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Anand Radhakrishnan
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fix format
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‎src/common/m_chemistry.fpp‎

Lines changed: 105 additions & 105 deletions
Original file line numberDiff line numberDiff line change
@@ -191,114 +191,114 @@ contains
191191
offsets = 0
192192
offsets(idir) = 1
193193
#:block UNDEF_AMD
194-
#:call GPU_PARALLEL_LOOP(collapse=3, 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, Mass_Diffu_Energy, 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, lambda_L, lambda_R, lambda_Cell, dT_dxi, grid_spacing]', copyin='[offsets]')
195-
do z = isc3%beg, isc3%end
196-
do y = isc2%beg, isc2%end
197-
do x = isc1%beg, isc1%end
198-
! Calculate grid spacing using direction-based indexing
199-
select case (idir)
200-
case (1)
201-
grid_spacing = x_cc(x + 1) - x_cc(x)
202-
case (2)
203-
grid_spacing = y_cc(y + 1) - y_cc(y)
204-
case (3)
205-
grid_spacing = z_cc(z + 1) - z_cc(z)
206-
end select
207-
208-
! Extract species mass fractions
209-
$:GPU_LOOP(parallelism='[seq]')
210-
do i = chemxb, chemxe
211-
Ys_L(i - chemxb + 1) = q_prim_qp(i)%sf(x, y, z)
212-
Ys_R(i - chemxb + 1) = q_prim_qp(i)%sf(x + offsets(1), y + offsets(2), z + offsets(3))
213-
Ys_cell(i - chemxb + 1) = 0.5_wp*(Ys_L(i - chemxb + 1) + Ys_R(i - chemxb + 1))
214-
end do
215-
216-
! Calculate molecular weights and mole fractions
217-
call get_mixture_molecular_weight(Ys_L, MW_L)
218-
call get_mixture_molecular_weight(Ys_R, MW_R)
219-
MW_cell = 0.5_wp*(MW_L + MW_R)
220-
221-
call get_mole_fractions(MW_L, Ys_L, Xs_L)
222-
call get_mole_fractions(MW_R, Ys_R, Xs_R)
223-
224-
! Calculate gas constants and thermodynamic properties
225-
Rgas_L = gas_constant/MW_L
226-
Rgas_R = gas_constant/MW_R
227-
228-
P_L = q_prim_qp(E_idx)%sf(x, y, z)
229-
P_R = q_prim_qp(E_idx)%sf(x + offsets(1), y + offsets(2), z + offsets(3))
230-
231-
rho_L = q_prim_qp(1)%sf(x, y, z)
232-
rho_R = q_prim_qp(1)%sf(x + offsets(1), y + offsets(2), z + offsets(3))
233-
234-
T_L = P_L/rho_L/Rgas_L
235-
T_R = P_R/rho_R/Rgas_R
236-
237-
rho_cell = 0.5_wp*(rho_L + rho_R)
238-
dT_dxi = (T_R - T_L)/grid_spacing
239-
240-
! Get transport properties
241-
call get_species_mass_diffusivities_mixavg(P_L, T_L, Ys_L, mass_diffusivities_mixavg1)
242-
call get_species_mass_diffusivities_mixavg(P_R, T_R, Ys_R, mass_diffusivities_mixavg2)
243-
244-
call get_mixture_thermal_conductivity_mixavg(T_L, Ys_L, lambda_L)
245-
call get_mixture_thermal_conductivity_mixavg(T_R, Ys_R, lambda_R)
246-
247-
call get_species_enthalpies_rt(T_L, h_l)
248-
call get_species_enthalpies_rt(T_R, h_r)
249-
250-
! Calculate species properties and gradients
251-
$:GPU_LOOP(parallelism='[seq]')
252-
do i = chemxb, chemxe
253-
h_l(i - chemxb + 1) = h_l(i - chemxb + 1)*gas_constant*T_L/molecular_weights(i - chemxb + 1)
254-
h_r(i - chemxb + 1) = h_r(i - chemxb + 1)*gas_constant*T_R/molecular_weights(i - chemxb + 1)
255-
Xs_cell(i - chemxb + 1) = 0.5_wp*(Xs_L(i - chemxb + 1) + Xs_R(i - chemxb + 1))
256-
h_k(i - chemxb + 1) = 0.5_wp*(h_l(i - chemxb + 1) + h_r(i - chemxb + 1))
257-
