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[Draft]: auto diff net rates #715

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[Draft]: auto diff net rates #715

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e4e0704
[ci skip] phase1 auto_diff rates in approx21
Jun 15, 2024
914a67a
rebase to main
pmocz Aug 14, 2024
445c266
rebase with main
pmocz Aug 14, 2024
3cc41d2
[ci skip] fix my rebase conflict
pmocz Aug 14, 2024
36bbfb2
[ci skip] move fill_with_NaNs_ad into autodiff
pmocz Aug 14, 2024
b3f572b
[ci skip] adding set nans for other auto_diff variables
pmocz Aug 14, 2024
e25a957
making a single fill_with_NaNs interface to work with arrays and auto…
pmocz Aug 20, 2024
472aa7b
updating test_output for autodiff result
pmocz Aug 23, 2024
1fcf57c
rm val in dratdumdy1
pmocz Aug 23, 2024
f16f4b8
trying different baseline
pmocz Aug 23, 2024
c54e83c
update test_output
pmocz Aug 23, 2024
723a3c3
testing init autdiff var to 0
pmocz Aug 23, 2024
700228a
revert init 0
pmocz Aug 23, 2024
3e3b077
rm val
pmocz Aug 23, 2024
bea8b64
fix auto_diff init
pmocz Aug 23, 2024
ee4bb62
tweak
Debraheem Aug 23, 2024
64b01eb
fix tweak
Debraheem Aug 23, 2024
623da15
add auto_diff to rates and net, no T dependance yet
Debraheem Sep 4, 2024
22d6706
fixes, and turn on auto_diff in rates.
Debraheem Sep 5, 2024
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13 changes: 12 additions & 1 deletion auto_diff/private/auto_diff_real_1var_order1_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -63,7 +63,8 @@ module auto_diff_real_1var_order1_module
max, &
min, &
dim, &
differentiate_1
differentiate_1, &
fill_with_NaNs_ad
type :: auto_diff_real_1var_order1
real(dp) :: val
real(dp) :: d1val1
Expand Down Expand Up @@ -358,6 +359,10 @@ module auto_diff_real_1var_order1_module
interface differentiate_1
module procedure differentiate_auto_diff_real_1var_order1_1
end interface differentiate_1

interface fill_with_NaNs_ad
module procedure fill_with_NaNs_self
end interface fill_with_NaNs_ad

contains

Expand Down Expand Up @@ -1297,4 +1302,10 @@ function differentiate_auto_diff_real_1var_order1_1(this) result(derivative)
derivative%d1val1 = 0_dp
end function differentiate_auto_diff_real_1var_order1_1

subroutine fill_with_NaNs_self(ptr)
type(auto_diff_real_1var_order1) :: ptr(:)
call set_nan(ptr%val)
call set_nan(ptr%d1val1)
end subroutine fill_with_NaNs_self

end module auto_diff_real_1var_order1_module
14 changes: 13 additions & 1 deletion auto_diff/private/auto_diff_real_2var_order1_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,8 @@ module auto_diff_real_2var_order1_module
min, &
dim, &
differentiate_1, &
differentiate_2
differentiate_2, &
fill_with_NaNs_ad
type :: auto_diff_real_2var_order1
real(dp) :: val
real(dp) :: d1val1
Expand Down Expand Up @@ -364,6 +365,10 @@ module auto_diff_real_2var_order1_module
interface differentiate_2
module procedure differentiate_auto_diff_real_2var_order1_2
end interface differentiate_2

interface fill_with_NaNs_ad
module procedure fill_with_NaNs_self
end interface fill_with_NaNs_ad

contains

Expand Down Expand Up @@ -1523,4 +1528,11 @@ function differentiate_auto_diff_real_2var_order1_2(this) result(derivative)
derivative%d1val2 = 0_dp
end function differentiate_auto_diff_real_2var_order1_2

subroutine fill_with_NaNs_self(ptr)
type(auto_diff_real_2var_order1) :: ptr(:)
call set_nan(ptr%val)
call set_nan(ptr%d1val1)
call set_nan(ptr%d1val2)
end subroutine fill_with_NaNs_self

end module auto_diff_real_2var_order1_module
17 changes: 16 additions & 1 deletion auto_diff/private/auto_diff_real_2var_order2_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,8 @@ module auto_diff_real_2var_order2_module
min, &
dim, &
differentiate_1, &
differentiate_2
differentiate_2, &
fill_with_NaNs_ad
type :: auto_diff_real_2var_order2
real(dp) :: val
real(dp) :: d1val1
Expand Down Expand Up @@ -368,6 +369,10 @@ module auto_diff_real_2var_order2_module
module procedure differentiate_auto_diff_real_2var_order2_2
end interface differentiate_2

interface fill_with_NaNs_ad
module procedure fill_with_NaNs_self
end interface fill_with_NaNs_ad

