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m_simtype.f90
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!---------------------------------------------------------------------------
! MELQUIADES: Metropolis Monte Carlo Program !
!---------------------------------------------------------------------------
!bop
!
! !Module: m_simtype
!
! !Description: The derived type definition. This section refers to
!non-array or pointer variables.
!\\
!\\
! !Interface:
!
module m_simtype
!
! !Uses:
!
use m_kind
implicit none
!
! !Public data members:
!
public :: simulation
!
! !Revision history:
! 06Aug Asdrubal Lozada
!
! !Remarks:
! Natural alinement in derived type is advised:
! rkind -- integer -- logical -- character --> padding
!---------------------------------------------------
!eop
!----------------------------------------------------------------------------
type simulation
! Variables in input file
real(rkind) :: m_temper ! Temperature
real(rkind) :: m_press ! Pressure
real(rkind) :: m_cutoff ! Cut-off radius in conventional calculations
real(rkind) :: m_transl ! Maximum value for translation of com
real(rkind) :: m_rotats ! Maximun angle for rotation of sites
real(rkind) :: m_maxvol ! Maximun value for volume displacement at the npt ensemble
real(rkind) :: m_cutsol ! Cut-off radius for 2th neighbor list type
real(rkind) :: m_vol ! Volume of simulation box
real(rkind) :: m_voli ! Inverse volume of simulation box [1/vol]
real(rkind) :: m_dens ! Total density value in simulation box
real(rkind) :: m_densi ! Total inverse density value in simulation box
real(rkind) :: m_weight ! Molecular weight
real(rkind) :: m_beta ! Beta value [1/kB*T]
real(rkind) :: m_ppcon ! Constants of transformation pressure values
real(rkind) :: m_rcutsq ! Square cut-off radius value
real(rkind) :: m_drho ! Density variation
real(rkind) :: m_rpair ! Pair cut-off radius value [minimal bound]
real(rkind) :: m_rsol ! Pair cut-off radius value size-depended [minimal bound]
real(rkind) :: m_enercc ! Energy value [Conventional calculation]
real(rkind) :: m_enerne ! Energy value [Convential calulation solute depended]
real(rkind) :: m_eneret ! Energy value [Excluded types]
real(rkind) :: m_enerto ! Eneryg value [enerne + enerto]
real(rkind) :: m_virial ! Virial value [Conventional calculation]
real(rkind) :: m_yukawa ! Parameter lambda in yukawa potential
real(rkind) :: m_vlrc ! Long-range corrections
real(rkind) :: m_eold ! Old energy value
real(rkind) :: m_varold ! Old Variance value
!------------------------------------------------------------------------------------------
!---------------------
integer :: mi_ntf
integer :: m_ipair
integer :: m_siter
!---------------------
integer :: m_nsteps ! Total number steps for markov chain building
integer :: m_ifvol ! Frequecy for moviment of volumen
integer :: m_ntf ! Total mumber of components
integer :: m_mxmol ! Total mumber of molecules
integer :: m_mxns ! Maximum number of sites in molecule
integer :: m_mxatms ! Total number of particles in box
integer :: m_iexcl ! Total number of excluded types
integer :: m_ncellc ! Total number of cells :: nc1*nc2*nc3 [with conventional cut-off]
integer :: m_ncelln ! Total number of cells [non conventional cut-off ]
integer :: m_viz ! Number of neighbors
integer :: m_icons ! Total types constraint
integer :: m_carga ! Total charge input orca
integer :: m_multi ! Spin multiplicity
!-------------------------------------------------------------------------------------------------
logical :: m_averag ! Logical key for sampling
logical :: m_solute ! Logical key for activation
logical :: m_plot ! Scritp plot
logical :: m_orca ! Junk ORCA (pipe)
logical :: m_pbcs ! Active periodical bounds conditions
logical :: m_corr ! Active correlation use
!--------------------------------------------------------------------------------------------------
character(len=40) :: m_boxfile ! Linked to unit 20
character(len=40) :: m_parfile ! Linked to unit 30
character(len=40) :: m_inffile ! Linked to unit 35
character(len=40) :: m_intfile ! Linken to unit 40
character(len=40) :: m_excfile ! Linked to unit 50
character(len=40) :: m_iorfile ! Linked to unit 60
character(len=40) :: m_titles ! Title of work
character(len=6) :: m_torca ! Type ORCA calculation
character(len=5) :: m_potens ! Choice intermolecular potential type
character(len=3) :: m_ensbls ! Thermodinamic ensemble type
character(len=40) :: m_pairs ! Linked to unit 38
!---------------------------------------------------------------------------------------------------
end type simulation
end module m_simtype