dXk_dxi(i - chemxb + 1) = (Xs_R(i - chemxb + 1) - Xs_L(i - chemxb + 1))/grid_spacing
258-
end do
259-
260-
! Calculate mixture-averaged diffusivities
261-
$:GPU_LOOP(parallelism='[seq]')
262-
do i = chemxb, chemxe
263-
mass_diffusivities_mixavg_Cell(i - chemxb + 1) = &
264-
(mass_diffusivities_mixavg2(i - chemxb + 1) + mass_diffusivities_mixavg1(i - chemxb + 1))/2.0_wp
265-
end do
266-
267-
lambda_Cell = 0.5_wp*(lambda_R + lambda_L)
268-
269-
! Calculate mass diffusion fluxes
270-
rho_Vic = 0.0_wp
271-
Mass_Diffu_Energy = 0.0_wp
272-
273-
$:GPU_LOOP(parallelism='[seq]')
274-
do eqn = chemxb, chemxe
275-
Mass_Diffu_Flux(eqn - chemxb + 1) = rho_cell*mass_diffusivities_mixavg_Cell(eqn - chemxb + 1)* &
276-
molecular_weights(eqn - chemxb + 1)/MW_cell*dXk_dxi(eqn - chemxb + 1)
277-
rho_Vic = rho_Vic + Mass_Diffu_Flux(eqn - chemxb + 1)
278-
Mass_Diffu_Energy = Mass_Diffu_Energy + h_k(eqn - chemxb + 1)*Mass_Diffu_Flux(eqn - chemxb + 1)
279-
end do
280-
281-
! Apply corrections for mass conservation
282-
$:GPU_LOOP(parallelism='[seq]')
283-
do eqn = chemxb, chemxe
284-
Mass_Diffu_Energy = Mass_Diffu_Energy - h_k(eqn - chemxb + 1)*Ys_cell(eqn - chemxb + 1)*rho_Vic
285-
Mass_Diffu_Flux(eqn - chemxb + 1) = Mass_Diffu_Flux(eqn - chemxb + 1) - rho_Vic*Ys_cell(eqn - chemxb + 1)
286-
end do
287-
288-
! Add thermal conduction contribution
289-
Mass_Diffu_Energy = lambda_Cell*dT_dxi + Mass_Diffu_Energy
290-
291-
! Update flux arrays
292-
flux_src_vf(E_idx)%sf(x, y, z) = flux_src_vf(E_idx)%sf(x, y, z) - Mass_Diffu_Energy
293-
294-
$:GPU_LOOP(parallelism='[seq]')
295-
do eqn = chemxb, chemxe
296-
flux_src_vf(eqn)%sf(x, y, z) = flux_src_vf(eqn)%sf(x, y, z) - Mass_diffu_Flux(eqn - chemxb + 1)
194+
#:call GPU_PARALLEL_LOOP(collapse=3, 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, Mass_Diffu_Energy, 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, lambda_L, lambda_R, lambda_Cell, dT_dxi, grid_spacing]', copyin='[offsets]')
195+
do z = isc3%beg, isc3%end
196+
do y = isc2%beg, isc2%end
197+
do x = isc1%beg, isc1%end
198+
! Calculate grid spacing using direction-based indexing
199+
select case (idir)
200+
case (1)
201+
grid_spacing = x_cc(x + 1) - x_cc(x)
202+
case (2)
203+
grid_spacing = y_cc(y + 1) - y_cc(y)
204+
case (3)
205+
grid_spacing = z_cc(z + 1) - z_cc(z)
206+
end select
207+
208+
! Extract species mass fractions
209+
$:GPU_LOOP(parallelism='[seq]')
210+
do i = chemxb, chemxe
211+
Ys_L(i - chemxb + 1) = q_prim_qp(i)%sf(x, y, z)
212+
Ys_R(i - chemxb + 1) = q_prim_qp(i)%sf(x + offsets(1), y + offsets(2), z + offsets(3))
213+
Ys_cell(i - chemxb + 1) = 0.5_wp*(Ys_L(i - chemxb + 1) + Ys_R(i - chemxb + 1))
214+
end do
215+
216+
! Calculate molecular weights and mole fractions
217+
call get_mixture_molecular_weight(Ys_L, MW_L)
218+
call get_mixture_molecular_weight(Ys_R, MW_R)
219+
MW_cell = 0.5_wp*(MW_L + MW_R)
220+
221+
call get_mole_fractions(MW_L, Ys_L, Xs_L)
222+
call get_mole_fractions(MW_R, Ys_R, Xs_R)
223+
224+
! Calculate gas constants and thermodynamic properties
225+
Rgas_L = gas_constant/MW_L
226+
Rgas_R = gas_constant/MW_R
227+
228+
P_L = q_prim_qp(E_idx)%sf(x, y, z)
229+
P_R = q_prim_qp(E_idx)%sf(x + offsets(1), y + offsets(2), z + offsets(3))
