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fix indentation (N. Nemec) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6908 c92efa57-630b-4861-b058-cf58834340f0
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nn245 2010-07-15 14:39:03 +00:00
parent 12c6c13250
commit fe062e73c4
1 changed files with 287 additions and 287 deletions
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574
PW/dynamics_module.f90
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@ -16,52 +16,52 @@
!
!----------------------------------------------------------------------------
MODULE dynamics_module
!----------------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE ions_base, ONLY : amass
USE io_global, ONLY : stdout
USE io_files, ONLY : prefix, tmp_dir
USE constants, ONLY : tpi, fpi
USE constants, ONLY : amconv, ry_to_kelvin, au_ps, bohr_radius_cm, uakbar
USE constants, ONLY : eps8
USE control_flags, ONLY : tolp
!
USE basic_algebra_routines
!
IMPLICIT NONE
!
SAVE
!
REAL(DP) :: &
dt, &! time step
temperature, &! starting temperature
virial, &! virial (used for the pressure)
delta_t ! parameter used in thermalization
INTEGER :: &
nraise, &! parameter used in thermalization
ndof ! the number of degrees of freedom
LOGICAL :: &
vel_defined, &! if true, vel is used rather than tau_old to do the next step
control_temp, &! if true a thermostat is used to control the temperature
refold_pos ! if true the positions are refolded into the supercell
CHARACTER(len=10) &
thermostat ! the thermostat used to control the temperature
!
REAL(DP), ALLOCATABLE :: tau_old(:,:), tau_new(:,:), tau_ref(:,:)
REAL(DP), ALLOCATABLE :: vel(:,:), acc(:,:), chi(:,:)
REAL(DP), ALLOCATABLE :: mass(:)
REAL(DP), ALLOCATABLE :: diff_coeff(:)
REAL(DP), ALLOCATABLE :: radial_distr(:,:)
!
INTEGER, PARAMETER :: hist_len = 1000
!
CONTAINS
!
! ... public methods
!
!------------------------------------------------------------------------
SUBROUTINE allocate_dyn_vars()
!----------------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE ions_base, ONLY : amass
USE io_global, ONLY : stdout
USE io_files, ONLY : prefix, tmp_dir
USE constants, ONLY : tpi, fpi
USE constants, ONLY : amconv, ry_to_kelvin, au_ps, bohr_radius_cm, uakbar
USE constants, ONLY : eps8
USE control_flags, ONLY : tolp
!
USE basic_algebra_routines
!
IMPLICIT NONE
!
SAVE
!
REAL(DP) :: &
dt, &! time step
temperature, &! starting temperature
virial, &! virial (used for the pressure)
delta_t ! parameter used in thermalization
INTEGER :: &
nraise, &! parameter used in thermalization
ndof ! the number of degrees of freedom
LOGICAL :: &
vel_defined, &! if true, vel is used rather than tau_old to do the next step
control_temp, &! if true a thermostat is used to control the temperature
refold_pos ! if true the positions are refolded into the supercell
CHARACTER(len=10) &
thermostat ! the thermostat used to control the temperature
!
REAL(DP), ALLOCATABLE :: tau_old(:,:), tau_new(:,:), tau_ref(:,:)
REAL(DP), ALLOCATABLE :: vel(:,:), acc(:,:), chi(:,:)
REAL(DP), ALLOCATABLE :: mass(:)
REAL(DP), ALLOCATABLE :: diff_coeff(:)
REAL(DP), ALLOCATABLE :: radial_distr(:,:)
!
INTEGER, PARAMETER :: hist_len = 1000
!
CONTAINS
!
! ... public methods
!
!------------------------------------------------------------------------
SUBROUTINE allocate_dyn_vars()
!------------------------------------------------------------------------
!
USE ions_base, ONLY : nat
@ -81,10 +81,10 @@ MODULE dynamics_module
IF ( .not.allocated( radial_distr ) ) &
ALLOCATE( radial_distr( hist_len , nat ) )
!
