ipol,na,nb,ijs)+ &
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fact* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) )
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END DO
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END DO
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END DO
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END DO
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END IF
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END DO
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END DO
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END IF
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END DO
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END DO
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!
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RETURN
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END SUBROUTINE transform_int2_so
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!
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!----------------------------------------------------------------------------
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SUBROUTINE transform_int3_so(int3,na,npert)
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!----------------------------------------------------------------------------
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!
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! This routine multiply int3 by the identity and the Pauli
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! matrices, rotate it as appropriate for the spin-orbit case
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! and saves it in int3_nc.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp
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USE uspp_param, ONLY : nh, nhm
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USE noncollin_module, ONLY : npol
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USE lsda_mod, ONLY : nspin
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USE spin_orb, ONLY : fcoef, domag
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USE phus, ONLY : int3_nc
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!
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IMPLICIT NONE
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COMPLEX(DP) :: int3(nhm,nhm,npert,nat,nspin)
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INTEGER :: na
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!
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! ... local variables
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!
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INTEGER :: ih, jh, lh, kh, ipol, np, npert, is1, is2, ijs
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LOGICAL :: same_lj
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np=ityp(na)
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DO ih = 1, nh(np)
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DO kh = 1, nh(np)
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IF (same_lj(kh,ih,np)) THEN
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DO jh = 1, nh(np)
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DO lh= 1, nh(np)
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IF (same_lj(lh,jh,np)) THEN
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DO ipol=1,npert
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ijs=0
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DO is1=1,npol
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DO is2=1,npol
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ijs=ijs+1
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int3_nc(ih,jh,ipol,na,ijs)= &
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int3_nc(ih,jh,ipol,na,ijs) + &
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int3 (kh,lh,ipol,na,1)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) )
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IF (domag) THEN
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int3_nc(ih,jh,ipol,na,ijs)= &
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int3_nc(ih,jh,ipol,na,ijs) + &
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int3(kh,lh,ipol,na,2)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)+ &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+&
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(0.D0,-1.D0) * int3(kh,lh,ipol,na,3)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)- &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+&
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int3 (kh,lh,ipol,na,4)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)- &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np))
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END IF
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END DO
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END DO
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END DO
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END IF
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END DO
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END DO
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END IF
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END DO
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END DO
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!
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RETURN
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END SUBROUTINE transform_int3_so
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!
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!----------------------------------------------------------------------------
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SUBROUTINE transform_int4_so(int4,na)
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!----------------------------------------------------------------------------
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!
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! This routine multiply int4 by the identity and the Pauli
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! matrices, rotate it as appropriate for the spin-orbit case
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! and saves it in int4_nc.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, 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
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USE spin_orb, ONLY : fcoef, domag
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USE phus, ONLY : int4_nc
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!
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IMPLICIT NONE
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INTEGER :: na
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COMPLEX(DP) :: int4(nhm*(nhm+1)/2,3,3,nat,nspin)
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!
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! ... local variables
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!
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INTEGER :: ih, jh, lh, kh, ipol, jpol, np, is1, is2, ijs
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INTEGER, ALLOCATABLE :: ijh_save(:,:)
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COMPLEX(DP) :: fac
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INTEGER :: find_ijh, ijh_l
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LOGICAL :: same_lj
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ALLOCATE(ijh_save(nhm,nhm))
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np=ityp(na)
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DO ih=1,nh(np)
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DO jh=1,nh(np)
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ijh_save(ih,jh)=find_ijh(ih,jh,nh(np))
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END DO
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END DO
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DO ih = 1, nh(np)
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DO kh = 1, nh(np)
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IF (same_lj(kh,ih,np)) THEN
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DO jh = 1, nh(np)
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DO lh= 1, nh(np)
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IF (same_lj(lh,jh,np)) THEN
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ijh_l=ijh_save(kh,lh)
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DO ipol=1,3
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DO jpol=1,3
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ijs=0
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DO is1=1,npol
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DO is2=1,npol
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ijs=ijs+1
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int4_nc(ih,jh,ipol,jpol,na,ijs)= &
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int4_nc(ih,jh,ipol,jpol,na,ijs) + &
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int4(ijh_l,ipol,jpol,na,1) * &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)+&
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np))
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IF (domag) THEN
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int4_nc(ih,jh,ipol,jpol,na,ijs)= &
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int4_nc(ih,jh,ipol,jpol,na,ijs) + &
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int4(ijh_l,ipol,jpol,na,2)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)+&
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+&
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(0.D0,-1.D0) * int4(ijh_l,ipol,jpol,na,3) * &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)-&
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+&
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int4(ijh_l,ipol,jpol,na,4)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)- &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np))
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END IF
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END DO
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END DO
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END DO
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END DO
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END IF
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END DO
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END DO
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END IF
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END DO
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END DO
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DEALLOCATE(ijh_save)
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!
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RETURN
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END SUBROUTINE transform_int4_so
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!----------------------------------------------------------------------------
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SUBROUTINE transform_int5_so(int5,nb)
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!----------------------------------------------------------------------------
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!
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! This routine rotates int5 as appropriate for the spin-orbit case
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! and saves it in int5_so.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp
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USE uspp_param, ONLY : nh, nhm
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USE noncollin_module, ONLY : npol
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USE spin_orb, ONLY : fcoef
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USE phus, ONLY : int5_so
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!
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IMPLICIT NONE
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INTEGER :: nb
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COMPLEX(DP) :: int5(nhm*(nhm+1)/2,3,3,nat,nat)
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!
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! ... local variables
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!
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INTEGER :: ih, jh, lh, kh, ijs, np, is1, is2, na, ipol, jpol
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INTEGER, ALLOCATABLE :: ijh_save(:,:)
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INTEGER :: find_ijh, ijh_l
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LOGICAL :: same_lj
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ALLOCATE(ijh_save(nhm,nhm))
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np=ityp(nb)
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DO ih=1,nh(np)
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DO jh=1,nh(np)
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ijh_save(ih,jh)=find_ijh(ih,jh,nh(np))
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END DO
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END DO
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DO ih = 1, nh(np)
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DO kh = 1, nh(np)
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IF (same_lj(kh,ih,np)) THEN
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DO jh = 1, nh(np)
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DO lh= 1, nh(np)
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IF (same_lj(lh,jh,np)) THEN
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ijh_l=ijh_save(kh,lh)
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DO na=1,nat
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DO ipol=1,3
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DO jpol=1,3
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ijs=0
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DO is1=1,npol
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DO is2=1,npol
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ijs=ijs+1
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int5_so(ih,jh,ipol,jpol,na,nb,ijs)= &
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int5_so(ih,jh,ipol,jpol,na,nb,ijs)+ &
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int5(ijh_l,ipol,jpol,na,nb)* &
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(fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + &
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fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) )
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END DO
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END DO
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END DO
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END DO
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END DO
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END IF
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END DO
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END DO
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END IF
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END DO
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END DO
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DEALLOCATE(ijh_save)
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!
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RETURN
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END SUBROUTINE transform_int5_so
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