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ions_positions.f90
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!
! Copyright (C) 2002-2012 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 .
!
!------------------------------------------------------------------------------!
MODULE ions_positions
!------------------------------------------------------------------------------!
!
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
! ... Atomic positions arrays used in the cp codes during the dynamics
!
REAL(DP), TARGET, ALLOCATABLE :: tau0(:,:), taum(:,:), taup(:,:)
REAL(DP), TARGET, ALLOCATABLE :: taus(:,:), tausm(:,:), tausp(:,:)
REAL(DP), TARGET, ALLOCATABLE :: vels(:,:), velsm(:,:), velsp(:,:)
REAL(DP), TARGET, ALLOCATABLE :: fion(:,:), fionm(:,:), fionp(:,:)
!INTEGER, TARGET, ALLOCATABLE :: ityp(:), mobil(:,:)
!
CONTAINS
!
! ... meaning of some variables appearing in the following subs.
!
! nsp number of atomic species
! nax maximum number of atoms per specie
! nat total number of atoms
! na(:) number of atoms per specie
! pmass(:) mass (converted to a.u.) of ions
!
!
SUBROUTINE allocate_ions_positions( nsp, nat )
INTEGER, INTENT(IN) :: nsp, nat
!
IF( ALLOCATED( tau0 ) ) DEALLOCATE( tau0 )
IF( ALLOCATED( taum ) ) DEALLOCATE( taum )
IF( ALLOCATED( taup ) ) DEALLOCATE( taup )
IF( ALLOCATED( taus ) ) DEALLOCATE( taus )
IF( ALLOCATED( tausm ) ) DEALLOCATE( tausm )
IF( ALLOCATED( tausp ) ) DEALLOCATE( tausp )
IF( ALLOCATED( vels ) ) DEALLOCATE( vels )
IF( ALLOCATED( velsm ) ) DEALLOCATE( velsm )
IF( ALLOCATED( velsp ) ) DEALLOCATE( velsp )
IF( ALLOCATED( fion ) ) DEALLOCATE( fion )
IF( ALLOCATED( fionm ) ) DEALLOCATE( fionm )
IF( ALLOCATED( fionp ) ) DEALLOCATE( fionp )
!IF( ALLOCATED( ityp ) ) DEALLOCATE( ityp )
!IF( ALLOCATED( mobil ) ) DEALLOCATE( mobil )
!
ALLOCATE( tau0( 3, nat ) )
ALLOCATE( taum( 3, nat ) )
ALLOCATE( taup( 3, nat ) )
ALLOCATE( taus( 3, nat ) )
ALLOCATE( tausm( 3, nat ) )
ALLOCATE( tausp( 3, nat ) )
ALLOCATE( vels( 3, nat ) )
ALLOCATE( velsm( 3, nat ) )
ALLOCATE( velsp( 3, nat ) )
ALLOCATE( fion( 3, nat ) )
ALLOCATE( fionm( 3, nat ) )
ALLOCATE( fionp( 3, nat ) )
!ALLOCATE( ityp( nat ) )
!ALLOCATE( mobil( 3, nat ) )
!
RETURN
END SUBROUTINE allocate_ions_positions
!--------------------------------------------------------------------------
SUBROUTINE deallocate_ions_positions( )
IF( ALLOCATED( tau0 ) ) DEALLOCATE( tau0 )
IF( ALLOCATED( taum ) ) DEALLOCATE( taum )
IF( ALLOCATED( taup ) ) DEALLOCATE( taup )
IF( ALLOCATED( taus ) ) DEALLOCATE( taus )
IF( ALLOCATED( tausm ) ) DEALLOCATE( tausm )
IF( ALLOCATED( tausp ) ) DEALLOCATE( tausp )
IF( ALLOCATED( vels ) ) DEALLOCATE( vels )
IF( ALLOCATED( velsm ) ) DEALLOCATE( velsm )
IF( ALLOCATED( velsp ) ) DEALLOCATE( velsp )
IF( ALLOCATED( fion ) ) DEALLOCATE( fion )
IF( ALLOCATED( fionm ) ) DEALLOCATE( fionm )
IF( ALLOCATED( fionp ) ) DEALLOCATE( fionp )
!IF( ALLOCATED( ityp ) ) DEALLOCATE( ityp )
!IF( ALLOCATED( mobil ) ) DEALLOCATE( mobil )
RETURN
END SUBROUTINE deallocate_ions_positions
!--------------------------------------------------------------------------
SUBROUTINE ions_hmove( taus, tausm, iforce, pmass, fion, ainv, delt, na, nsp )
!--------------------------------------------------------------------------
!
REAL(DP), INTENT(IN) :: tausm(:,:), pmass(:), fion(:,:)
INTEGER, INTENT(IN) :: iforce(:,:)
REAL(DP), INTENT(IN) :: ainv(3,3), delt
REAL(DP), INTENT(OUT) :: taus(:,:)
INTEGER, INTENT(IN) :: na(:), nsp
INTEGER :: is, ia, i, isa
REAL(DP) :: dt2by2, fac, fions(3)
!
!
dt2by2 = 0.5D0 * delt * delt
!
isa = 0
!
DO is = 1, nsp
!
fac = dt2by2 / pmass(is)
!
DO ia = 1, na(is)
!
isa = isa + 1
!
DO i = 1, 3
!
fions(i) = fion(1,isa) * ainv(i,1) + &
fion(2,isa) * ainv(i,2) + &
fion(3,isa) * ainv(i,3)
!
END DO
!
taus(:,isa) = tausm(:,isa) + iforce(:,isa) * fac * fions(:)
!
END DO
END DO
!
RETURN
!
END SUBROUTINE ions_hmove
!
