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znd.f90
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!This program will calculate the ZND structure of a steady-state detonation using the
!reaction information used by MESA. It is intended to work as Frank Timmes' torch code
!does, where the user specifies the ambient conditions, a reaction network, and a
!detonation velocity. The ZND equations are then integrated from the conditions calculated
!at the Neumann point. The code will also calculate the expected CJ detonation velocity,
!and the user may choose to use that as the detonation velocity.
!Started on 8/28/12 by Kevin Moore (based off of the modified sample_net.f90 in the same
!directory)
!All solvers (CJ, Neumann, ZND) implemented as of 9/10/12
!Next issue (9/11/12): start checking if just using triple-alpha to c12 for our CJ calculation
!and in our reaction network to see if CJ conditions are reached at the end of a ZND integration.
!Also, check if we remain on the Rayleigh line during the ZND integration.
!As of 9/15/15, mass, momentum, and energy are all now being conserved! Working out
!analytic Jacobian next (for the new composition derivative terms added)
!9/17/12: Analytic Jacobian working (still ~10% differences between the analytic and
!numeric d/dXj() terms, and also large differences between the d_dxdt_dx(:,species) terms
!(these don't seem to affect the overall steps being taken though - not sure why, but
!putting it on the back burner for now).
!9/18/12: Problems found in the analytic Jacobian using larger nets (with prot/neut -
!specifically approx19.net). Further examination of the net module's derivatives is
!underway in the net_derivs folder.
!9/19/12: Analytic Jacobian now seems correct! (I was missing a dP/dzbar factor in term1
!of dT/dx) Energy, momentum, and mass fluxes are conserved to ~1e-3
!9/21/12: Revised method calls to work with MESA version 4442 (previous was for 4298)
!10/23/12: Implementation of blowout included (constant mass, momentum, and energy fluxes
!through an expanding slab of material)
!10/24/12: Blowout seems to be consistent (conservation laws satisfied to 1e-3), and is
!working fine with numerical Jacobian - time for some science! Analytic Jacobian will come
!soon.
!10/26/12: Added functionality to sweep through detonation velocities and record info
!about the sonic point (for investigating the existence of CJ-like solutions in the
!presence of blowout).
!11/7/12: Added and tested analytic Jacobian terms for blowout, everything seems to work
!so far.
!11/13/12: Fixed error with iwork values getting corrupted with large nets (>45 isos).
!Problem was lines containing rpar(11:11+num_vars) = ... where rpar had a pre-set length
!and overflow was presumably corrupting other arrays.
!11/16/12: Added gravity to the radial expansion equation so that the inputs are a WD
!mass and radius (initial scale height is computed from those).
!12/3/12: Vertical velocity and gravitational potential energy treated consistently in
!blowout, with solver conserving total energy used
!12/10/12: Curvature effects and control flag added (assuming steady curvature)
!12/16/12: Added a new (local) prescription for blowout that uses pressure differences
!over a distance determined by the length that a sound wave can travel. This is enabled
!with the do_blowout_local flag (do_blowout used for the standard, scale height dependent
!prescription that didn't seem to match well to FLASH)
!Feb 2013: Added many new running modes for computing sweeps through detonation velocities,
!ZND lengths, and other quantities. Reorganized inlist and updated documentation. Bill W.
!suggests naming the code eZND for EZ-ZND (har-har), although maybe expansive-ZND would
!make sense...
!Apr 2013: Added more code with mapping solutions to WD parameters
!Aug 2014: Fixed some memory leaks with Valgrind so this runs with a 206-isotope network
module znd
use chem_def
use chem_lib
use num_def
use num_lib
use net_def
use net_lib
use mtx_def
use mtx_lib
use eos_def
use eos_lib
!use alert_lib
use const_def
use rates_def
!use screen_def
use crlibm_lib
use lane_emden_solver
use wd_solver
!-------------------------------------------------------------------------------------
!Specific variables for the underlying implicit solver we'll be calling:
! args for isolve -- see num_isolve.dek in num/public
integer :: which_solver ! as defined in num_def.f
double precision :: x
! input: initial x value
! output: x value for which the solution has been computed.
double precision :: xend ! desired final x value (positive or negative)
double precision :: h
! input: initial step size guess
! output: predicted next step size from the last accepted step
double precision :: max_step_size
integer :: max_steps
! absolute and relative error tolerances
double precision, pointer :: rtol(:), atol(:)
integer :: itol
double precision :: y_min, y_max
! information about the jacobian matrix
integer :: ijac, nzmax, isparse, mljac, mujac
! information about the "mass" matrix
integer :: imas, mlmas, mumas
! switch for calling the subroutine solout or nor
integer :: iout
integer :: lrd, lid
double precision, pointer :: rpar_decsol(:) ! (lrd)
integer, pointer :: ipar_decsol(:) ! (lid)
integer :: caller_id_blk, nvar_blk, nz_blk
real(dp), dimension(:), pointer :: lblk, dblk, ublk ! =(nvar,nvar,nz)
real(dp), dimension(:), pointer :: uf_lblk, uf_dblk, uf_ublk ! =(nvar,nvar,nz)
! work arrays.
integer :: lwork_isolve, liwork_isolve
double precision, pointer :: work_isolve(:) ! (lwork_isolve)
integer, pointer :: iwork_isolve(:) ! (liwork_isolve)
! parameter arrays.
