quantum-espresso/PW/forces.f90

!
! Copyright (C) 2001-2003 PWSCF 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 .
!
#include "f_defs.h"
!
!----------------------------------------------------------------------
SUBROUTINE forces()
  !----------------------------------------------------------------------
  !
  !    This routine is a driver routine which computes the forces
  !    acting on the atoms. The complete expression of the forces
  !    contains four parts which are computed by different routines:
  !    a)   force_lc,   local contribution to the forces
  !    b)   force_cc,   contribution due to NLCC
  !    c)   force_ew,   contribution due to the electrostatic ewald term
  !    d)   force_us ,  contribution due to the non-local potential
  !    e)   force_corr  correction term for incomplete self-consistency
  !
  !
  USE kinds,      ONLY : DP
  USE io_global,  ONLY : stdout
  USE cell_base,  ONLY : at, bg, alat, omega  
  USE ions_base,  ONLY : nat, ntyp => nsp, ityp, tau, zv
  USE gvect,      ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
                         ngl, nl, igtongl, g, gg, gcutm
  USE lsda_mod,   ONLY : nspin
  USE symme,      ONLY : s, nsym, irt
  USE vlocal,     ONLY : strf, vloc
  USE wvfct,      ONLY : gamma_only
  USE force_mod,  ONLY : force, lforce
  USE scf,        ONLY : rho
  USE ions_base,  ONLY : if_pos
  USE ldaU,       ONLY : lda_plus_u
  USE extfield,   ONLY : tefield, forcefield
  !
  IMPLICIT NONE
  !
  REAL(KIND=DP), ALLOCATABLE :: forcenl (:,:), &
                                forcelc (:,:), &
                                forcecc (:,:), &
                                forceion (:,:), &
                                forcescc (:,:), &
                                forceh(:,:)
  !
  ! nonlocal, local, core-correction, ewald, and scf correction terms
  REAL(KIND=DP) :: sum, sumscf
  !
  INTEGER :: ipol, na
  ! counter on polarization
  ! counter on atoms
  !
  !
  CALL start_clock( 'forces' )
  !
  ALLOCATE( forcenl(3,nat), forcelc(3,nat), forcecc(3,nat), forceh(3,nat), &
            forceion(3,nat), forcescc(3,nat) )
  !    
  forcescc(:,:) = 0.D0
  forceh(:,:)   = 0.D0
  !
  WRITE( stdout, '(/,5x,"Forces acting on atoms (Ry/au):", / )')
  !
  ! ... The  nonlocal contribution is computed here
  !
  CALL force_us( forcenl )
  !
  ! ... The local contribution
  !
  CALL force_lc( nat, tau, ityp, alat, omega, ngm, ngl, igtongl, &
                 nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, g, rho, nl, nspin, &
                 gstart, gamma_only, vloc, forcelc )
  !
  ! ... The NLCC contribution
  !
  CALL force_cc( forcecc )
  !
  ! ... The Hubbard contribution
  !
  IF ( lda_plus_u ) CALL force_hub( forceh )
  !
  ! ... The ionic contribution is computed here
  !
  CALL force_ew( alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
                 gg, ngm, gstart, gamma_only, gcutm, strf, forceion )
  !
  ! ... The SCF contribution
  !
  CALL force_corr( forcescc )
  !
  ! ... here we sum all the contributions and compute the total force acting
  ! ... on the crstal
  !
  DO ipol = 1, 3
     sum = 0.D0
     DO na = 1, nat
        force(ipol,na) = forcenl(ipol,na)  + &
                         forceion(ipol,na) + &
                         forcelc(ipol,na)  + &
                         forcecc(ipol,na)  + &
                         forceh(ipol,na)   + &
                         forcescc(ipol,na) 
        IF ( tefield ) force(ipol,na) = force(ipol,na) + forcefield(ipol,na)
        sum = sum + force(ipol, na)
     END DO
     ! WRITE( stdout,*) 'sum = ', sum
     !
     ! ... impose total force = 0
     !
     DO na = 1, nat
        force(ipol,na) = force(ipol,na) - sum / nat
     END DO
  END DO
  !
  ! ... resymmetrize (should not be needed, but ...)
  !
  IF ( nsym >= 1 ) THEN
     DO na = 1, nat
        CALL trnvect( force(1,na), at, bg, - 1 )
     END DO
     CALL symvect( nat, force, nsym, s, irt )
     DO na = 1, nat
        CALL trnvect( force(1,na), at, bg, 1 )
     END DO
  END IF
  !
  ! ... write on output the forces
  !
  DO na = 1, nat
     WRITE( stdout, 9035) na, ityp(na), ( force(ipol,na), ipol = 1, 3 )
  END DO
  !
  ! ... forces on fixed coordinates are set to zero ( C.S. 15/10/2003 )
  !
  force    = force    * REAL( if_pos )
  forcescc = forcescc * REAL( if_pos )
  !
#ifdef DEBUG
  WRITE( stdout, '(5x,"The SCF correction term to forces")')
  DO na = 1, nat
     WRITE( stdout, 9035) na, ityp(na), ( forcescc(ipol,na), ipol = 1, 3 )
  END DO
  WRITE( stdout, '(5x,"The Hubbard contribution to forces")')
  DO na = 1, nat
     WRITE( stdout, 9035) na, ityp(na), ( forceh(ipol,na), ipol = 1, 3 )
  END DO
#endif
  !
  sum    = 0.D0
  sumscf = 0.D0
  !
  DO na = 1, nat
     DO ipol = 1, 3
        sum = sum + force(ipol,na)**2
        sumscf = sumscf + forcescc(ipol,na)**2
     END DO
  END DO
  !
  WRITE( stdout, '(/5x,"Total force = ",F12.6,5X, &
              &  "Total SCF correction = ",F12.6)') SQRT( sum ), SQRT( sumscf )
  !
  DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
  !
  lforce = .TRUE.
  !
  CALL stop_clock( 'forces' )
  !
  RETURN
  !
9035 FORMAT(5X,'atom ',I3,' type ',I2,'   force = ',3F14.8)
  !
END SUBROUTINE forces