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m_zeros.f90
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m_zeros.f90
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!--------------------------------------------------------------------------
! MELQUIADES: Metropolis Monte Carlo Program !
!--------------------------------------------------------------------------
!bop
!
! !Module: m_zeros
!
! !Description: In this module the global variables are
!initialized.
!\\
!\\
! !Interface:
!
module m_zeros
!
! !Uses:
!
use m_kind
use m_simtype
use m_boxtype
implicit none
!
! !Public data members:
!
public :: temporary
!
! !Public member functions:
!
public :: r_cero
!
! !Revision history:
! 06Aug 2015 Asdrubal Lozada
!
!eop
!------------------------------------------------------------------------
type temporary
real(rkind) :: m_ski ! ~ van der Waals sigma i
real(rkind) :: m_skj ! ~ van der Waals sigma j
real(rkind) :: m_eki ! ~ van der Waals epsilon i
real(rkind) :: m_ekj ! ~ van der Waals epsilon j
real(rkind) :: m_qki ! ~ coulombic charge i
real(rkind) :: m_qkj ! ~ coulombic charge j
real(rkind) :: m_aki ! ~ buckingham a i
real(rkind) :: m_akj ! ~ buckingham a j
real(rkind) :: m_bki ! ~ buckingham b i
real(rkind) :: m_bkj ! ~ buckingham b j
real(rkind) :: m_cki ! ~ buckingham c i
real(rkind) :: m_ckj ! ~ buckingham c j
real(rkind) :: m_gki ! ~ coupling yukawa g i
real(rkind) :: m_gkj ! ~ coupling yukawa g j
real(rkind) :: m_mki ! ~ inverse scope yukawa km i
real(rkind) :: m_mkj ! ~ inverse scope yukawa km j
real(rkind) :: m_bo ! ~ Harmonic equilibrium position
real(rkind) :: m_kb ! ~ Harmonic restoring constant
real(rkind) :: m_ao ! ~ Harmonic equilibrium angle
real(rkind) :: m_ka ! ~ Harmonic restoring angle
real(rkind) :: m_c0 ! ~ expansion fourier serie constant
real(rkind) :: m_c1 ! ~ expansion fourier serie constant
real(rkind) :: m_c2 ! ~ expansion fourier serie constant
real(rkind) :: m_c3 ! ~ expansion fourier serie constant
real(rkind) :: m_c4 ! ~ expansion fourier serie constant
real(rkind) :: m_c5 ! ~ expansion fourier serie constant
integer :: m_move ! ~ moves counts in Markov chain
integer :: m_imove ! ~ accepted moves
real(rkind) :: m_avol ! ~ accumulative volume
real(rkind) :: m_avos ! ~ accumulative square volume
real(rkind) :: m_aent ! ~ accumulative enthalpy value
real(rkind) :: m_aehs ! ~ accumulative square enthalpy value
real(rkind) :: m_aalp ! ~ accumulative alpha value
real(rkind) :: m_arho ! ~ accumulative density value
real(rkind) :: m_arhs ! ~ accumulative square density value
real(rkind) :: m_aeng ! ~ accumulative energy per molecule
real(rkind) :: m_aens ! ~ accumulative square energy per molecule
real(rkind) :: m_aeto ! ~ accumulative total energy
real(rkind) :: m_aets ! ~ accumulative square total energy
integer :: m_amv ! ~ accumulative moves
end type temporary
contains
!bop
!
! !Iroutine: r_cero
!
! !Description: Add zero value to variables.
!\\
!\\
! !Interface:
subroutine r_cero( t )
!
! !Input/Output parameters:
type(temporary), intent(inout) :: t
!
! !Revision history:
! 08Aug 2015 Asdrubal Lozada
!
!eop
!----------------------------------------------------------------------
! Local variables
t%m_ski = 0.0_rkind ! ~ van der Waals sigma i
t%m_skj = 0.0_rkind ! ~ van der Waals sigma j
t%m_eki = 0.0_rkind ! ~ van der Waals epsilon i
t%m_ekj = 0.0_rkind ! ~ van der Waals epsilon j
t%m_qki = 0.0_rkind ! ~ coulombic charge i
t%m_qkj = 0.0_rkind ! ~ coulombic charge j
t%m_aki = 0.0_rkind ! ~ buckingham a i
t%m_akj = 0.0_rkind ! ~ buckingham a j
t%m_bki = 0.0_rkind ! ~ buckingham b i
t%m_bkj = 0.0_rkind ! ~ buckingham b j
t%m_cki = 0.0_rkind ! ~ buckingham c i
t%m_ckj = 0.0_rkind ! ~ buckingham c j
t%m_gki = 0.0_rkind ! ~ coupling yukawa g i
t%m_gkj = 0.0_rkind ! ~ coupling yukawa g j
t%m_mki = 0.0_rkind ! ~ inverse scope yukawa km i
t%m_mkj = 0.0_rkind ! ~ inverse scope yukawa km j
t%m_bo = 0.0_rkind ! ~ Harmonic equilibrium position
t%m_kb = 0.0_rkind ! ~ Harmonic restoring constant
t%m_ao = 0.0_rkind ! ~ Harmonic equilibrium angle
t%m_ka = 0.0_rkind ! ~ Harmonic restoring angle
t%m_c0 = 0.0_rkind ! ~ expansion fourier serie constant
t%m_c1 = 0.0_rkind ! ~ expansion fourier serie constant
t%m_c2 = 0.0_rkind ! ~ expansion fourier serie constant
t%m_c3 = 0.0_rkind ! ~ expansion fourier serie constant
t%m_c4 = 0.0_rkind ! ~ expansion fourier serie constant
t%m_c5 = 0.0_rkind ! ~ expansion fourier serie constant
t%m_move = 0 ! ~ moves in Markov chain
t%m_avol = 0.0_rkind
t%m_avos = 0.0_rkind
t%m_aent = 0.0_rkind
t%m_aalp = 0.0_rkind
t%m_aehs = 0.0_rkind
t%m_arho = 0.0_rkind
t%m_arhs = 0.0_rkind
t%m_aeng = 0.0_rkind
t%m_aens = 0.0_rkind
t%m_aeto = 0.0_rkind
t%m_aets = 0.0_rkind
t%m_amv = 0
t%m_imove = 0
end subroutine r_cero
end module m_zeros