!--------------------------------------------------------------------------
SUBROUTINE ions_move( tausp, taus, tausm, iforce, pmass, fion, ainv, &
delt, na, nsp, fricp, hgamma, vels, tsdp, tnosep, &
fionm, vnhp, velsp, velsm, nhpcl, nhpdim, atm2nhp )
!--------------------------------------------------------------------------
!
IMPLICIT NONE
!
REAL(DP), INTENT(IN) :: taus(:,:), tausm(:,:), pmass(:), fion(:,:)
INTEGER, INTENT(IN) :: iforce(:,:)
REAL(DP), INTENT(IN) :: ainv(3,3), delt
REAL(DP), INTENT(OUT) :: tausp(:,:)
INTEGER, INTENT(IN) :: na(:), nsp, nhpcl, nhpdim, atm2nhp(:)
REAL(DP), INTENT(IN) :: fricp, hgamma(3,3), vels(:,:)
LOGICAL, INTENT(IN) :: tsdp, tnosep
REAL(DP), INTENT(INOUT) :: fionm(:,:)
REAL(DP), INTENT(IN) :: vnhp(nhpcl,nhpdim)
REAL(DP), INTENT(OUT) :: velsp(:,:)
REAL(DP), INTENT(IN) :: velsm(:,:)
INTEGER :: is, ia, i, isa
REAL(DP) :: dt2by2, fac, dt2, twodel
REAL(DP) :: verl1, verl2, verl3
REAL(DP) :: ftmp(3)
!
!
dt2by2 = 0.5D0 * delt * delt
dt2 = delt * delt
twodel = 2.D0 * delt
!
verl1 = 2.D0 / ( 1.D0 + fricp )
verl2 = 1.D0 - verl1
verl3 = dt2 / ( 1.D0 + fricp )
!
IF ( tsdp ) THEN
!
isa = 0
!
DO is = 1, nsp
!
DO ia = 1, na(is)
!
isa = isa + 1
!
DO i = 1, 3
!
tausp(i,isa) = taus(i,isa) - pmass(is) * &
( hgamma(i,1) * vels(1,isa) + &
hgamma(i,2) * vels(2,isa) + &
hgamma(i,3) * vels(3,isa) ) + &
iforce(i,isa) * dt2 / pmass(is) * &
( fion(1,isa) * ainv(i,1) + &
fion(2,isa) * ainv(i,2) + &
fion(3,isa) * ainv(i,3) )
!
END DO
!
END DO
!
END DO
!
ELSE IF ( tnosep ) THEN
!
isa = 0
!
DO is = 1, nsp
!
DO ia = 1, na(is)
!
isa = isa + 1
!
DO i = 1, 3
!
fionm(i,isa) = ainv(i,1) * fion(1,isa) + &
ainv(i,2) * fion(2,isa) + &
ainv(i,3) * fion(3,isa) - &
vnhp(1,atm2nhp(isa)) * vels(i,isa) * pmass(is) - &
pmass(is) * ( hgamma(i,1) * vels(1,isa) + &
hgamma(i,2) * vels(2,isa) + &
hgamma(i,3) * vels(3,isa) )
!
END DO
!
tausp(:,isa) = 2.D0 * taus(:,isa) - tausm(:,isa) + &
dt2 * iforce(:,isa) * fionm(:,isa) / pmass(is)
!
velsp(:,isa) = velsm(:,isa) + twodel * fionm(:,isa) / pmass(is)
!
END DO
!
END DO
!
ELSE
!
isa = 0
!
DO is = 1, nsp
!
DO ia = 1, na(is)
!
isa = isa + 1
!
DO i = 1, 3
!
tausp(i,isa) = verl1 * taus(i,isa) + verl2 * tausm(i,isa) + &
verl3 / pmass(is) * iforce(i,isa) * &
( ainv(i,1) * fion(1,isa) + &
ainv(i,2) * fion(2,isa) + &
ainv(i,3) * fion(3,isa) ) - &
verl3 * iforce(i,isa) * &
( hgamma(i,1) * vels(1,isa) + &
hgamma(i,2) * vels(2,isa) + &
hgamma(i,3) * vels(3,isa) )
!
velsp(i,isa) = velsm(i,isa) - 4.D0 * fricp * vels(i,isa) + &
twodel / pmass(is) * iforce(i,isa) * &
( ainv(i,1) * fion(1,isa) + &
ainv(i,2) * fion(2,isa) + &
ainv(i,3) * fion(3,isa) ) - &
twodel * iforce(i,isa) * &
( hgamma(i,1) * vels(1,isa) + &
hgamma(i,2) * vels(2,isa) + &
hgamma(i,3) * vels(3,isa) )
!
END DO
!
END DO
!
END DO
!
END IF
!
RETURN
!
END SUBROUTINE ions_move
!
!
SUBROUTINE set_velocities( tausm, taus0, vels, iforce, nat, delt)
USE kinds, ONLY : DP
IMPLICIT NONE
INTEGER, INTENT(IN) :: nat
REAL(DP) :: tausm( 3, nat ), taus0( 3, nat )
REAL(DP), INTENT(IN) :: delt
REAL(DP), INTENT(IN) :: vels( 3, nat )
INTEGER, INTENT(IN) :: iforce( 3, nat )
INTEGER :: i, ia
DO ia = 1, nat
tausm( :, ia ) = taus0( :, ia )
DO i = 1, 3
IF( iforce( i, ia ) > 0 ) THEN
taus0( i, ia ) = taus0( i, ia ) + vels( i, ia ) * delt
END IF
ENDDO
END DO
RETURN
END SUBROUTINE set_velocities
!
!------------------------------------------------------------------------------!
END MODULE ions_positions
!------------------------------------------------------------------------------!