END SUBROUTINE allocate_dyn_vars
!
!------------------------------------------------------------------------
SUBROUTINE deallocate_dyn_vars()
END SUBROUTINE allocate_dyn_vars
!
!------------------------------------------------------------------------
SUBROUTINE deallocate_dyn_vars()
!------------------------------------------------------------------------
!
IF ( allocated( mass ) ) DEALLOCATE( mass )
@ -97,10 +97,10 @@ MODULE dynamics_module
IF ( allocated( diff_coeff ) ) DEALLOCATE( diff_coeff )
IF ( allocated( radial_distr ) ) DEALLOCATE( radial_distr )
!
END SUBROUTINE deallocate_dyn_vars
END SUBROUTINE deallocate_dyn_vars
!
!------------------------------------------------------------------------
SUBROUTINE verlet()
SUBROUTINE verlet()
!------------------------------------------------------------------------
!
! ... This routine performs one step of molecular dynamics evolution
@ -399,210 +399,210 @@ MODULE dynamics_module
!
CALL compute_averages( istep )
!
CONTAINS
!
!--------------------------------------------------------------------
SUBROUTINE md_init()
!--------------------------------------------------------------------
!
IMPLICIT NONE
!
istep = 0
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Molecular Dynamics Calculation")' )
!
! ... atoms are refold in the central box if required
!
IF ( refold_pos ) CALL refold_tau()
!
! ... reference positions
!
tau_ref(:,:) = tau(:,:)
!
IF ( control_temp ) THEN
!
WRITE( stdout, &
'(/,5X,"Starting temperature",T27," = ",F8.2," K")' ) &
temperature
!
SELECT CASE( trim( thermostat ) )
!
CASE( 'andersen', 'Andersen' )
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"temperature is ", &
CONTAINS
!
!--------------------------------------------------------------------
SUBROUTINE md_init()
!--------------------------------------------------------------------
!
IMPLICIT NONE
!
istep = 0
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Molecular Dynamics Calculation")' )
!
! ... atoms are refold in the central box if required
!
IF ( refold_pos ) CALL refold_tau()
!
! ... reference positions
!
tau_ref(:,:) = tau(:,:)
!
IF ( control_temp ) THEN
!
WRITE( stdout, &
'(/,5X,"Starting temperature",T27," = ",F8.2," K")' ) &
temperature
!
SELECT CASE( trim( thermostat ) )
!
CASE( 'andersen', 'Andersen' )
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"temperature is ", &
& "controlled by Andersen thermostat"/)' )
!
CASE DEFAULT
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"temperature is controlled by ", &
!
CASE DEFAULT
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"temperature is controlled by ", &
& "velocity rescaling (",A,")"/)' )&
trim( thermostat )
!
END SELECT
!
ENDIF
!
DO na = 1, nsp
!
WRITE( UNIT = stdout, &
FMT = '(5X,"mass ",A2,T27," = ",F8.2)' ) atm(na), amass(na)
!
ENDDO
!
WRITE( UNIT = stdout, &
FMT = '(5X,"Time step",T27," = ",F8.2," a.u.,",F8.4, &
& " femto-seconds")' ) dt, dt*2.D+3*au_ps
!
! ... masses in rydberg atomic units
!
total_mass = 0.D0
!
DO na = 1, nat
!
mass(na) = amass( ityp(na) ) * amconv
!
total_mass = total_mass + mass(na)
!
ENDDO
!
IF ( control_temp ) THEN
!
! ... initial thermalization. N.B. tau is in units of alat
!
CALL start_therm()
vel_defined = .true.
!
temp_new = temperature
!
temp_av = 0.D0
!
ELSE
!
vel(:,:) = 0.0_DP
vel_defined = .true.
!
ENDIF
!
elapsed_time = 0.D0
!
END SUBROUTINE md_init
!
!--------------------------------------------------------------------
SUBROUTINE apply_thermostat()
!--------------------------------------------------------------------
!
USE random_numbers, ONLY : randy, gauss_dist
!
