diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index d61c42b1af..6a42fcff1e 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -10,14 +10,34 @@ module m_chemistry use m_thermochem, only: & num_species, molecular_weights, get_temperature, get_net_production_rates, & - gas_constant, get_mixture_molecular_weight + get_mole_fractions, get_species_binary_mass_diffusivities, & + get_species_mass_diffusivities_mixavg, gas_constant, get_mixture_molecular_weight, & + get_mixture_energy_mass, get_mixture_thermal_conductivity_mixavg, get_species_enthalpies_rt, & + get_mixture_viscosity_mixavg use m_global_parameters implicit none + type(int_bounds_info) :: isc1, isc2, isc3 + !$acc declare create(isc1, isc2, isc3) + + integer, dimension(3) :: offsets + !$acc declare create(offsets) contains + subroutine compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L, Re_R) + + real(wp), intent(inout) :: T_L, T_R, Re_L, Re_R + real(wp), dimension(num_species), intent(inout) :: Ys_R, Ys_L + + call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L) + call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R) + Re_L = 1.0_wp/Re_L + Re_R = 1.0_wp/Re_R + + end subroutine compute_viscosity_and_inversion + subroutine s_compute_q_T_sf(q_T_sf, q_cons_vf, bounds) ! Initialize the temperature field at the start of the simulation to @@ -130,4 +150,145 @@ contains end subroutine s_compute_chemistry_reaction_flux + subroutine s_compute_chemistry_diffusion_flux(idir, q_prim_qp, flux_src_vf, irx, iry, irz) + + type(scalar_field), dimension(sys_size), intent(in) :: q_prim_qp + type(scalar_field), dimension(sys_size), intent(inout) :: flux_src_vf + type(int_bounds_info), intent(in) :: irx, iry, irz + + integer, intent(in) :: idir + + real(wp), dimension(num_species) :: Xs_L, Xs_R, Xs_cell, Ys_L, Ys_R, Ys_cell + real(wp), dimension(num_species) :: mass_diffusivities_mixavg1, mass_diffusivities_mixavg2 + real(wp), dimension(num_species) :: mass_diffusivities_mixavg_Cell, dXk_dxi, h_l, h_r, h_k + real(wp), dimension(num_species) :: Mass_Diffu_Flux + real(wp) :: Mass_Diffu_Energy + real(wp) :: MW_L, MW_R, MW_cell, Rgas_L, Rgas_R, T_L, T_R, P_L, P_R, rho_L, rho_R, rho_cell, rho_Vic + real(wp) :: lambda_L, lambda_R, lambda_Cell, dT_dxi, grid_spacing + + integer :: x, y, z, i, n, eqn + integer, dimension(3) :: offsets + + isc1 = irx; isc2 = iry; isc3 = irz + + !$acc update device(isc1, isc2, isc3) + + if (chemistry) then + ! Set offsets based on direction using array indexing + offsets = 0 + offsets(idir) = 1 + + !$acc parallel loop collapse(3) gang vector default(present) copyin(offsets) & + !$acc private(Ys_L,Ys_R,Ys_cell,Xs_L,Xs_R,mass_diffusivities_mixavg1,mass_diffusivities_mixavg2,mass_diffusivities_mixavg_Cell,h_l,h_r,Xs_cell,h_k,dXk_dxi,Mass_Diffu_Flux) + do z = isc3%beg, isc3%end + do y = isc2%beg, isc2%end + do x = isc1%beg, isc1%end + ! Calculate grid spacing using direction-based indexing + select case (idir) + case (1) + grid_spacing = x_cc(x + 1) - x_cc(x) + case (2) + grid_spacing = y_cc(y + 1) - y_cc(y) + case (3) + grid_spacing = z_cc(z + 1) - z_cc(z) + end select + + ! Extract species mass fractions + !