contains

subroutine assign_from_self(this, other)
Expand Down Expand Up @@ -1985,4 +1990,14 @@ function differentiate_auto_diff_real_2var_order2_2(this) result(derivative)
derivative%d2val2 = 0_dp
end function differentiate_auto_diff_real_2var_order2_2

subroutine fill_with_NaNs_self(ptr)
type(auto_diff_real_2var_order2) :: ptr(:)
call set_nan(ptr%val)
call set_nan(ptr%d1val1)
call set_nan(ptr%d1val2)
call set_nan(ptr%d2val1)
call set_nan(ptr%d1val1_d1val2)
call set_nan(ptr%d2val2)
end subroutine fill_with_NaNs_self

end module auto_diff_real_2var_order2_module
23 changes: 21 additions & 2 deletions auto_diff/private/auto_diff_real_2var_order3_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,8 @@ module auto_diff_real_2var_order3_module
min, &
dim, &
differentiate_1, &
differentiate_2
differentiate_2, &
fill_with_NaNs_ad
type :: auto_diff_real_2var_order3
real(dp) :: val
real(dp) :: d1val1
Expand Down Expand Up @@ -372,6 +373,10 @@ module auto_diff_real_2var_order3_module
module procedure differentiate_auto_diff_real_2var_order3_2
end interface differentiate_2

interface fill_with_NaNs_ad
module procedure fill_with_NaNs_self
end interface fill_with_NaNs_ad

contains

subroutine assign_from_self(this, other)
Expand Down Expand Up @@ -3337,5 +3342,19 @@ function differentiate_auto_diff_real_2var_order3_2(this) result(derivative)
derivative%d1val1_d2val2 = 0_dp
derivative%d3val2 = 0_dp
end function differentiate_auto_diff_real_2var_order3_2


subroutine fill_with_NaNs_self(ptr)
type(auto_diff_real_2var_order3) :: ptr(:)
call set_nan(ptr%val)
call set_nan(ptr%d1val1)
call set_nan(ptr%d1val2)
call set_nan(ptr%d2val1)
call set_nan(ptr%d1val1_d1val2)
call set_nan(ptr%d2val2)
call set_nan(ptr%d3val1)
call set_nan(ptr%d2val1_d1val2)
call set_nan(ptr%d1val1_d2val2)
call set_nan(ptr%d3val2)
end subroutine fill_with_NaNs_self

end module auto_diff_real_2var_order3_module
20 changes: 17 additions & 3 deletions auto_diff/private/auto_diff_real_4var_order1_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -66,7 +66,8 @@ module auto_diff_real_4var_order1_module
differentiate_1, &
differentiate_2, &
differentiate_3, &
differentiate_4
differentiate_4, &
fill_with_NaNs_ad
type :: auto_diff_real_4var_order1
real(dp) :: val
real(dp) :: d1val1
Expand Down Expand Up @@ -376,7 +377,11 @@ module auto_diff_real_4var_order1_module
interface differentiate_4
module procedure differentiate_auto_diff_real_4var_order1_4
end interface differentiate_4


interface fill_with_NaNs_ad
module procedure fill_with_NaNs_self
end interface fill_with_NaNs_ad

contains

subroutine assign_from_self(this, other)
Expand Down Expand Up @@ -1728,5 +1733,14 @@ function differentiate_auto_diff_real_4var_order1_4(this) result(derivative)
derivative%d1val3 = 0_dp
derivative%d1val4 = 0_dp
end function differentiate_auto_diff_real_4var_order1_4


subroutine fill_with_NaNs_self(ptr)
type(auto_diff_real_4var_order1) :: ptr(:)
call set_nan(ptr%val)
call set_nan(ptr%d1val1)
call set_nan(ptr%d1val2)
call set_nan(ptr%d1val3)
call set_nan(ptr%d1val4)
end subroutine fill_with_NaNs_self

end module auto_diff_real_4var_order1_module
20 changes: 20 additions & 0 deletions chem/public/chem_lib.f90
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Expand Up @@ -547,6 +547,26 @@ function get_mass_excess(nuclides,chem_id) result (mass_excess)
end if

end function

! returns mass excess in MeV
function get_mass_excess_each_component(nuclides,chem_id) result (mass_excess)
use chem_def
type(nuclide_data), intent(in) :: nuclides
integer, intent(in) :: chem_id
real(dp) :: mass_excess
logical :: use_nuclides_mass_excess=.false.

! These should be identical but can have slight ~ulp difference
! due to floating point maths
if(use_nuclides_mass_excess)then
mass_excess = nuclides% mass_excess(chem_id)
else
mass_excess = nuclides% Z(chem_id)*del_Mp + nuclides% N(chem_id)*del_Mn -&
nuclides% binding_energy(chem_id)
end if

end function


function get_Q(nuclides,chem_id) result (q)
use chem_def
Expand Down
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