Merge pull request #94 from ipqa-research/dev

Renamed EquilbriaState to EquilibriumState

.gitignore

@@ -1,3 +1,5 @@
+fort.*
+.stuff
 build
 .vscode
 tools/Makefile

README.md

@@ -90,7 +90,7 @@ call model%pressure(z, V, T, P)
 print *, P
 
 ! Obtain derivatives adding them as optional arguments! 
-call pressure(model, z, V, T, P, dPdN=dPdN)
+call model%pressure(model, z, V, T, P, dPdN=dPdN)
 print *, dPdN
 ```
 

app/fit.f90

@@ -1,15 +1,15 @@
 program main
    !! Binary system parameter optimization
-   use yaeos, only: EquilibriaState, pr, ArModel, SoaveRedlichKwong, CubicEoS, saturation_pressure
+   use yaeos, only: EquilibriumState, pr, ArModel, SoaveRedlichKwong, CubicEoS, saturation_pressure
    use yaeos, only: MHV
    use forsus, only: Substance, forsus_dir
    use yaeos__fitting, only: FittingProblem, fobj, optimize
    use yaeos__fitting_fit_nrtl_mhv, only: FitMHVNRTL
    integer, parameter :: nc = 2, np=7
    integer :: i, infile, iostat
 
-   type(EquilibriaState), allocatable :: exp_points(:)
-   type(EquilibriaState) :: point
+   type(EquilibriumState), allocatable :: exp_points(:)
+   type(EquilibriumState) :: point
 
    type(FitMHVNRTL) :: prob
    type(Substance) :: sus(2)
@@ -33,7 +33,7 @@ program main
       if (iostat /= 0) exit
       select case (kind)
       case ("bubble", "dew", "liquid-liquid")
-         point = EquilibriaState( &
+         point = EquilibriumState( &
                  kind=kind, T=T, P=P, x=[x1, 1 - x1], y=[y1, 1 - y1], &
                  Vx=0._pr, Vy=0._pr, iters=0, beta=0._pr &
                  )

app/flash.f90

@@ -3,12 +3,12 @@ program flasher
     !! EoS model.
 
     ! Import the relevant 
-    use yaeos, only: pr, EquilibriaState, flash, PengRobinson76, ArModel
+    use yaeos, only: pr, EquilibriumState, flash, PengRobinson76, ArModel
     implicit none
 
     ! Variables definition:
     class(ArModel), allocatable :: model !! Model to use
-    type(EquilibriaState) :: flash_result !! Result of Flash calculation
+    type(EquilibriumState) :: flash_result !! Result of Flash calculation
 
     real(pr) :: tc(2), pc(2), w(2)
     real(pr) :: n(2), t, p, k0(2)

app/phase_diagram.f90

@@ -3,7 +3,7 @@ program phase_diagram
    use forsus, only: Substance, forsus_dir, forsus_default_dir
    use yaeos, only: pr, &
       SoaveRedlichKwong, PengRobinson76, PengRobinson78, RKPR, &
-      EquilibriaState, ArModel, PTEnvel2, &
+      EquilibriumState, ArModel, PTEnvel2, &
       pt_envelope_2ph, saturation_pressure, saturation_temperature
    use yaeos__phase_equilibria_auxiliar, only: k_wilson
    implicit none
@@ -13,7 +13,7 @@ program phase_diagram
    ! ---------------------------------------------------------------------------
    integer, parameter :: nc=2            
    class(ArModel), allocatable :: model ! Thermodynamic model to be used
-   type(EquilibriaState) :: sat_point   ! Init
+   type(EquilibriumState) :: sat_point   ! Init
    type(PTEnvel2) :: envelope           ! PT Phase envelope
    real(pr) :: tc(nc), pc(nc), w(nc)    ! Component's critical constants
    real(pr) :: n(nc)                    ! Termodynamic variables

app/saturation.f90

@@ -7,7 +7,7 @@ program main
    real(pr), dimension(nc) :: tc, pc, w
    type(MHV) :: mixrule
    type(CubicEOS) :: eos
-   type(EquilibriaState) :: eq
+   type(EquilibriumState) :: eq
    real(pr) :: n(nc)
 
    integer :: i

doc/page/usage/eos/cubics/alpha.md

@@ -1,3 +1,3 @@
 ---
-title: alpha functions
+title: Alpha functions
 ---

doc/page/usage/eos/index.md

@@ -3,4 +3,4 @@ title: Equations of State
 ordered_subpage: cubics
 ---
 
-Explain ArModels thermoprops here
+`yaeos` is a library based on Equation-of-State calculations.