$acc loop seq + do i = chemxb, chemxe + Ys_L(i - chemxb + 1) = q_prim_qp(i)%sf(x, y, z) + Ys_R(i - chemxb + 1) = q_prim_qp(i)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) + Ys_cell(i - chemxb + 1) = 0.5_wp*(Ys_L(i - chemxb + 1) + Ys_R(i - chemxb + 1)) + end do + + ! Calculate molecular weights and mole fractions + call get_mixture_molecular_weight(Ys_L, MW_L) + call get_mixture_molecular_weight(Ys_R, MW_R) + MW_cell = 0.5_wp*(MW_L + MW_R) + + call get_mole_fractions(MW_L, Ys_L, Xs_L) + call get_mole_fractions(MW_R, Ys_R, Xs_R) + + ! Calculate gas constants and thermodynamic properties + Rgas_L = gas_constant/MW_L + Rgas_R = gas_constant/MW_R + + P_L = q_prim_qp(E_idx)%sf(x, y, z) + P_R = q_prim_qp(E_idx)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) + + rho_L = q_prim_qp(1)%sf(x, y, z) + rho_R = q_prim_qp(1)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) + + T_L = P_L/rho_L/Rgas_L + T_R = P_R/rho_R/Rgas_R + + rho_cell = 0.5_wp*(rho_L + rho_R) + dT_dxi = (T_R - T_L)/grid_spacing + + ! Get transport properties + call get_species_mass_diffusivities_mixavg(P_L, T_L, Ys_L, mass_diffusivities_mixavg1) + call get_species_mass_diffusivities_mixavg(P_R, T_R, Ys_R, mass_diffusivities_mixavg2) + + call get_mixture_thermal_conductivity_mixavg(T_L, Ys_L, lambda_L) + call get_mixture_thermal_conductivity_mixavg(T_R, Ys_R, lambda_R) + + call get_species_enthalpies_rt(T_L, h_l) + call get_species_enthalpies_rt(T_R, h_r) + + ! Calculate species properties and gradients + !$acc loop seq + do i = chemxb, chemxe + h_l(i - chemxb + 1) = h_l(i - chemxb + 1)*gas_constant*T_L/molecular_weights(i - chemxb + 1) + h_r(i - chemxb + 1) = h_r(i - chemxb + 1)*gas_constant*T_R/molecular_weights(i - chemxb + 1) + Xs_cell(i - chemxb + 1) = 0.5_wp*(Xs_L(i - chemxb + 1) + Xs_R(i - chemxb + 1)) + h_k(i - chemxb + 1) = 0.5_wp*(h_l(i - chemxb + 1) + h_r(i - chemxb + 1)) + dXk_dxi(i - chemxb + 1) = (Xs_R(i - chemxb + 1) - Xs_L(i - chemxb + 1))/grid_spacing + end do + + ! Calculate mixture-averaged diffusivities + !$acc loop seq + do i = chemxb, chemxe + mass_diffusivities_mixavg_Cell(i - chemxb + 1) = & + (mass_diffusivities_mixavg2(i - chemxb + 1) + mass_diffusivities_mixavg1(i - chemxb + 1))/ & + 2.0_wp*(1.0_wp - Xs_cell(i - chemxb + 1))/(1.0_wp - Ys_cell(i - chemxb + 1)) + end do + + lambda_Cell = 0.5_wp*(lambda_R + lambda_L) + + ! Calculate mass diffusion fluxes + rho_Vic = 0.0_wp + Mass_Diffu_Energy = 0.0_wp + + !$acc loop seq + do eqn = chemxb, chemxe + Mass_Diffu_Flux(eqn - chemxb + 1) = rho_cell*mass_diffusivities_mixavg_Cell(eqn - chemxb + 1)* & + molecular_weights(eqn - chemxb + 1)/MW_cell*dXk_dxi(eqn - chemxb + 1) + rho_Vic = rho_Vic + Mass_Diffu_Flux(eqn - chemxb + 1) + Mass_Diffu_Energy = Mass_Diffu_Energy + h_k(eqn - chemxb + 1)*Mass_Diffu_Flux(eqn - chemxb + 1) + end do + + ! Apply corrections for mass conservation + !$acc loop seq + do eqn = chemxb, chemxe + Mass_Diffu_Energy = Mass_Diffu_Energy - h_k(eqn - chemxb + 1)*Ys_cell(eqn - chemxb + 1)*rho_Vic + Mass_Diffu_Flux(eqn - chemxb + 1) = Mass_Diffu_Flux(eqn - chemxb + 1) - rho_Vic*Ys_cell(eqn - chemxb + 1) + end do + + ! Add thermal conduction contribution + Mass_Diffu_Energy = lambda_Cell*dT_dxi + Mass_Diffu_Energy + + ! Update flux arrays + flux_src_vf(E_idx)%sf(x, y, z) = flux_src_vf(E_idx)%sf(x, y, z) - Mass_Diffu_Energy + + !