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m_sampler.f90
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m_sampler.f90
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!----------------------------------------------------------------------
! MELQUIADES: Metropolis Monte Carlo Program
!----------------------------------------------------------------------
!bop
!
! !Module: m_sampler
!
! !Description: This module contains a routine for writting output values.
!\\
!\\
! !Interface:
!
module m_sampler
!
! !Uses:
use m_kind
use m_simtype
use m_boxtype
use m_zeros
use m_constants
use m_configuration
!
! !Public member functions:
!
private
public :: r_samples
!
! !Revision history:
! 08Aug 2015 Asdrubal Lozada
!
!eop
!----------------------------------------------------------------------
contains
!
!bop
!
! !Iroutine: r_samples
!
! !Description: This routine saves some values temporarily.
!\\
!\\
! !Interface:
subroutine r_samples( iunit, i, iter, engconf, virconf, enp, rhos, press, apv, t, y )
!
implicit none
!
! !Input parameters:
type(simulation), intent(inout) :: y
type(temporary), intent(inout) :: t
integer, intent(in) :: iunit
integer, intent(in) :: i
!
! !Output parameters:
real(rkind), intent(inout) :: engconf
real(rkind), intent(inout) :: virconf
real(rkind), intent(out) :: enp, press, rhos
real(rkind), intent(in) :: apv
!
! !Local variables
integer :: kfreq ! Frequency to sampling correlation
integer, intent(inout) :: iter
integer :: store
!
! !Revision history:
! 08Aug 2015 Asdrubal Lozada
!
!eop
!----------------------------------------------------------------------
if( y%m_mxmol /=0 ) then
enp = (engconf) / real(y%m_mxmol, rkind) ! Energy per molecule
press = y%m_dens * y%m_temper + virconf/y%m_vol ! Pressure
rhos = y%m_weight * y%m_voli * d_con
!-----------------------
! Accumulative volume
t%m_avol = t%m_avol + y%m_vol
t%m_avos = t%m_avos + y%m_vol * y%m_vol
! Accumulative energy per molecule
t%m_aeng = t%m_aeng + enp
t%m_aens = t%m_aens + enp * enp
! Accumulative total energy
t%m_aeto = t%m_aeto + engconf
t%m_aets = t%m_aets + engconf * engconf
! Accumulative enthalpy
t%m_aent = t%m_aent + engconf + apv
t%m_aehs = t%m_aehs + (engconf + apv) * (engconf + apv)
t%m_aalp = t%m_aalp + y%m_vol * ( engconf + apv )
! Accumulative density
t%m_arho = t%m_arho + y%m_dens
t%m_arhs = t%m_arhs + y%m_dens * y%m_dens
else
enp = 0.0_rkind
press = 0.0_rkind
end if
if( y%m_averag ) then
write(iunit,*) i, enp
end if
!!! if(.not.y%m_averag ) then
!-----------
! Define frequency to sampling
!!! if(y%m_nsteps > 5 .and. y%m_nsteps < 100 ) then
!!! kfreq = int(y%m_nsteps / 10 )
!!! elseif(y%m_nsteps > 100 ) then
!!! kfreq = int(y%m_nsteps / 2000)
!!! else
!!! kfreq = 5
!!! end if
!-----------
!!! if( mod(i,kfreq) == 0) then
!! if( i == y%m_nsteps) then
!!! iter = iter + 1
!!! store = (kfreq*int(i/kfreq))
!!! write(iunit,*) enp, store
!!! end if
!!! end if
end subroutine r_samples
end module m_sampler