IMPLICIT NONE
!
REAL(DP) :: sigma, kt
!
IF(.not.vel_defined)THEN
!
END SELECT
!
ENDIF
!
DO na = 1, nsp
!
WRITE( UNIT = stdout, &
FMT = '(5X,"mass ",A2,T27," = ",F8.2)' ) atm(na), amass(na)
!
ENDDO
!
WRITE( UNIT = stdout, &
FMT = '(5X,"Time step",T27," = ",F8.2," a.u.,",F8.4, &
& " femto-seconds")' ) dt, dt*2.D+3*au_ps
!
! ... masses in rydberg atomic units
!
total_mass = 0.D0
!
DO na = 1, nat
!
mass(na) = amass( ityp(na) ) * amconv
!
total_mass = total_mass + mass(na)
!
ENDDO
!
IF ( control_temp ) THEN
!
! ... initial thermalization. N.B. tau is in units of alat
!
CALL start_therm()
vel_defined = .true.
!
temp_new = temperature
!
temp_av = 0.D0
!
ELSE
!
vel(:,:) = 0.0_DP
vel_defined = .true.
!
ENDIF
!
elapsed_time = 0.D0
!
END SUBROUTINE md_init
!
!--------------------------------------------------------------------
SUBROUTINE apply_thermostat()
!--------------------------------------------------------------------
!
USE random_numbers, ONLY : randy, gauss_dist
!
IMPLICIT NONE
!
REAL(DP) :: sigma, kt
!
IF(.not.vel_defined)THEN
vel(:,:) = (tau(:,:) - tau_old(:,:)) / dt
ENDIF
!
SELECT CASE( trim( thermostat ) )
CASE( 'rescaling' )
IF ( abs (temp_new-temperature) > tolp ) THEN
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Velocity rescaling: T (",F6.1,"K) ", &
& "out of range, reset to " ,F6.1)' ) &
temp_new, temperature
CALL thermalize( 0, temp_new, temperature )
!
ENDIF
CASE( 'rescale-v', 'rescale-V', 'rescale_v', 'rescale_V' )
IF ( mod( istep, nraise ) == 0 ) THEN
!
temp_av = temp_av / dble( nraise )
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Velocity rescaling: average T on ",i3, &
&" steps (",F6.1,"K) reset to ",F6.1)' ) &
nraise, temp_av, temperature
!
CALL thermalize( 0, temp_new, temperature )
!
temp_av = 0.D0
!
ENDIF
CASE( 'rescale-T', 'rescale-t', 'rescale_T', 'rescale_t' )
IF ( delta_t > 0 ) THEN
!
temperature = temp_new*delta_t
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Thermalization: T (",F6.1,"K) rescaled ",&
& "by a factor ",F6.3)' ) temp_new, delta_t
!
CALL thermalize( 0, temp_new, temperature )
!
ENDIF
CASE( 'reduce-T', 'reduce-t', 'reduce_T', 'reduce_t' )
IF ( mod( istep, nraise ) == 0 .and. delta_t < 0 ) THEN
!
temperature = temp_new + delta_t
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Thermalization: T (",F6.1,"K) reduced ",&
& "by ",F6.3)' ) temp_new, delta_t
!
CALL thermalize( 0, temp_new, temperature )
!
ENDIF
!
CASE( 'berendsen', 'Berendsen' )
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Soft velocity rescaling with tau=",i3, &
ENDIF
!
SELECT CASE( trim( thermostat ) )
CASE( 'rescaling' )
IF ( abs (temp_new-temperature) > tolp ) THEN
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Velocity rescaling: T (",F6.1,"K) ", &
& "out of range, reset to " ,F6.1)' ) &
temp_new, temperature
CALL thermalize( 0, temp_new, temperature )
!
ENDIF
CASE( 'rescale-v', 'rescale-V', 'rescale_v', 'rescale_V' )
IF ( mod( istep, nraise ) == 0 ) THEN
!
temp_av = temp_av / dble( nraise )
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Velocity rescaling: average T on ",i3, &
&" steps (",F6.1,"K) reset to ",F6.1)' ) &
nraise, temp_av, temperature
!
