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m_uplist.f90
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m_uplist.f90
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!---------------------------------------------------------------------
! MELQUIADES: Metropolis Monte Carlos Program
!---------------------------------------------------------------------
!bop
!
! !Module: m_uplist
!
! !Description: This module contains the routines needed for updating
!list of neighbors in box simulation.
!\\
!\\
! !Interface:
!
module m_uplist
!
! !Uses:
!
use m_kind
use m_simtype
use m_boxtype
use m_precells
!
! !Public member functions:
!
private
public :: r_update
public :: r_up2date
public :: r_up3date
!
! !Revision history:
! 08Aug 2015 Asdrubal Lozada
!
!eop
!----------------------------------------------------------------------
contains
!
!bop
!
! !Iroutine: r_update
!
! !Description: This routine updates the list of neighbors if cell index
!was changed.
!\\
!\\
! !Interface:
subroutine r_update( com_new, i_d, a, y, x )
!
implicit none
!
! !Input parameters:
type(simulation), intent(inout) :: y
type(box), pointer :: x
integer,intent(in) :: a
integer,intent(in) :: i_d
real(rkind), dimension(:),intent(in) :: com_new
!
! !Revision history:
! 08Aug 2015 Asdrubal Lozada
!
!eop
!----------------------------------------------------------------------
! Local variables
real(rkind), dimension(3) :: com_old
integer :: jold, jnew, i
if( a == 1 ) then
com_old(1) = x%m_cmass(1,i_d)
com_old(2) = x%m_cmass(2,i_d)
com_old(3) = x%m_cmass(3,i_d)
x%m_cmass(1,i_d) = com_new(1)
x%m_cmass(2,i_d) = com_new(2)
x%m_cmass(3,i_d) = com_new(3)
do i=1,x%m_ns(i_d)
x%m_site(1,i,i_d) = x%m_rot(1,i)
x%m_site(2,i,i_d) = x%m_rot(2,i)
x%m_site(3,i,i_d) = x%m_rot(3,i)
end do
jold = f_idcell(com_old,y,x)
jnew = f_idcell(com_new,y,x)
if( jnew /= jold ) then
call r_headinit(y,x)
call r_linkscell(y,x)
end if ! index cell
else
x%m_cmass(1,i_d) = x%m_rcom(1,i_d)
x%m_cmass(2,i_d) = x%m_rcom(2,i_d)
x%m_cmass(3,i_d) = x%m_rcom(3,i_d)
do i=1,x%m_ns(i_d)
x%m_site(1,i,i_d) = x%m_rsite(1,i)
x%m_site(2,i,i_d) = x%m_rsite(2,i)
x%m_site(3,i,i_d) = x%m_rsite(3,i)
end do
end if ! a
end subroutine r_update
subroutine r_up2date( com_new, i_d, a, y, x )
implicit none
type(simulation), intent(inout) :: y
type(box), pointer :: x
integer,intent(in) :: a
integer,intent(in) :: i_d
real(rkind), dimension(:),intent(in) :: com_new
! Local variables
real(rkind), dimension(3) :: com_old
integer :: jold, jnew, i
if( a == 1 ) then
com_old(1) = x%m_cmass(1,i_d)
com_old(2) = x%m_cmass(2,i_d)
com_old(3) = x%m_cmass(3,i_d)
x%m_cmass(1,i_d) = com_new(1)
x%m_cmass(2,i_d) = com_new(2)
x%m_cmass(3,i_d) = com_new(3)
do i=1,x%m_ns(i_d)
x%m_site(1,i,i_d) = x%m_rot(1,i)
x%m_site(2,i,i_d) = x%m_rot(2,i)
x%m_site(3,i,i_d) = x%m_rot(3,i)
end do
jold = f_idcell(com_old,y,x)
jnew = f_idcell(com_new,y,x)
if( jnew /= jold ) then
call r_headinit2(y,x)
call r_linkscell2(y,x)
end if
else
x%m_cmass(1,i_d) = x%m_rcom(1,i_d)
x%m_cmass(2,i_d) = x%m_rcom(2,i_d)
x%m_cmass(3,i_d) = x%m_rcom(3,i_d)
do i=1,x%m_ns(i_d)
x%m_site(1,i,i_d) = x%m_rsite(1,i)
x%m_site(2,i,i_d) = x%m_rsite(2,i)
x%m_site(3,i,i_d) = x%m_rsite(3,i)
end do
end if ! a
y%m_solute = .true.
end subroutine r_up2date
subroutine r_up3date( com_new, i_d, a, y, x )
implicit none
type(simulation), intent(inout) :: y
type(box), pointer :: x
integer,intent(in) :: a
integer,intent(in) :: i_d
real(rkind), dimension(:),intent(in) :: com_new
! Local variable
real(rkind), dimension(3) :: com_old
integer :: jold, jnew, i
if( a == 1 ) then
com_old(1) = x%m_cmass(1,i_d)
com_old(2) = x%m_cmass(2,i_d)
com_old(3) = x%m_cmass(3,i_d)
x%m_cmass(1,i_d) = com_new(1)
x%m_cmass(2,i_d) = com_new(2)
x%m_cmass(3,i_d) = com_new(3)
do i=1,x%m_ns(i_d)
x%m_site(1,i,i_d) = x%m_rot(1,i)
x%m_site(2,i,i_d) = x%m_rot(2,i)
x%m_site(3,i,i_d) = x%m_rot(3,i)
end do
jold = f_idcell(com_old,y,x)
jnew = f_idcell(com_new,y,x)
if( jnew /= jold ) then
call r_headinit3(y,x)
call r_linkscell3(y,x)
end if
else
x%m_cmass(1,i_d) = x%m_rcom(1,i_d)
x%m_cmass(2,i_d) = x%m_rcom(2,i_d)
x%m_cmass(3,i_d) = x%m_rcom(3,i_d)
do i=1,x%m_ns(i_d)
x%m_site(1,i,i_d) = x%m_rsite(1,i)
x%m_site(2,i,i_d) = x%m_rsite(2,i)
x%m_site(3,i,i_d) = x%m_rsite(3,i)
end do
end if
y%m_solute = .true.
end subroutine r_up3date
end module m_uplist