integer, parameter :: lrpar = 500, lipar = 1
double precision, pointer :: rpar(:)
integer, pointer :: ipar(:)
! io unit for warnings and errors
integer :: lout
! result code
integer :: idid
! stiffness parameter for Vdpol equations
double precision, parameter :: mu = 1d-3
double precision, pointer :: ending_x(:) ! (species)
integer :: nfcn ! number of function evaluations
integer :: njac ! number of jacobian evaluations
integer :: nstep ! number of computed steps
integer :: naccpt ! number of accepted steps
integer :: nrejct ! number of rejected steps
integer, parameter :: solver_name_len = 10
character (len=solver_name_len) :: solver_name
!End isolve controls
!-------------------------------------------------------------------------------------
!Extra variables for Newton solver (for getting CJ conditions)------------------------
! dimensions
integer, parameter :: nz = 1 ! number of zones
integer, parameter :: nvar = 3 ! number of variables per zone
integer, parameter :: neq = nz*nvar
integer, parameter :: nvar_neumann = 2 ! number of variables per zone
integer, parameter :: neq_neumann = nz*nvar_neumann
integer, parameter :: nvar_hug = 1 ! number of variables per zone
integer, parameter :: neq_hug = nz*nvar_hug
! information about the bandwidth of the jacobian matrix
! we have a square matrix, so set number zones sub and super both to 0
integer, parameter :: stencil_zones_subdiagonal = 0
integer, parameter :: stencil_zones_superdiagonal = 0
integer, parameter :: m1 = (stencil_zones_subdiagonal+1)*nvar-1 ! number of subdiagonals
integer, parameter :: m2 = (stencil_zones_superdiagonal+1)*nvar-1 ! number of superdiagonals
integer, parameter :: m1_neumann = (stencil_zones_subdiagonal+1)*nvar_neumann-1 ! number of subdiagonals
integer, parameter :: m2_neumann = (stencil_zones_superdiagonal+1)*nvar_neumann-1 ! number of superdiagonals
integer, parameter :: m1_hug = (stencil_zones_subdiagonal+1)*nvar_hug-1 ! number of subdiagonals
integer, parameter :: m2_hug = (stencil_zones_superdiagonal+1)*nvar_hug-1 ! number of superdiagonals
! equation residuals
double precision, pointer, dimension(:,:) :: equ_newton
! equ_newton(i) has the residual for equation i, i.e., the difference between
! the left and right hand sides of the equation. So the goal
! of the solver is to find an approximate solution that makes the
! magnitude of the residuals acceptably small.
! the primary variables
double precision :: x0, x1, x2
double precision, pointer, dimension(:,:) :: x_newton ! new vector of primaries
double precision, pointer, dimension(:,:) :: xold_newton ! old vector of primaries
double precision, pointer, dimension(:,:) :: dx_newton ! increment vector -- on input is initial guess for x - xold
double precision, pointer, dimension(:,:) :: xscale_newton! typical values
real(dp), pointer, dimension(:) :: equ1d, x1d, xold1d, dx1d, xscale1d, y1d !(neq)
! the secondary variables
integer, parameter :: nsec = 0 ! number of secondaries per zone
!double precision, pointer :: t1, t2
integer, parameter :: ldy = nz+nsec ! leading dimension of y, >= nz
double precision, pointer, dimension(:,:) :: y_newton! the values
logical :: do_numerical_jacobian
integer :: liwork_newton, lwork_newton, lid_newton, lrd_newton, which_decsol
integer, dimension(:), pointer :: iwork_newton
double precision, dimension(:), pointer :: work_newton
!real(qp), dimension(:), pointer :: qwork_newton
integer, dimension(:), pointer :: ipar_decsol_newton !(lid_newton)
double precision, dimension(:), pointer :: rpar_decsol_newton !(lrd_newton)
double precision, dimension(:), pointer :: AF1
logical :: first_step, nonconv, numerical_jacobian, doing_jacobian
double precision :: tol_correction_norm, tol_max_correction, tol_residual_norm, epsder, &
dt1_dx0, dt1_dx1, dt1_dx2, dt2_dx0, dt2_dx1, dt2_dx2
integer :: matrix_type, matrix_type_current
double precision :: q !Energy release (erg/g) for finding CJ point
double precision :: q_hug !Energy release (erg/g) while calculating hugoniots
double precision :: v_det !detonation velocity
double precision :: xrho_hug, xt_hug !Multipliers (eg. xrho = rho/rho0)
double precision :: xrho, xt, xd !Multipliers (eg. xrho = rho/rho0)
double precision :: rho_cj, t_cj, p_cj, e_cj, v_cj!CJ point thermodynamic conditions
double precision :: rho_neumann, t_neumann, p_neumann, e_neumann, cs_neumann !Neumann point thermodynamic conditions
!Vector for the assumed final composition in the CJ calculation
double precision, pointer, dimension(:) :: xa_end
!Vector for the composition in the Hugoniot calculation
double precision, pointer, dimension(:) :: xa_hug
!End Newton solver variables
!-------------------------------------------------------------------------------------
!Add all the necessary shared data up here (eg. chem, net, rate info, etc.)
