1! 2! Copyright (C) 2010 Quantum ESPRESSO group 3! This file is distributed under the terms of the 4! GNU General Public License. See the file `License' 5! in the root directory of the present distribution, 6! or http://www.gnu.org/copyleft/gpl.txt . 7! 8! 9SUBROUTINE add_paw_to_deeq( deeq ) 10 ! 11 !! Add paw contributions to the integral of the perturbed potential 12 !! with the Q function (computed in paw_potential). 13 ! 14 USE kinds, ONLY : DP 15 USE ions_base, ONLY : nat, ntyp => nsp, ityp 16 USE uspp_param, ONLY : upf, nh, nhm 17 USE paw_variables, ONLY : okpaw, ddd_paw 18 USE lsda_mod, ONLY : nspin 19 ! 20 IMPLICIT NONE 21 ! 22 REAL(KIND=DP), INTENT(INOUT) :: deeq( nhm, nhm, nat, nspin ) 23 !! integral of the perturbed potential 24 ! 25 ! ... local variables 26 ! 27 INTEGER :: na, nt, ih, jh, ijh 28 ! 29 IF (okpaw) THEN 30 DO na=1,nat 31 nt = ityp(na) 32 IF (.not.upf(nt)%tpawp) CYCLE 33 ijh=0 34 DO ih=1,nh(nt) 35 DO jh=ih,nh(nt) 36 ijh=ijh+1 37 deeq(ih,jh,na,1:nspin) = deeq(ih,jh,na,1:nspin) + & 38 ddd_paw(ijh,na,1:nspin) 39 deeq(jh,ih,na,1:nspin) = deeq(ih,jh,na,1:nspin) 40 ENDDO 41 ENDDO 42 ENDDO 43 ENDIF 44 ! 45 RETURN 46 ! 47END SUBROUTINE add_paw_to_deeq 48