example/extra/flash.f90

@@ -1,12 +1,12 @@
 module flashing
-    use yaeos, only: pr, EquilibriaState, flash, PengRobinson76, ArModel
+    use yaeos, only: pr, EquilibriumState, flash, PengRobinson76, ArModel
     implicit none
 
 contains
 
     subroutine main()
         class(ArModel), allocatable :: model
-        type(EquilibriaState) :: flash_result
+        type(EquilibriumState) :: flash_result
 
         real(pr) :: tc(2), pc(2), w(2)
 

example/extra/hard_spheres_mixing.f90

@@ -114,7 +114,7 @@ subroutine main
       type(hPR76) :: hdpr76
       type(HardSpheresCubicEoS) :: hspr76
 
-      type(EquilibriaState) :: eq
+      type(EquilibriumState) :: eq
       type(PTEnvel2) :: env
 
       real(pr) :: Ar, ArT, ArV, ArTV, ArT2, ArV2, Arn(nc), Artn(nc), ArVn(nc), arn2(nc,nc)

example/tutorials/huron_vidal.f90

@@ -4,7 +4,7 @@ program main
    use forsus, only: Substance, forsus_dir
    use yaeos, only: &
       pr, SoaveRedlichKwong, CubicEoS, NRTL, saturation_pressure, &
-         pt_envelope_2ph, EquilibriaState, PTEnvel2, UNIFAC, setup_unifac, Groups
+         pt_envelope_2ph, EquilibriumState, PTEnvel2, UNIFAC, setup_unifac, Groups
    use yaeos__models_cubic_mixing_rules_huron_vidal, only: MHV
 
    implicit none
@@ -21,7 +21,7 @@ program main
    type(MHV) :: mixrule
    type(Groups) :: molecules(nc)
 
-   type(EquilibriaState) :: sat
+   type(EquilibriumState) :: sat
 
    type(Substance)  :: sus(nc)
 
@@ -75,9 +75,9 @@ program main
 contains
 
    subroutine phase_envel(fu)
-      use yaeos, only: EquilibriaState, PTEnvel2, pt_envelope_2ph, saturation_temperature
+      use yaeos, only: EquilibriumState, PTEnvel2, pt_envelope_2ph, saturation_temperature
       integer :: fu
-      type(EquilibriaState) :: sat
+      type(EquilibriumState) :: sat
       type(PTEnvel2) :: env
 
       sat = saturation_pressure(model, n, T=300._pr, kind="bubble")

example/tutorials/phase_envelope.f90

@@ -4,7 +4,7 @@ program phase_envelope
    implicit none
 
    class(ArModel), allocatable :: model ! model
-   type(EquilibriaState) :: bubble ! 
+   type(EquilibriumState) :: bubble ! 
    type(PTEnvel2) :: envelope
 
    integer, parameter :: nc=2

example/tutorials/saturation_points.f90

@@ -4,13 +4,13 @@
 ! - saturation_pressure
 ! - saturation_temperature
 ! 
-! All the outputs of this functions use the `EquilibriaState` type
+! All the outputs of this functions use the `EquilibriumState` type
 program saturation
     use yaeos
     use yaeos__example_tools, only: methane_butane_pr76
 
     class(ArModel), allocatable :: model
-    type(EquilibriaState) :: sat_point
+    type(EquilibriumState) :: sat_point
 
     real(pr) :: n(2), T
 

python/yaeos/fortran_wrap/yaeos_c.f90

@@ -246,8 +246,8 @@ end subroutine fug_vt
    ! Phase equilibria
    ! --------------------------------------------------------------------------
    subroutine equilibria_state_to_arrays(eq_state, x, y, P, T, Vx, Vy, beta)
-      use yaeos, only: EquilibriaState
-      type(EquilibriaState) :: eq_state
+      use yaeos, only: EquilibriumState
+      type(EquilibriumState) :: eq_state
       real(c_double), intent(out) :: x(:)
       real(c_double), intent(out) :: y(:)
       real(c_double), intent(out) :: P
@@ -266,7 +266,7 @@ subroutine equilibria_state_to_arrays(eq_state, x, y, P, T, Vx, Vy, beta)
    end subroutine equilibria_state_to_arrays
 
    subroutine flash(id, z, T, P, x, y, k0, Pout, Tout, Vx, Vy, beta)
-      use yaeos, only: EquilibriaState, fflash => flash
+      use yaeos, only: EquilibriumState, fflash => flash
       integer(c_int), intent(in) :: id
       real(c_double), intent(in) :: z(:)
       real(c_double), intent(in) :: T
@@ -280,7 +280,7 @@ subroutine flash(id, z, T, P, x, y, k0, Pout, Tout, Vx, Vy, beta)
       real(c_double), intent(out) :: Vy
       real(c_double), intent(out) :: beta
 
-      type(EquilibriaState) :: result