$acc loop seq + do eqn = chemxb, chemxe + flux_src_vf(eqn)%sf(x, y, z) = flux_src_vf(eqn)%sf(x, y, z) - Mass_diffu_Flux(eqn - chemxb + 1) + end do + end do + end do + end do + end if + + end subroutine s_compute_chemistry_diffusion_flux + end module m_chemistry diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 8aceb2dfb4..3c40af2c73 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -531,6 +531,12 @@ contains & idwbuff(2)%beg:idwbuff(2)%end, & & idwbuff(3)%beg:idwbuff(3)%end)) end do + if (chem_params%diffusion .and. .not. viscous) then + @:ALLOCATE(flux_src_n(i)%vf(E_idx)%sf( & + & idwbuff(1)%beg:idwbuff(1)%end, & + & idwbuff(2)%beg:idwbuff(2)%end, & + & idwbuff(3)%beg:idwbuff(3)%end)) + end if end if else @@ -795,9 +801,15 @@ contains q_prim_qp%vf, & rhs_vf) call nvtxEndRange + ! RHS for diffusion + if (chemistry .and. chem_params%diffusion) then + call nvtxStartRange("RHS-CHEM-DIFFUSION") + call s_compute_chemistry_diffusion_flux(id, q_prim_qp%vf, flux_src_n(id)%vf, irx, iry, irz) + call nvtxEndRange + end if ! RHS additions for viscosity - if (viscous .or. surface_tension) then + if (viscous .or. surface_tension .or. chem_params%diffusion) then call nvtxStartRange("RHS-ADD-PHYSICS") call s_compute_additional_physics_rhs(id, & q_prim_qp%vf, & @@ -1414,20 +1426,46 @@ contains end do end if - !$acc parallel loop collapse(3) gang vector default(present) - do l = 0, p - do k = 0, n - do j = 0, m - !$acc loop seq - do i = momxb, E_idx - rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & - (flux_src_n(i)%sf(j - 1, k, l) & - - flux_src_n(i)%sf(j, k, l)) + if (surface_tension .or. viscous) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = momxb, E_idx + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(i)%sf(j - 1, k, l) & + - flux_src_n(i)%sf(j, k, l)) + end do end do end do end do - end do + end if + + if (chem_params%diffusion) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = chemxb, chemxe + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(i)%sf(j - 1, k, l) & + - flux_src_n(i)%sf(j, k, l)) + end do + + if (.not. viscous) then + rhs_vf(E_idx)%sf(j, k, l) = & + rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(E_idx)%sf(j - 1, k, l) & + - flux_src_n(E_idx)%sf(j, k, l)) + end if + end do + end do + end do + end if elseif (idir == 2) then ! y-direction @@ -1495,20 +1533,46 @@ contains end do else - !$acc parallel loop collapse(3) gang vector default(present) - do l = 0, p - do k = 0, n - do j = 0, m - !$acc loop seq - do i = momxb, E_idx - rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dy(k)* & - (flux_src_n(i)%sf(j, k - 1, l) & - - flux_src_n(i)%sf(j, k, l)) + + if (viscous .or. surface_tension) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = momxb, E_idx + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dy(k)* & + (flux_src_n(i)%sf(j, k - 1, l) & + - flux_src_n(i)%sf(j, k, l)) + end do end do end do end do - end do + end if + + if (chem_params%diffusion) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = chemxb, chemxe + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dy(k)* & + (flux_src_n(i)%sf(j, k - 1, l) & + - flux_src_n(i)%sf(j, k, l)) + end do + if (.not. viscous) then + rhs_vf(E_idx)%sf(j, k, l) = & + rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dy(k)* & + (flux_src_n(E_idx)%sf(j, k - 1, l) & + - flux_src_n(E_idx)%sf(j, k, l)) + end if + end do + end do + end do + end if end if ! Applying the geometrical viscous Riemann source fluxes calculated as average @@ -1581,20 +1645,45 @@ contains end do end if - !