CALL thermalize( 0, temp_new, temperature )
!
temp_av = 0.D0
!
ENDIF
CASE( 'rescale-T', 'rescale-t', 'rescale_T', 'rescale_t' )
IF ( delta_t > 0 ) THEN
!
temperature = temp_new*delta_t
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Thermalization: T (",F6.1,"K) rescaled ",&
& "by a factor ",F6.3)' ) temp_new, delta_t
!
CALL thermalize( 0, temp_new, temperature )
!
ENDIF
CASE( 'reduce-T', 'reduce-t', 'reduce_T', 'reduce_t' )
IF ( mod( istep, nraise ) == 0 .and. delta_t < 0 ) THEN
!
temperature = temp_new + delta_t
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Thermalization: T (",F6.1,"K) reduced ",&
& "by ",F6.3)' ) temp_new, delta_t
!
CALL thermalize( 0, temp_new, temperature )
!
ENDIF
!
CASE( 'berendsen', 'Berendsen' )
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Soft velocity rescaling with tau=",i3, &
& "*time step: T_new = ",F6.1,"K ")' ) nraise,temp_new
!
CALL thermalize( nraise, temp_new, temperature )
!
CASE( 'andersen', 'Andersen' )
!
kt = temperature / ry_to_kelvin
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Andersen thermostat with acceptance rate ",&
& f6.3,": T_new = ",F6.1,"K ")' ) temp_new
!
CALL thermalize( nraise, temp_new, temperature )
!
DO na = 1, nat
!
IF ( randy() < 1.D0 / dble( nraise ) ) THEN
!
sigma = sqrt( kt / mass(na) )
!
! ... N.B. velocities must in a.u. units of alat and are zero
! ... for fixed ions
!
vel(:,na) = dble( if_pos(:,na) ) * &
gauss_dist( 0.D0, sigma, 3 ) / alat
!
ENDIF
!
ENDDO
!
END SELECT
!
! ... the old positions are updated to reflect the new velocities
!
IF(.not.vel_defined)THEN
!
CALL thermalize( nraise, temp_new, temperature )
!
CASE( 'andersen', 'Andersen' )
!
kt = temperature / ry_to_kelvin
!
WRITE( UNIT = stdout, &
FMT = '(/,5X,"Andersen thermostat with acceptance rate ",&
& f6.3,": T_new = ",F6.1,"K ")' ) temp_new
!
CALL thermalize( nraise, temp_new, temperature )
!
DO na = 1, nat
!
IF ( randy() < 1.D0 / dble( nraise ) ) THEN
!
sigma = sqrt( kt / mass(na) )
!
! ... N.B. velocities must in a.u. units of alat and are zero
! ... for fixed ions
!
vel(:,na) = dble( if_pos(:,na) ) * &
gauss_dist( 0.D0, sigma, 3 ) / alat
!
ENDIF
!
ENDDO
!
END SELECT
!
! ... the old positions are updated to reflect the new velocities
!
IF(.not.vel_defined)THEN
tau_old(:,:) = tau(:,:) - vel(:,:) * dt
ENDIF
!
END SUBROUTINE apply_thermostat
!
END SUBROUTINE verlet
!
!------------------------------------------------------------------------
SUBROUTINE proj_verlet()
ENDIF
!
END SUBROUTINE apply_thermostat
!
END SUBROUTINE verlet
!
!------------------------------------------------------------------------
SUBROUTINE proj_verlet()
!------------------------------------------------------------------------
!
! ... This routine performs one step of structural relaxation using
@ -677,13 +677,13 @@ MODULE dynamics_module
DO na = 1, nat
!
WRITE( stdout, &
'(5X,"atom ",I3," type ",I2,3X,"force = ",3F14.8)' ) &
na, ityp(na), force(:,na)
'(5X,"atom ",I3," type ",I2,3X,"force = ",3F14.8)' ) &
na, ityp(na), force(:,na)
!