+      type(EquilibriumState) :: result
       integer :: iters
 
       result = fflash(ar_models(id)%model, z, t, p_spec=p, iters=iters)
@@ -299,7 +299,7 @@ subroutine flash(id, z, T, P, x, y, k0, Pout, Tout, Vx, Vy, beta)
    end subroutine flash
 
    subroutine saturation_pressure(id, z, T, kind, P, x, y, Vx, Vy, beta)
-      use yaeos, only: EquilibriaState, fsaturation_pressure => saturation_pressure
+      use yaeos, only: EquilibriumState, fsaturation_pressure => saturation_pressure
       integer(c_int), intent(in) :: id
       real(c_double), intent(in) :: z(:)
       real(c_double), intent(in) :: T
@@ -312,7 +312,7 @@ subroutine saturation_pressure(id, z, T, kind, P, x, y, Vx, Vy, beta)
 
       real(c_double) :: aux
 
-      type(EquilibriaState) :: sat
+      type(EquilibriumState) :: sat
 
       sat = fsaturation_pressure(ar_models(id)%model, z, T, kind)
       call equilibria_state_to_arrays(sat, x, y, P, aux, Vx, Vy, beta)
@@ -321,7 +321,7 @@ end subroutine saturation_pressure
    subroutine pt2_phase_envelope(id, z, kind, Ts, Ps, tcs, pcs, T0, P0)
       use yaeos, only: &
          saturation_pressure, saturation_temperature, pt_envelope_2ph, &
-         EquilibriaState, PTEnvel2
+         EquilibriumState, PTEnvel2
       integer(c_int), intent(in) :: id
       real(c_double), intent(in) :: z(:)
       character(len=15), intent(in) :: kind
@@ -331,7 +331,7 @@ subroutine pt2_phase_envelope(id, z, kind, Ts, Ps, tcs, pcs, T0, P0)
       real(c_double), optional, intent(in) :: T0, P0
 
       real(8) :: makenan, nan
-      type(EquilibriaState) :: sat
+      type(EquilibriumState) :: sat
       type(PTEnvel2) :: env
 
       integer :: i, neval=0

src/fitting/fit_kij_lij.f90

@@ -20,7 +20,7 @@ module yaeos__fitting_fit_kij_lij
       !! ```fortran
       !!  type(CubicEoS) :: model ! Model to fit
       !!  type(FitKijLij) :: fitting_problem ! Fitting problem specification
-      !!  type(EquilibriaState) :: exp_data(3)
+      !!  type(EquilibriumState) :: exp_data(3)
       !!  real(pr) :: X(2) ! parameter variables
       !!  real(pr) :: error
       !!

src/fitting/fitting.f90

@@ -2,7 +2,7 @@ module yaeos__fitting
    use yaeos__constants, only: pr
    use yaeos__models, only: ArModel, CubicEoS
    use yaeos__equilibria, only: &
-      EquilibriaState, saturation_pressure, saturation_temperature, flash
+      EquilibriumState, saturation_pressure, saturation_temperature, flash
    use forbear, only: bar_object
    implicit none
 
@@ -19,7 +19,7 @@ module yaeos__fitting
 
       class(ArModel), allocatable :: model
 
-      type(EquilibriaState), allocatable :: experimental_points(:)
+      type(EquilibriumState), allocatable :: experimental_points(:)
       logical :: verbose = .false.
    contains
       procedure(model_from_X), deferred :: get_model_from_X
@@ -132,8 +132,8 @@ real(pr) function error_function(X, func_data) result(fobj)
       real(pr), intent(in) :: X(:)
       class(FittingProblem) :: func_data
 
-      type(EquilibriaState) :: model_point !! Each solved point
-      type(EquilibriaState) :: exp_point
+      type(EquilibriumState) :: model_point !! Each solved point
+      type(EquilibriumState) :: exp_point
 
       integer :: i
 

src/phase_equilibria/boundaries/phase_envelopes_pt.f90

@@ -2,7 +2,7 @@ module yaeos__phase_equilibria_boundaries_phase_envelopes_pt
    !! Phase boundaries line on the \(PT\) plane calculation procedures.
    use yaeos__constants, only: pr
    use yaeos__models, only: ArModel
-   use yaeos__equilibria_equilibria_state, only: EquilibriaState
+   use yaeos__equilibria_equilibria_state, only: EquilibriumState
    use yaeos__math_continuation, only: &
       continuation, continuation_solver, continuation_stopper
    implicit none
@@ -16,7 +16,7 @@ module yaeos__phase_equilibria_boundaries_phase_envelopes_pt
    type :: PTEnvel2
       !! Two-phase isopleth.
