shared_data.f90

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! ---------------------------------------------------------------------------------------
! Dice Quantum Monte Carlo
! ---------------------------------------------------------------------------------------
! MODULE: constants
!
! DESCRIPTION:
!
! ---------------------------------------------------------------------------------------
 
module constants
    
    use iso_fortran_env
 
    implicit none
 
    public
 
    real(real64), parameter :: pi = 3.1415926535897_real64          
    real(real64), parameter :: pi_dash = 0.5641895835_real64        
    real(real64), parameter :: pi_dash_2 = 0.0997355701_real64      
    real(real64), parameter :: hbar = 1.054571817e-34_real64        
    real(real64), parameter :: m_elec = 9.1093837015e-31_real64     
    real(real64), parameter :: e_chg = 1.602176634e-19_real64       
    real(real64), parameter :: a_0 =  5.29177210903e-11_real64      
    real(real64), parameter :: eps_0 = 8.8541878128e-12_real64      
    real(real64), parameter :: r2o2 = 0.7071067812_real64           
    
end module constants
 
 
! ---------------------------------------------------------------------------------------
! MODULE: shared data
!
! DESCRIPTION:
!
! ---------------------------------------------------------------------------------------
module shared_data
 
    use iso_fortran_env
    use mpi
    
    implicit none
 
public
 
 
! ---------------------------------------------------------------------------------------
! SECTION: Derived Types
! ---------------------------------------------------------------------------------------
 
 
    ! ---------------------------------------------------------------------------------------
    ! ---------------------------------------------------------------------------------------
    type :: qho_type
        integer(int32) :: steps=100000_int32     
        integer(int32) :: burn_step=3000_int32   
        integer(int32) :: thin_step=10_int32     
        real(real64) :: rcut=3.0
        real(real64) :: sigma=5.5
        real(real64), dimension(3) :: alpha = (/0.1,1.0,10.0/)
    end type qho_type
 
    ! ---------------------------------------------------------------------------------------
    ! ---------------------------------------------------------------------------------------
    type :: h2plus_type
        integer(int32) :: steps=100000_int32      
        integer(int32) :: burn_step=5000_int32    
        integer(int32) :: thin_step=20_int32      
        real(real64) :: rcut=3.0_real64           
        real(real64) :: sigma=1.8_real64          
        logical :: auto_params = .false.          
        real(real64) :: ham_fdstep=1e-3_real64    
        real(real64) :: c_fdstep=1e-3_real64      
        real(real64) :: c = 0.7_real64            
        real(real64), dimension(3) :: c_grid = (/0,1,10/)
        real(real64), dimension(3) :: bond = (/1,3,10/)
    end type h2plus_type  
 
    ! ---------------------------------------------------------------------------------------
    ! ---------------------------------------------------------------------------------------
    type :: h2_type
        integer(int32) :: steps=100000_int32      
        integer(int32) :: burn_step=4000_int32    
        integer(int32) :: thin_step=40_int32      
        real(real64) :: rcut=3.0_real64           
        real(real64) :: sigma=0.1_real64          
        logical :: auto_params = .false.          
        real(real64) :: beta = 0.4_real64         
        real(real64), dimension(3) :: beta_grid = (/0,1,10/)
        real(real64), dimension(3) :: bond = (/1,3,10/)
    end type h2_type
 
    ! ---------------------------------------------------------------------------------------
    ! ---------------------------------------------------------------------------------------
    type :: restart_type
        integer(int32) :: i_qoi=1
        integer(int32) :: i_par=1
        logical        :: auto=.false.   
        real(real64)   :: guess=0.0
    end type restart_type
 
 
! ---------------------------------------------------------------------------------------
! SECTION: Global Variables
! ---------------------------------------------------------------------------------------
 
 
    ! Variable Declarations for CONTROL
    character(len=10) :: p_system
    logical :: run_equil=.false.        
    logical :: run_restart =.false.     
    logical :: write_restart = .true.   
    integer(int32) :: restart_num = 1
    logical :: write_chains =.false.    
    logical :: write_log = .false.      
    character(len=*), parameter :: outfile = 'results.nc'
    character(len=*), parameter :: logfile = 'out.log'
 
    ! Variable Declarations for PARAMETERS
    type(qho_type) :: qho
    type(h2plus_type) :: h2plus
    type(h2_type) :: h2
    integer(int32) :: d_eqsteps_qho =100000_int32    
    integer(int32) :: d_eqsteps_h2plus =100000_int32 
    integer(int32) :: d_eqsteps_h2 =100000_int32     
 
    ! Variable Declarations for RESTART
    type(restart_type) :: res
    character(len=*), parameter :: resfile_nml = 'res_nml.txt'
    character(len=*), parameter :: resfile_etot = 'res_etot.nc'
    character(len=*), parameter :: resfile_epar = 'res_epar.nc'
 
    ! Extra variables for general code functions
    integer(int64) :: seed
    integer(int32) :: run_steps
    integer(int32) :: tstep
    integer(int32) :: alpha_start=1
    integer(int32) :: bond_start=1
    integer(int32) :: grid_start=1
    integer(int32) :: auto_start=1
    integer(int32) :: i_bond
    integer :: logid
    logical :: i_log=.false.        
    integer :: max_chain_len=100000
 
    ! MPI Variables
    integer(int32)  :: mpierr
    integer(int32)  :: p
    integer(int32)  :: my_rank
    integer(int32)  :: my_steps
    integer(int32)  :: ip
    integer(int64)  :: ip_seed
    integer(int32)  :: tag_seed=10
    integer(int32)  :: my_size
    integer(int32)  :: tot_size
    integer,dimension(MPI_STATUS_SIZE) :: status
    real(real64)    :: per_step
    real(real64)    :: per_proc
    real(real64)    :: per_proc2
        
end module shared_data