integer :: ierr, handle, which_rates_choice, num_reactions, species, num_vars
double precision, pointer, dimension(:) :: vars !(num_vars)
integer, pointer :: which_rates(:), chem_id(:), net_iso(:)
character (len=256) :: my_mesa_dir, net_file
integer, parameter :: file_path_length = 1024
logical :: dbg !Whether to turn debugging output on or not
!type (Net_General_Info), pointer :: g !Allocated at end of setup_net
!EOS variables:
!Common named variables:
double precision, pointer :: dabar_dx(:), dzbar_dx(:), dmc_dx(:)
integer :: info
integer :: eos_handle !ID number for calling the EOS module
character (len=file_path_length) :: eos_file_prefix !Which EOS tables to use
logical :: use_cache
double precision :: zm !mass fraction of metals, Z
double precision :: Pgas, logPgas
double precision :: dlnRho_dlnPgas_const_T
double precision :: dlnRho_dlnT_const_Pgas
double precision, dimension(num_eos_basic_results) :: res !Basic EOS result array
double precision :: d_dlnRho_const_T(num_eos_basic_results) !Basic EOS derivs array
double precision :: d_dlnT_const_Rho(num_eos_basic_results) !Basic EOS derivs array
double precision :: d_dabar_const_TRho(num_eos_basic_results) !Basic EOS result array
double precision :: d_dzbar_const_TRho(num_eos_basic_results) !Basic EOS result array
double precision, dimension(num_helm_results) :: res_helm !HELM EOS array
!Specific variables for the burn inlist:
double precision :: rho0, t0, p0, cs0, g0 !Initial thermodynamic conditions
double precision :: burn_rho, logRho, burn_t, burn_P, logT, burn_time, burn_u, burn_e
integer, parameter :: max_num_isos_for_Xinit = 100
character(len=iso_name_length) :: names_of_isos_for_Xinit(max_num_isos_for_Xinit)
character(len=iso_name_length) :: names_of_isos_for_Xcj(max_num_isos_for_Xinit)
character(len=iso_name_length) :: cj_final_iso, cj_final_iso2
double precision :: values_for_Xinit(max_num_isos_for_Xinit)
double precision :: values_for_Xcj(max_num_isos_for_Xinit)
double precision :: h_scale, uy_init
integer :: num_isos_for_Xinit, num_isos_for_Xcj
logical :: use_solar
logical :: do_constp, do_znd, do_blowout, do_curvature, do_neumann, do_sweep
logical :: do_blowout_local, do_h_search, do_lznd_vdet, do_reconstruct_lznd_vdet
logical :: do_vdet_search, use_rc_hs_scaling, use_uy_ux_ratio, use_he_clavin
logical :: use_const_uy
logical :: do_cj !Whether to integrate using the calculated CJ velocity
logical :: do_rho_sweep
logical :: do_lznd_wd
logical :: do_pathological, do_pathological_init
logical :: do_cjstate_only, do_cjstate_only2 !Only calculate the CJ state - don't do burning
logical :: wd_env_use_le !Use Lane-Emden solver for envelope (polytropes only)
logical :: wd_env_use_mesa !Use MESA EOS to integrate stellar structure equations
logical :: use_variable_linearization_ratio
!double precision :: n_le !Polytrope index, P = k_le*rho**(1+1/n_le)
double precision :: env_rho_min, env_rho_max !Limit on rho0 in WD envelope
double precision :: m_env_min, m_env_max !Bounds on envelope mass to use in do_lznd_wd
double precision :: shock_lead_hp_frac !Fraction of pressure scale height at envelope base where the leading point on the detonation front is
double precision :: pathological_linearization_ratio !Ratio of current x coordinate to use for linearization around pathological point
double precision :: sonic_limit, sonic_limit_pathological !When to cut off integration (mach number)
double precision :: d_hs_scaling !d = d_hs_scaling*h_scale
double precision :: rho_sweep_T0 !Initial temerature (for calculating scale height)
double precision :: rho_sweep_grav !cm/s^2 (M_sun in R_earth is 3.3d8 cm/s^2)
double precision :: rho_sweep_log_min !Lowest density to use
double precision :: rho_sweep_log_max !Highest density to use
integer :: rho_sweep_num_steps !Number of steps in density to take
integer :: j_curve !0: plane parallel, 1: cylindrical, 2: spherical
double precision :: uy_ux_ratio !Ratio used for uy_init = ux_init*uy_ux_ratio
double precision :: rc_hs_factor !R_c = rc_hs_factor*H_s (~3/5, empirically)
double precision :: l_burn_factor !Fraction of q_tot to use for defining l_burn
double precision :: burn_constPgas !Actual Pgas to use in a constant pressure burn
double precision :: h_search_vdet !Fixed detonation velocity to use in search
double precision :: h_search_bracket_low, h_search_bracket_high !search range for H
integer :: h_search_numsteps !Max number of steps to try when searching for H
double precision :: h_search_tol !H accepted if deltaH/H_prev < h_search_tol
double precision :: h_search_xmax !Max location to integrate to in each step
double precision :: vdet_search_h_scale !Fixed scale height parameter to use in v_det search
double precision :: vdet_search_bracket_low, vdet_search_bracket_high !search range for v_det
integer :: vdet_search_numsteps !Max number of steps to try when searching for v_det
double precision :: vdet_search_tol !v_det accepted if delta(v_det)/v_det_prev < v_det_search_tol