230+
231+
rho_L = q_prim_qp(1)%sf(x, y, z)
232+
rho_R = q_prim_qp(1)%sf(x + offsets(1), y + offsets(2), z + offsets(3))
233+
234+
T_L = P_L/rho_L/Rgas_L
235+
T_R = P_R/rho_R/Rgas_R
236+
237+
rho_cell = 0.5_wp*(rho_L + rho_R)
238+
dT_dxi = (T_R - T_L)/grid_spacing
239+
240+
! Get transport properties
241+
call get_species_mass_diffusivities_mixavg(P_L, T_L, Ys_L, mass_diffusivities_mixavg1)
242+
call get_species_mass_diffusivities_mixavg(P_R, T_R, Ys_R, mass_diffusivities_mixavg2)
243+
244+
call get_mixture_thermal_conductivity_mixavg(T_L, Ys_L, lambda_L)
245+
call get_mixture_thermal_conductivity_mixavg(T_R, Ys_R, lambda_R)
246+
247+
call get_species_enthalpies_rt(T_L, h_l)
248+
call get_species_enthalpies_rt(T_R, h_r)
249+
250+
! Calculate species properties and gradients
251+
$:GPU_LOOP(parallelism='[seq]')
252+
do i = chemxb, chemxe
253+
h_l(i - chemxb + 1) = h_l(i - chemxb + 1)*gas_constant*T_L/molecular_weights(i - chemxb + 1)
254+
h_r(i - chemxb + 1) = h_r(i - chemxb + 1)*gas_constant*T_R/molecular_weights(i - chemxb + 1)
255+
Xs_cell(i - chemxb + 1) = 0.5_wp*(Xs_L(i - chemxb + 1) + Xs_R(i - chemxb + 1))
256+
h_k(i - chemxb + 1) = 0.5_wp*(h_l(i - chemxb + 1) + h_r(i - chemxb + 1))
257+
dXk_dxi(i - chemxb + 1) = (Xs_R(i - chemxb + 1) - Xs_L(i - chemxb + 1))/grid_spacing
258+
end do
259+
260+
! Calculate mixture-averaged diffusivities
261+
$:GPU_LOOP(parallelism='[seq]')
262+
do i = chemxb, chemxe
263+
mass_diffusivities_mixavg_Cell(i - chemxb + 1) = &
264+
(mass_diffusivities_mixavg2(i - chemxb + 1) + mass_diffusivities_mixavg1(i - chemxb + 1))/2.0_wp
265+
end do
266+
267+
lambda_Cell = 0.5_wp*(lambda_R + lambda_L)
268+
269+
! Calculate mass diffusion fluxes
270+
rho_Vic = 0.0_wp
271+
Mass_Diffu_Energy = 0.0_wp
272+
273+
$:GPU_LOOP(parallelism='[seq]')
274+
do eqn = chemxb, chemxe
275+
Mass_Diffu_Flux(eqn - chemxb + 1) = rho_cell*mass_diffusivities_mixavg_Cell(eqn - chemxb + 1)* &
276+
molecular_weights(eqn - chemxb + 1)/MW_cell*dXk_dxi(eqn - chemxb + 1)
277+
rho_Vic = rho_Vic + Mass_Diffu_Flux(eqn - chemxb + 1)
278+
Mass_Diffu_Energy = Mass_Diffu_Energy + h_k(eqn - chemxb + 1)*Mass_Diffu_Flux(eqn - chemxb + 1)
279+
end do
280+
281+
! Apply corrections for mass conservation
282+
$:GPU_LOOP(parallelism='[seq]')
283+
do eqn = chemxb, chemxe
284+
Mass_Diffu_Energy = Mass_Diffu_Energy - h_k(eqn - chemxb + 1)*Ys_cell(eqn - chemxb + 1)*rho_Vic
285+
Mass_Diffu_Flux(eqn - chemxb + 1) = Mass_Diffu_Flux(eqn - chemxb + 1) - rho_Vic*Ys_cell(eqn - chemxb + 1)
286+
end do
287+
288+
! Add thermal conduction contribution
289+
Mass_Diffu_Energy = lambda_Cell*dT_dxi + Mass_Diffu_Energy
290+
291+
! Update flux arrays
292+
flux_src_vf(E_idx)%sf(x, y, z) = flux_src_vf(E_idx)%sf(x, y, z) - Mass_Diffu_Energy
293+
294+
$:GPU_LOOP(parallelism='[seq]')
295+
do eqn = chemxb, chemxe
296+
flux_src_vf(eqn)%sf(x, y, z) = flux_src_vf(eqn)%sf(x, y, z) - Mass_diffu_Flux(eqn - chemxb + 1)
297+
end do
297298
end do
298299
end do
299300
end do
300-
end do
301-
#:endcall GPU_PARALLEL_LOOP
301+
#:endcall GPU_PARALLEL_LOOP
302302
#:endblock UNDEF_AMD
303303
end if
304304

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