main.f90

 

PROGRAM pc_saft
!
! ----------------------------------------------------------------------
 USE basic_variables
 USE eos_constants
 USE dft_module
 USE eos_variables!, ONLY: dd_term, qq_term, dq_term
 IMPLICIT NONE


 REAL                                  :: tc,pc,chempot_total(nc)
 REAL                                  :: rhob(2,0:nc),density(np)
 CHARACTER (LEN=50)                    :: filename
 INTEGER                               :: compid,i
 REAL                                  :: cif(nc)  


  filename='./in.txt'
  CALL file_open(filename,77)
  READ (77,*) t
  READ (77,*) ncomp                 ! read number of components in the system
  Do i = 1,ncomp                    ! read component names
      READ (77,*) compna(i)
  End Do
  Do i = 1,ncomp                    ! read component overall molar concentrations
       READ (77,*) xif(i)
  End Do
 
 
 
  !calculate molar fractions from molar concentrations
  !xif(1:ncomp) = cif(1:ncomp) / sum(cif(1:ncomp))


 

  num = 1                     ! (num=0: using analytical derivatives of EOS)
                              ! (num=1: using numerical derivatives of EOS)
                              ! (num=2: White's renormalization group theory)
  IF ( num /= 0 ) CALL set_default_eos_numerical
 

  eos = 1
  pol = 1
 
  p = 1.000e05 
 
  CALL para_input            ! retriev pure comp. parameters
 
  ensemble_flag = 'tp'        ! this specifies, whether the eos-subroutines 
                              ! are executed for constant 'tp' or for constant 'tv'
 


      CALL eos_const (ap, bp, dnm)

      dd_term = 'GV'              ! dipole-dipole term of Gross & Vrabec (2006)
      qq_term = 'JG'              ! quadrupole-quadrupole term of Gross (2005)
      dq_term = 'VG'              ! dipole-quadrupole term of Vrabec & Gross (2008)
 


      CALL vle_mix(rhob,density,chempot_total,compid)

         
END PROGRAM pc_saft