double precision :: vdet_search_xmax !Max location to integrate to in each step
double precision :: rtol_init, atol_init
!Variables for interacting with the net module:
!(pointers here will be allocated in the do1_net_burn subroutine)
integer :: screening_mode
integer :: caller_id
logical :: reuse_given_rates
double precision, pointer, dimension(:) :: xa !(species)
double precision, pointer, dimension(:) :: Y_mass !(species)
double precision :: eta, d_eta_dlnT, d_eta_dlnRho
double precision :: t_start, t_end
double precision, pointer, dimension(:) :: d_eps_nuc_dx !(species)
double precision, pointer, dimension(:) :: rate_factors !(num_reactions)
double precision :: weak_rate_factor
double precision :: xh, xhe
double precision :: abar, zbar, z2bar, ye
double precision :: xsum
double precision :: mass_correction
double precision :: eps_nuc, d_eps_nuc_dRho, d_eps_nuc_dT
double precision :: theta_e_for_graboske_et_al
double precision, pointer, dimension(:) :: eps_nuc_categories !(num_categories)
double precision :: eps_neu_total
double precision, pointer, dimension(:) :: dxdt !(species)
double precision, pointer, dimension(:) :: d_dxdt_dRho !(species)
double precision, pointer, dimension(:) :: d_dxdt_dT !(species)
double precision, pointer, dimension(:,:) :: d_dxdt_dx !(species,species)
double precision :: approx_abar
double precision :: approx_zbar
integer :: lwork_net
double precision, pointer :: work_net(:) ! (lwork_net)
!std_reaction_Qs, etc. are in rates_def
integer :: num_times ! ending time is times(num_times); starting time is 0
double precision, pointer :: times(:) ! (num_times)
real(dp), dimension(:), pointer :: log10Ts_f1, log10Rhos_f1, etas_f1, log10Ps_f1
!(4,numtimes) interpolant for log10T(time), log10Rho(time), eta(time), log10Ps(time):
real(dp), dimension(:,:), pointer :: log10Ts_f, log10Rhos_f, etas_f, log10Ps_f
double precision, pointer :: dxdt_source_term(:)
!Other utility variables for the burn:
double precision :: q_init !For computing q_bind during ZND integration
double precision :: mass_flux, mom_flux, energy_flux, rayleigh !Consistency checks
double precision :: dP_dx, dE_dx, dq_dx, dEtot_dx, dEtot_dx_eqn !Consistency checks
double precision :: m_c, r_wd !mass & radius of WD (for computing g and H_s)
double precision :: grav_init !Gravitational acceleration used in blowout (cm/s^2)
double precision :: r_curve !Radius of curvature to use in ZND equations
double precision :: delta_y_init !Initital length scale for computing dP/dy
double precision :: sweep_min_mach, sweep_max_mach !Bounds for v_det if do_sweep
integer :: num_steps !How many x-steps to output the integration
integer :: sweep_znd_iters !How many steps to take in v_det
integer :: sys_time_begin, sys_time_end, clock_rate !Variables for timing the integration
double precision :: computation_time !Actual computation time
logical :: jacobian_out !Whether or not to print out the Jacobian during solves
character (len=file_path_length) :: output_profile_name, output_sweep_name, &
reconstruct_lznd_vdet_infile, reconstruct_lznd_vdet_outfile
double precision :: sonic_loc !Location where we hit the sonic point (or max ux/cs)
logical :: gone_sonic !Whether we hit a sonic point during the integration
double precision :: linearization_length, pathological_loc, max_mach, l_burn, q_tot
contains
subroutine read_inlist
implicit none
character(len=file_path_length) :: filename
!Insanity - if I have exactly 84 elements (cutoff at cj_final_iso), then I get
!a segfault during rates_init()...
namelist /inlist_znd/ t0, rho0, &
my_mesa_dir, net_file, burn_rho, burn_t, burn_u, burn_time, m_c, r_wd, &
use_solar, num_isos_for_Xinit, names_of_isos_for_Xinit, values_for_Xinit, &
num_steps, which_solver, do_constp, do_znd, do_cj, jacobian_out, &
output_profile_name, ijac, do_blowout, h_scale, v_det, do_neumann, &
output_sweep_name, do_sweep, sweep_znd_iters, uy_init, grav_init, &
do_curvature, r_curve, do_blowout_local, delta_y_init, &
do_h_search, h_search_bracket_low, h_search_bracket_high, h_search_numsteps, &
h_search_tol, h_search_xmax, h_search_vdet, do_lznd_vdet, sweep_min_mach, &
sweep_max_mach, do_reconstruct_lznd_vdet, reconstruct_lznd_vdet_infile, &
reconstruct_lznd_vdet_outfile, &
do_vdet_search, vdet_search_bracket_low, vdet_search_bracket_high, &
vdet_search_numsteps, vdet_search_tol, vdet_search_xmax, &
vdet_search_h_scale, l_burn_factor, use_rc_hs_scaling, rc_hs_factor, &
j_curve, use_uy_ux_ratio, uy_ux_ratio, use_he_clavin, use_const_uy, &
do_rho_sweep, d_hs_scaling, rho_sweep_T0, rho_sweep_grav, &
rho_sweep_log_min, rho_sweep_log_max, rho_sweep_num_steps, do_pathological, &
sonic_limit, sonic_limit_pathological, pathological_linearization_ratio, &
do_lznd_wd, shock_lead_hp_frac, m_env_min, m_env_max, env_rho_min, &
env_rho_max, wd_env_use_le, n_le, use_variable_linearization_ratio, &
wd_env_use_mesa, cj_final_iso, &
num_isos_for_Xcj, names_of_isos_for_Xcj, values_for_Xcj, &
max_steps, rtol_init, atol_init, do_cjstate_only, do_cjstate_only2
filename = 'inlist_znd'
dbg = .false.