$acc parallel loop collapse(3) gang vector default(present) - do l = 0, p - do k = 0, n - do j = 0, m - !$acc loop seq - do i = momxb, E_idx - rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dz(l)* & - (flux_src_n(i)%sf(j, k, l - 1) & - - flux_src_n(i)%sf(j, k, l)) + if (viscous .or. surface_tension) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = momxb, E_idx + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dz(l)* & + (flux_src_n(i)%sf(j, k, l - 1) & + - flux_src_n(i)%sf(j, k, l)) + end do end do end do end do - end do + end if + + if (chem_params%diffusion) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = chemxb, chemxe + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dz(l)* & + (flux_src_n(i)%sf(j, k, l - 1) & + - flux_src_n(i)%sf(j, k, l)) + end do + if (.not. viscous) then + rhs_vf(E_idx)%sf(j, k, l) = & + rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dz(l)* & + (flux_src_n(E_idx)%sf(j, k, l - 1) & + - flux_src_n(E_idx)%sf(j, k, l)) + end if + end do + end do + end do + end if if (grid_geometry == 3) then !$acc parallel loop collapse(3) gang vector default(present) @@ -1895,6 +1984,10 @@ contains end do end if + if (chem_params%diffusion .and. .not. viscous) then + @:DEALLOCATE(flux_src_n(i)%vf(E_idx)%sf) + end if + if (riemann_solver == 1 .or. riemann_solver == 4) then do l = adv_idx%beg + 1, adv_idx%end @:DEALLOCATE(flux_src_n(i)%vf(l)%sf) diff --git a/src/simulation/m_riemann_solvers.fpp b/src/simulation/m_riemann_solvers.fpp index 9c65e51e29..3604a18cd3 100644 --- a/src/simulation/m_riemann_solvers.fpp +++ b/src/simulation/m_riemann_solvers.fpp @@ -676,6 +676,9 @@ contains end if if (viscous) then + if (chemistry) then + call compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L(1), Re_R(1)) + end if !$acc loop seq do i = 1, 2 Re_avg_rs${XYZ}$_vf(j, k, l, i) = 2._wp/(1._wp/Re_L(i) + 1._wp/Re_R(i)) @@ -2685,6 +2688,9 @@ contains vel_avg_rms, c_sum_Yi_Phi, c_avg) if (viscous) then + if (chemistry) then + call compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L(1), Re_R(1)) + end if !$acc loop seq do i = 1, 2 Re_avg_rs${XYZ}$_vf(j, k, l, i) = 2._wp/(1._wp/Re_L(i) + 1._wp/Re_R(i)) @@ -3847,6 +3853,22 @@ contains end do end if + if (chem_params%diffusion) then + + !$acc parallel loop collapse(4) gang vector default(present) + do i = E_idx, chemxe + do l = is3%beg, is3%end + do k = is2%beg, is2%end + do j = is1%beg, is1%end + if (i == E_idx .or. i >= chemxb) then + flux_src_vf(i)%sf(j, k, l) = 0._wp + end if + end do + end do + end do + end do + end if + if (qbmm) then !$acc parallel loop collapse(4) gang vector default(present) @@ -3877,6 +3899,21 @@ contains end do end if + if (chem_params%diffusion) then + !$acc parallel loop collapse(4) gang vector default(present) + do i = E_idx, chemxe + do l = is3%beg, is3%end + do j = is1%beg, is1%end + do k = is2%beg, is2%end + if (i == E_idx .or. i >= chemxb) then + flux_src_vf(i)%sf(k, j, l) = 0._wp + end if + end do + end do + end do + end do + end if + if (qbmm) then !