       !! Phase boundary line of a fluid at constant composition.
-      type(EquilibriaState), allocatable :: points(:)
+      type(EquilibriumState), allocatable :: points(:)
       !! Each point through the line.
       type(CriticalPoint), allocatable :: cps(:)
       !! Critical points found along the line.
@@ -44,7 +44,7 @@ function pt_envelope_2ph(&
       !! Thermodyanmic model
       real(pr), intent(in) :: z(:)
       !! Vector of molar fractions
-      type(EquilibriaState) :: first_point
+      type(EquilibriumState) :: first_point
       integer, optional, intent(in) :: points
       !! Maxmimum number of points, defaults to 500
       integer, optional, intent(in) :: iterations
@@ -238,14 +238,14 @@ subroutine save_point(X, iters)
          !! Save the converged point
          real(pr), intent(in) :: X(:)
          integer, intent(in) :: iters
-         type(EquilibriaState) :: point
+         type(EquilibriumState) :: point
 
          real(pr) :: y(nc), T, P
 
          T = exp(X(nc+1))
          P = exp(X(nc+2))
          y = exp(X(:nc))*z
-         point = EquilibriaState(&
+         point = EquilibriumState(&
             kind=kind, x=z, Vx=0._pr, y=y, Vy=0._pr, &
             T=T, P=P, beta=0._pr, iters=iters &
             )

src/phase_equilibria/equilibria_state.f90

@@ -2,7 +2,7 @@ module yaeos__equilibria_equilibria_state
    use yaeos__constants, only: pr
    implicit none
 
-   type :: EquilibriaState
+   type :: EquilibriumState
       !! Description of a two-phase equilibria state.
       !!
       !! Contains the relevant information of an equilibrium point obtained
@@ -27,14 +27,14 @@ module yaeos__equilibria_equilibria_state
       !! Mole fraction of light-phase
    contains
       private
-      procedure, pass :: write => write_EquilibriaState
+      procedure, pass :: write => write_EquilibriumState
       generic, public :: write (FORMATTED) => write
-   end type EquilibriaState
+   end type EquilibriumState
 
 contains
 
-   subroutine write_EquilibriaState(eq, unit, iotype, v_list, iostat, iomsg)
-      class(EquilibriaState), intent(in) :: eq
+   subroutine write_EquilibriumState(eq, unit, iotype, v_list, iostat, iomsg)
+      class(EquilibriumState), intent(in) :: eq
       integer, intent(in) :: unit
       character(*), intent(in) :: iotype
       integer, intent(in)  :: v_list(:)
@@ -45,5 +45,5 @@ subroutine write_EquilibriaState(eq, unit, iotype, v_list, iostat, iomsg)
 
       write(unit, *) eq%kind, eq%T, eq%P, eq%beta, eq%x, eq%y
 
-   end subroutine write_EquilibriaState
+   end subroutine write_EquilibriumState
 end module yaeos__equilibria_equilibria_state

src/phase_equilibria/flash.f90

@@ -1,14 +1,14 @@
 module yaeos__equilibria_flash
    use yaeos__constants, only: pr
    use yaeos__models, only: ArModel
-   use yaeos__equilibria_equilibria_state, only: EquilibriaState
+   use yaeos__equilibria_equilibria_state, only: EquilibriumState
    use yaeos__phase_equilibria_rachford_rice, only: betato01, betalimits, rachford_rice, solve_rr
    use yaeos__phase_equilibria_auxiliar, only: k_wilson
    implicit none
 
 contains
 
-   type(EquilibriaState) function flash(model, z, t, v_spec, p_spec, k0, iters)
+   type(EquilibriumState) function flash(model, z, t, v_spec, p_spec, k0, iters)
       !! Flash algorithm using sucessive substitutions.
       !!
       !! Available specifications:

src/phase_equilibria/phase_equilibria.f90

@@ -1,5 +1,5 @@
 module yaeos__equilibria
-   use yaeos__equilibria_equilibria_state, only: EquilibriaState
+   use yaeos__equilibria_equilibria_state, only: EquilibriumState
    use yaeos__equilibria_flash, only: flash
    use yaeos__equilibria_saturation_points, only:&
        saturation_pressure, saturation_temperature