! set defaults:
!-----------------------------------------------------------------------------
my_mesa_dir = ''
!data_dir = '/Users/Kevin/mesa/data' !MESA data location
net_file = 'basic.net' !Which nuclear net to use
output_profile_name='./diagnosis_runs/rho0_1d5_t0_1d8-he4_to_c12.data'
cj_final_iso = 'ni56'
rho0 = 1d6
t0 = 1d8
m_c = msun
r_wd = r_earth
grav_init = 0d8 !cm/s^2
!burn_rho = 1d2 !g/cc
!burn_t = 2d7 !K
burn_time = 1d7 !sec
!burn_u = 3.75d8 !cm/s (1.5d9/4)
!l_burn = post-shock distance over which 95% of energy is released
l_burn_factor = 0.95
!Whether or not to use the analytic Jacobian in the ZND integrator:
ijac = 0 !0: finite differences, 1: analytic
!Equally spaced in log(x) for sweeping through position to make a profile for
!a single detonation:
num_steps = 1000
do_cjstate_only = .false.
!Whether or not to do a const pressure burn (as opposed to one-zone):
do_constp = .false.
!Whether or not to use the ZND jacobian and solve for post-shock structure
do_znd = .true.
!Whether or not to integrate using the calculated CJ velocity
do_cj = .true.
!Whether to use 1D blowout equations in ZND calculation
do_blowout = .false.
h_scale = 1d8 !Scale height for blowout calculation (in cm)
uy_init = 0d0 !Initial vertical velocity in blowout calculation (cm/s)
!Whether to use a user-specified detonation velocity & integrate from the Neumann pt.
do_neumann = .false.
v_det = 1.52d9 !User-specified detonation velocity
!Whether to use ZND equations assuming a steady curvature term:
do_curvature = .false.
r_curve = 1d8 !Constant radius of curvature to use
!Whether or not to do blowout (using the local prescription for expansion):
do_blowout_local = .false.
delta_y_init = 1d0 !cm
!Whether to perform a sweep over detonation velocities (outputting sonic pts.)
do_sweep = .false.
output_sweep_name='./blowout_runs/vdet_sweeps/r1d5_t1d8_he90_c10_hs1d6.data'
!Number of steps in v_det when do_sweep = .true.
sweep_znd_iters = 10
!Whether or not to do a search for H_scale value in blowout, given a v_det
do_h_search = .false.
h_search_vdet = 1.05d9 !cm/s
h_search_bracket_low = 1d5 !cm
h_search_bracket_high = 1d9 !cm
h_search_numsteps = 100
h_search_tol = 1d-2
h_search_xmax = 1d10 !cm
wd_env_use_le = .false.
n_le = 1.5 !Polytrope index, P = k_le*rho**(1+1/n_le)
wd_env_use_mesa = .true.
jacobian_out = .false.
which_solver = ros3pl_solver
!Abundance initialization will take place in initialize()
!-----------------------------------------------------------------------------
open(unit=10, file=trim(filename), action='read', delim='quote', iostat=ierr)
if (ierr /= 0) then
write(*, *) 'Failed to open control namelist file ', trim(filename)
stop 1
else
read(10, nml=inlist_znd, iostat=ierr)
close(10)
write(*, nml=inlist_znd)
if (ierr /= 0) then
write(*, *) 'Failed while trying to read control namelist file ',&
trim(filename)
write(*, '(a)') &
'The following runtime error message might help you find the problem'
write(*, *)
open(unit=10, file=trim(filename), action='read', delim='quote', status='old', iostat=ierr)
read(10, nml=inlist_znd)
close(10)
stop 1
end if
end if
do_pathological_init = do_pathological
!Check a few flag cases:
if(do_znd.and.do_constp) then
write(*,*) 'Can only choose either do_znd = .true. or do_constp = .true'
stop 1
endif
end subroutine read_inlist
subroutine initialize
use const_lib, only: const_init
use chem_lib, only: chem_init
!use reaclib_lib, only: reaclib_init
!use weak_lib, only: weak_init
use rates_lib, only: rates_init
!use kap_lib, only : kap_init
use net_lib, only : net_init
!Opacity options
character (len=256) :: kappa_file_prefix = 'gs98' !or eg. 'gn93' or 'gs98' or 'gn93_af94'
character (len=256) :: kappa_CO_prefix = 'gn93_co'
character (len=256) :: kappa_lowT_prefix = 'lowT_fa05_gs98' !or eg. 'lowT_Freedman11'
double precision :: kappa_blend_logT_upper_bdy = 4.1d0
double precision :: kappa_blend_logT_lower_bdy = 3.93d0
double precision :: kappa_type2_logT_lower_bdy = 0 ! use default
logical :: use_cache = .true.
!my_mesa_dir = '/Users/Kevin/mesa'
!EOS options:
eos_file_prefix = 'mesa'
use_cache = .true.
ierr = 0
call crlibm_init()
call const_init(my_mesa_dir,ierr)
!Initialize my Lane-Emden solver:
call lane_emden_init()
!Initialize my WD envelope solver
call init_mesa_modules()
call wd_init()
call chem_init('isotopes.data', ierr)
if (ierr /= 0) then
write(*,*) 'chem_init failed'
return
end if
call eos_init(eos_file_prefix, '', '', '', use_cache, info)
if (info /= 0) then
write(*,*) 'eos_init failed in Setup_eos'
stop 1
end if
write(*,*) 'loading eos tables...'