$acc parallel loop collapse(4) gang vector default(present) do i = 1, 4 @@ -3906,6 +3943,21 @@ contains end do end if + if (chem_params%diffusion) then + !$acc parallel loop collapse(4) gang vector default(present) + do i = E_idx, chemxe + do j = is1%beg, is1%end + do k = is2%beg, is2%end + do l = is3%beg, is3%end + if (i == E_idx .or. i >= chemxb) then + flux_src_vf(i)%sf(l, k, j) = 0._wp + end if + end do + end do + end do + end do + end if + if (qbmm) then !$acc parallel loop collapse(4) gang vector default(present) do i = 1, 4 diff --git a/tests/54BEE3ED/golden-metadata.txt b/tests/54BEE3ED/golden-metadata.txt new file mode 100644 index 0000000000..f1bc9da668 --- /dev/null +++ b/tests/54BEE3ED/golden-metadata.txt @@ -0,0 +1,150 @@ +This file was created on 2025-06-24 13:59:22.857254. + +mfc.sh: + + Invocation: test --generate -o MultiComponent_Diffusion + Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No + Git: e5a79cdaa882465fc93a1eb0fa964ab9199ea2c5 on Diffusion (dirty) + +pre_process: + + CMake Configuration: + + CMake v4.0.3 on lawn-10-91-94-126.lawn.gatech.edu + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.1.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /Users/dimitriosadam/Desktop/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +simulation: + + CMake Configuration: + + CMake v4.0.3 on lawn-10-91-94-126.lawn.gatech.edu + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.1.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /Users/dimitriosadam/Desktop/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +post_process: + + CMake Configuration: + + CMake v4.0.3 on lawn-10-91-94-126.lawn.gatech.edu + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.1.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /Users/dimitriosadam/Desktop/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + 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"patch_icpp(1)%geometry": 1, "patch_icpp(1)%x_centroid": 0.05 / 2.0, "patch_icpp(1)%length_x": 0.05, + "patch_icpp(1)%vel(1)": "0", "patch_icpp(1)%pres": 1.01325e5, "patch_icpp(1)%alpha(1)": 1, + "patch_icpp(1)%Y(1)": "(0.195_wp-0.142_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.142_wp", + "patch_icpp(1)%Y(2)": "(0.0_wp-0.1_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.1_wp", + "patch_icpp(1)%Y(3)": "(0.214_wp-0.0_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.0_wp", + "patch_icpp(1)%Y(4)": "(0.591_wp-0.758_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.758_wp", + "patch_icpp(1)%alpha_rho(1)": "1.01325_wp*10.0_wp**(5.0_wp)/(((320.0_wp-1350.0_wp)*(1.0_wp-0.50_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+1350.0_wp)*8.3144626_wp*1000.0_wp*( ((0.195_wp-0.142_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.142_wp)/31.998_wp +((0.0_wp-0.1_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.1_wp)/18.01508_wp+ ((0.214_wp-0.0_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.0_wp)/16.04256_wp + ((0.591_wp-0.758_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.758_wp)/28.0134_wp))", + "fluid_pp(1)%gamma": 1.0e00 / (1.9326e00 - 1.0e00), "fluid_pp(1)%pi_inf": 0, "cantera_file": "h2o2.yaml", 't_step_start': 0, 't_step_stop': 800, 't_step_save': 200 + }) + cases.append(define_case_d(stack, '', {})) + + stack.pop() foreach_dimension()