ENDDO
!
WRITE( stdout, &
'(/5X,"Total force = ",F12.6)') dnrm2( 3*nat, force, 1 )
'(/5X,"Total force = ",F12.6)') dnrm2( 3*nat, force, 1 )
!
#endif
!
@ -797,10 +797,10 @@ MODULE dynamics_module
!
DEALLOCATE( step )
!
END SUBROUTINE proj_verlet
!
!------------------------------------------------------------------------
SUBROUTINE langevin_md()
END SUBROUTINE proj_verlet
!
!------------------------------------------------------------------------
SUBROUTINE langevin_md()
!------------------------------------------------------------------------
!
! ...
@ -969,10 +969,10 @@ MODULE dynamics_module
!
#endif
!
END SUBROUTINE langevin_md
!
!-----------------------------------------------------------------------
SUBROUTINE refold_tau()
END SUBROUTINE langevin_md
!
!-----------------------------------------------------------------------
SUBROUTINE refold_tau()
!-----------------------------------------------------------------------
!
USE ions_base, ONLY : nat, tau
@ -990,10 +990,10 @@ MODULE dynamics_module
!
ENDDO
!
END SUBROUTINE refold_tau
!
!-----------------------------------------------------------------------
SUBROUTINE compute_averages( istep )
END SUBROUTINE refold_tau
!
!-----------------------------------------------------------------------
SUBROUTINE compute_averages( istep )
!-----------------------------------------------------------------------
!
USE ions_base, ONLY : nat, tau, fixatom
@ -1072,10 +1072,10 @@ MODULE dynamics_module
!
ENDDO
!
END SUBROUTINE compute_averages
!
!-----------------------------------------------------------------------
SUBROUTINE print_averages()
END SUBROUTINE compute_averages
!
!-----------------------------------------------------------------------
SUBROUTINE print_averages()
!-----------------------------------------------------------------------
!
USE control_flags, ONLY : nstep
@ -1131,10 +1131,10 @@ MODULE dynamics_module
!
CLOSE( UNIT = 4 )
!
END SUBROUTINE print_averages
!
!-----------------------------------------------------------------------
SUBROUTINE force_precond( istep, force, etotold )
END SUBROUTINE print_averages
!
!-----------------------------------------------------------------------
SUBROUTINE force_precond( istep, force, etotold )
!-----------------------------------------------------------------------
!
! ... this routine computes an estimate of H^-1 by using the BFGS
@ -1267,10 +1267,10 @@ MODULE dynamics_module
!
#endif
!
END SUBROUTINE force_precond
!
!-----------------------------------------------------------------------
SUBROUTINE project_velocity()
END SUBROUTINE force_precond
!
!-----------------------------------------------------------------------
SUBROUTINE project_velocity()
!-----------------------------------------------------------------------
!
! ... quick-min algorithm
@ -1303,10 +1303,10 @@ MODULE dynamics_module
!
DEALLOCATE( acc_versor )
!
END SUBROUTINE project_velocity
!
!-----------------------------------------------------------------------
SUBROUTINE start_therm()
END SUBROUTINE project_velocity
!
!-----------------------------------------------------------------------
SUBROUTINE start_therm()
!-----------------------------------------------------------------------
!
! ... Starting thermalization of the system
@ -1412,10 +1412,10 @@ MODULE dynamics_module
!
CALL thermalize( 0, system_temp, temperature )
!
END SUBROUTINE start_therm
!
!-----------------------------------------------------------------------
SUBROUTINE thermalize( nraise, system_temp, required_temp )
END SUBROUTINE start_therm
!
!-----------------------------------------------------------------------
SUBROUTINE thermalize( nraise, system_temp, required_temp )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
@ -1460,6 +1460,6 @@ MODULE dynamics_module
!
vel(:,:) = vel(:,:) * aux
!
END SUBROUTINE thermalize
!
END SUBROUTINE thermalize
!
END MODULE dynamics_module