eos_handle = alloc_eos_handle(info)
if (info /= 0) then
write(*,*) 'failed trying to allocate eos handle'
stop 1
end if
write(*,*) '1'
!call reaclib_init(ierr)
!if (ierr /= 0) then
! write(*,*) 'reaclib_init failed'
! return
!end if
!write(*,*) '2'
!call weak_init('', ierr)
!if (ierr /= 0) then
! write(*,*) 'weak_init failed'
! return
!end if
!write(*,*) '3'
call rates_init('reactions.list', '', .false., '', '', '', ierr)
if (ierr /= 0) then
write(*,*) 'rates_init failed'
return
end if
write(*,*) '4'
call net_init(ierr)
if (ierr /= 0) then
write(*,*) 'net_init failed'
return
end if
write(*,*) '5'
!call kap_init(kappa_file_prefix, kappa_CO_prefix, kappa_lowT_prefix, &
! kappa_blend_logT_upper_bdy, kappa_blend_logT_lower_bdy, &
! kappa_type2_logT_lower_bdy, use_cache, '', ierr)
!if (ierr /= 0) then
! write(*,*) 'kap_init failed'
! return
!end if
end subroutine initialize
subroutine setup_net
!use net_lib
!use rates_def, only: rates_reaction_id_max
ierr = 0
handle = alloc_net_handle(ierr)
if (ierr /= 0) then
write(*,*) 'alloc_net_handle failed'
return
end if
call net_start_def(handle, ierr)
if (ierr /= 0) then
write(*,*) 'net_start_def failed'
return
end if
write(*,*) 'load ' // trim(net_file)
! read_net_file first tries opening the filename in the current directory.
! if doesn't find that file, then tries the data_dir from the call on net_init.
! i.e., looks for <data_dir>/net_data/nets/<filename>
! check net_data/nets/README for info about net files.
call read_net_file(net_file, handle, ierr)
if (ierr /= 0) then
write(*,*) 'read_net_file failed ', trim(net_file)
return
end if
call net_finish_def(handle, ierr)
if (ierr /= 0) then
write(*,*) 'net_finish_def failed'
return
end if
!Turn off the high-T limits on reaction rates to make aprox13 work:
!call net_turn_off_T_limits(handle, ierr)
allocate(which_rates(rates_reaction_id_max))
which_rates(:) = which_rates_choice
call net_set_which_rates(handle, which_rates, ierr)
if (ierr /= 0) then
write(*,*) 'net_set_which_rate_f17pg failed'
return
end if
call net_setup_tables(handle, 'rate_tables', '', ierr)
if (ierr /= 0) then
write(*,*) 'net_setup_tables failed'
return
end if
species = net_num_isos(handle, ierr)
if (ierr /= 0) then
write(*,*) 'failed in net_num_isos'
return
end if
!Here we're adding to the dimension of the system
!Use species + 3 as the default, and species + 5 to turn on solving the
!dP/dx and dE/dx equations explicitly for consistency checks
if(do_blowout) then
num_vars = species + 5 !Add scale height & vertical velocity
else if (do_blowout_local) then
num_vars = species + 6 !Add thickness, vertical velocity, and delta_y
else
num_vars = species + 3
endif
!If we're using my prescription of curvature then add a variable
if(do_curvature.and.(.not.use_he_clavin)) then
num_vars = num_vars + 1
endif
allocate(rtol(num_vars), atol(num_vars))
call get_chem_id_table_ptr(handle, chem_id, ierr)
if (ierr /= 0) then
write(*,*) 'failed in get_chem_id_table_ptr'
return
end if
call get_net_iso_table_ptr(handle, net_iso, ierr)
if (ierr /= 0) then
write(*,*) 'failed in get_net_iso_table_ptr'
return
end if
num_reactions = net_num_reactions(handle, ierr)
if (ierr /= 0) then
write(*,*) 'failed in net_num_reactions'
return
end if
lwork_net = net_work_size(handle, ierr)
if (ierr /= 0) then
write(*,*) 'failed in net_work_size'
return
end if
allocate(work_net(lwork_net))
write(*,*) 'species:',species
write(*,*) 'num_reactions:',num_reactions
!ierr = 0
!call get_net_ptr(handle, g, ierr)
end subroutine setup_net
!Subroutine to output the Hugoniot curve (in the P-V plane) given a final
!composition (initial composition is taken to be what was specified in the inlist).
!Currently, the final composition is 100% whatever isotope final_species is
!(eg. 'ni56' or 'c12')
!Add a flag, is_initial_state to calculate the q=0 hugoniot (and don't use
!final_species) in this case since it will be a mixture in general
subroutine output_hugoniot(io, filename, is_initial_state, final_species)
implicit none
integer, intent(in) :: io
character (len=256), intent(in) :: filename, final_species
logical, intent(in) :: is_initial_state
double precision :: p0, e0 !Initial values
double precision :: rho, t, p, e !Shocked values
integer :: i, j
open(unit=io,file=trim(filename))
!First, set up all the variables needed for the Newton solver
!Newton begin-----------------------------------------------------------------
!Follow mesa/num/test/src/test_newton.f and only allocate the 1d variables (just keep the
!others as pointers to them - no need to allocate/deallocate them as well)
!allocate(equ_newton(nvar_hug,nz), x_newton(nvar_hug,nz), xold_newton(nvar_hug,nz),&
! dx_newton(nvar_hug,nz), xscale_newton(nvar_hug,nz), y_newton(ldy, nsec), stat=ierr)
!if (ierr /= 0) stop 1
allocate(equ1d(neq_hug), x1d(neq_hug), xold1d(neq_hug), dx1d(neq_hug), &
xscale1d(neq_hug), y1d(ldy*nsec), stat=ierr)
if (ierr /= 0) stop 1
x_newton(1:nvar_hug,1:nz) => x1d(1:neq_hug)
xold_newton(1:nvar_hug,1:nz) => xold1d(1:neq_hug)
dx_newton(1:nvar_hug,1:nz) => dx1d(1:neq_hug)
equ_newton(1:nvar_hug,1:nz) => equ1d(1:neq_hug)
xscale_newton(1:nvar_hug,1:nz) => xscale1d(1:neq_hug)
y_newton(1:ldy,1:nsec) => y1d(1:ldy*nsec)
numerical_jacobian = .false.
which_decsol = lapack
call lapack_work_sizes(neq_hug, lrd_newton, lid_newton)
allocate(rpar_decsol_newton(lrd_newton), ipar_decsol_newton(lid_newton), stat=ierr)
if (ierr /= 0) stop 1
first_step = .true.
!doing_jacobian = .false.
matrix_type = square_matrix_type
call newton_work_sizes(m1_hug, m2_hug, nvar_hug, nz, nsec, matrix_type, &
lwork_newton, liwork_newton, ierr)
if (ierr /= 0) stop 1
allocate(work_newton(lwork_newton), iwork_newton(liwork_newton), stat=ierr)
if (ierr /= 0) stop 1
work_newton = 0
iwork_newton = 0
!qwork_newton = 0
!iwork_newton(i_try_really_hard) = 1 ! 1: try really hard for first model
iwork_newton(i_model_number) = 1
iwork_newton(i_max_tries) = 10000
iwork_newton(i_itermin) = 2
!iwork_newton(i_max_iterations_for_jacobian) = 2
!iwork_newton(i_debug) = 1
! upper limit on magnitude of average scaled correction:
tol_correction_norm = 1d99 ! lower this to decrease our accuracy
work_newton(r_tol_max_correction) = 1d-6
work_newton(r_tol_residual_norm) = 1d-6
epsder = 1d-12 ! relative variation to compute derivatives
!tol_residual_norm = 1d1
!tol_max_correction = 1d99
!Newton end -------------------------------------------------------------------
!Initial composition binding energy:
q_init = avo*mev_to_ergs*sum(xa*chem_isos% binding_energy(chem_id(1:species))/&
chem_isos% W(chem_id(1:species)))
if(.not.is_initial_state) then
!Final composition:
allocate(xa_hug(species))
xa_hug = 0d0
num_isos_for_Xinit = 1
values_for_Xinit = 0d0
!names_of_isos_for_Xinit(1:num_isos_for_Xinit) = (/'ni56'/)
names_of_isos_for_Xinit(1:num_isos_for_Xinit) = (/trim(final_species)/)
values_for_Xinit(1:num_isos_for_Xinit) = (/1d0/)
values_for_Xinit = values_for_Xinit/sum(values_for_Xinit) !Normalize
q_hug = 0d0
write(*,*) 'Final composition in Hugoniot calculation:'
do i=1,num_isos_for_Xinit
j = get_nuclide_index(names_of_isos_for_Xinit(i))
write(*,*) 'Index in chem_isos: ',j
write(*,*) names_of_isos_for_Xinit(i), values_for_Xinit(i)
write(*,*) 'check index (name should match chem_isos result above): ',&
chem_isos% name(j)
xa_hug(net_iso(j)) = values_for_Xinit(i)
q_hug = q_hug + avo*mev_to_ergs*xa_hug(net_iso(j))*&
chem_isos% binding_energy(j)/chem_isos% W(j)
end do
write(*,*)
q_hug = q_hug - q_init
else
allocate(xa_hug(species))
xa_hug = xa
q_hug = 0d0
endif
write(*,*) 'q_hug:', q_hug
!Loop over the densities to get the Hugoniot curve
do i=1,1000
xrho_hug = 1d0+(4.8d0*i/1000)
xt_hug = 3d9/t0
xold_newton(:,1) = (/ xt_hug /) ! starting model (xt)
!write(*,*)
!write(*,'(a15,3ES15.5)') 'guess:', xold_newton(:,1)
dx_newton(:,1) = 0d0
!dx_newton(:,1) = (/ rho_hug/10, t_hug/10 /)
x_newton = xold_newton + dx_newton
AF1 => null()
call newton(&
nz, nvar_hug, x1d, xold1d, &
matrix_type, m1_hug, m2_hug, lapack_decsol, null_decsolblk, &
lrd_newton, rpar_decsol_newton, lid_newton, ipar_decsol_newton, which_decsol, &
tol_correction_norm, &
set_primaries_hug, set_secondaries_hug, default_set_xscale, &
default_Bdomain, default_xdomain, eval_equations_hug, &
size_equ, sizeB, default_inspectB, &
enter_setmatrix_hug, exit_setmatrix, failed_in_setmatrix, default_force_another_iter, &
xscale1d, equ1d, ldy, nsec, y1d, work_newton, lwork_newton, iwork_newton, &
liwork_newton, AF1, &
lrpar, rpar, lipar, ipar, &
nonconv, ierr)
if (ierr /= 0) then
write(*,*) 'ierr = ',ierr
stop 50
endif
if (nonconv) then
write(*,*) 'hug solver failed to converge'
write(*,*) 'x_newton: ', x_newton
stop 2
end if
rho = xrho_hug*rho0
t = x_newton(1,1)*t0
logRho = log10(rho)
logT = log10(t)
call eosDT_get(eos_handle, Zm, Xh, abar, zbar, species, chem_id, net_iso, xa_hug, &
rho, logRho, T, logT, res, d_dlnRho_const_T, d_dlnT_const_Rho, &
d_dabar_const_TRho, d_dzbar_const_TRho, ierr)
e = exp(res(i_lnE))
p = exp(res(i_lnPgas)) + 1/3d0*crad*t**4
write(io,*) rho, t, p
end do
close(io)
if(associated(AF1)) deallocate(AF1)
deallocate(equ1d, x1d, xold1d, dx1d, xscale1d, y1d, stat=ierr)
deallocate(work_newton, iwork_newton, stat=ierr)
!deallocate(equ_newton, x_newton, xold_newton, dx_newton, &
! xscale_newton, y_newton, stat=ierr)
deallocate(rpar_decsol_newton, ipar_decsol_newton, stat=ierr)
deallocate(xa_hug)
end subroutine output_hugoniot
!Subroutine to call the newton solver and find the CJ conditions (density,
!temperature, and detonation velocity) given the ambient conditions and a
!composition (this currently assumes a final state of pure 56Ni)
!We'll already have created the composition vector xa(:)
subroutine solve_cj
implicit none
double precision :: p0, e0, logRho, logT, mu0
integer :: i,j !Loop variables
if(.not.associated(xa)) then
write(*,*) 'Composition vector xa(:) not initialized before CJ call'
write(*,*) 'Try again with a valid initial compostion'
stop 1
endif
!First, set up all the variables needed for the Newton solver
!Newton begin-----------------------------------------------------------------
!Follow mesa/num/test/src/test_newton.f and only allocate the 1d variables (just keep the
!others as pointers to them - no need to allocate/deallocate them as well)
!allocate(equ_newton(nvar,nz), x_newton(nvar,nz), xold_newton(nvar,nz),&
! dx_newton(nvar,nz), xscale_newton(nvar,nz), y_newton(ldy, nsec), stat=ierr)
!if (ierr /= 0) stop 1
allocate(equ1d(neq), x1d(neq), xold1d(neq), dx1d(neq), &
xscale1d(neq), y1d(ldy*nsec), stat=ierr)
if (ierr /= 0) stop 1
x_newton(1:nvar,1:nz) => x1d(1:neq)
xold_newton(1:nvar,1:nz) => xold1d(1:neq)
dx_newton(1:nvar,1:nz) => dx1d(1:neq)
equ_newton(1:nvar,1:nz) => equ1d(1:neq)
xscale_newton(1:nvar,1:nz) => xscale1d(1:neq)
y_newton(1:ldy,1:nsec) => y1d(1:ldy*nsec)
numerical_jacobian = .false.
which_decsol = lapack
call lapack_work_sizes(neq, lrd_newton, lid_newton)
allocate(rpar_decsol_newton(lrd_newton), ipar_decsol_newton(lid_newton), stat=ierr)
if (ierr /= 0) stop 1
first_step = .true.
!doing_jacobian = .false.
matrix_type = square_matrix_type
call newton_work_sizes(m1, m2, nvar, nz, nsec, matrix_type, &
lwork_newton, liwork_newton, ierr)
if (ierr /= 0) stop 1
allocate(work_newton(lwork_newton), iwork_newton(liwork_newton), stat=ierr)
if (ierr /= 0) stop 1
work_newton = 0
iwork_newton = 0
!qwork_newton = 0
!iwork_newton(i_try_really_hard) = 1 ! 1: try really hard for first model
iwork_newton(i_model_number) = 1
iwork_newton(i_max_tries) = 500
iwork_newton(i_itermin) = 2
!iwork_newton(i_max_iterations_for_jacobian) = 5
!iwork_newton(i_debug) = 1
! upper limit on magnitude of average scaled correction:
tol_correction_norm = 1d99 ! lower this to decrease our accuracy
work_newton(r_tol_max_correction) = 1d-4
work_newton(r_tol_residual_norm) = 1d-4
epsder = 1d-12 ! relative variation to compute derivatives
!tol_residual_norm = 1d1
!tol_max_correction = 1d99
!Newton end -------------------------------------------------------------------
!Next, set up the final composition and figure out the total q released in
!a detonation that burns all the way to this composition
allocate(xa_end(species))
xa_end = 0d0
!Initial composition binding energy:
q_init = avo*mev_to_ergs*sum(xa*chem_isos% binding_energy(chem_id(1:species))/&
chem_isos% W(chem_id(1:species)))
!write(*,*) 'q_init',q_init
!Final composition:
!(old - hardcoded composition):
!num_isos_for_Xcj = 1
!values_for_Xcj = 0d0
!names_of_isos_for_Xcj(1:num_isos_for_Xcj) = (/cj_final_iso/)
!values_for_Xcj(1:num_isos_for_Xcj) = (/1d0/)
values_for_Xcj = values_for_Xcj/sum(values_for_Xcj) !Normalize
q = 0d0
write(*,*) 'Final composition in CJ calculation:'
do i=1,num_isos_for_Xcj
j = get_nuclide_index(names_of_isos_for_Xcj(i))
write(*,*) 'Index in chem_isos: ',j
write(*,*) names_of_isos_for_Xcj(i), values_for_Xcj(i)
write(*,*) 'check index (name should match chem_isos result above): ',&
chem_isos% name(j)
xa_end(net_iso(j)) = values_for_Xcj(i)
!This doesn't work for some reason, so use the next line after the do loop..