From 7bb1df8c7402f7c637530d4ba4695625e898e80a Mon Sep 17 00:00:00 2001 From: walshjon Date: Thu, 21 Nov 2013 16:55:54 -0500 Subject: [PATCH 01/71] added res scat variables to template files --- src/templates/settings.rnc | 13 +++++++++++++ src/templates/settings_t.xml | 10 ++++++++++ 2 files changed, 23 insertions(+) diff --git a/src/templates/settings.rnc b/src/templates/settings.rnc index 1c7cabafa..e2f5757ad 100644 --- a/src/templates/settings.rnc +++ b/src/templates/settings.rnc @@ -112,5 +112,18 @@ element settings { attribute lower_left { list { xsd:double+ } }) & (element upper_right { list { xsd:double+ } } | attribute upper_right { list { xsd:double+ } }) + }? & + + element resonance_scattering { + (element method { xsd:positiveInteger } | + attribute method { xsd:positiveInteger }) & + (element scatterer { xsd:positiveInteger } | + attribute scatterer { xsd:positiveInteger }) & + (element xs_label { xsd:positiveInteger } | + attribute xs_label { xsd:positiveInteger }) & + (element xs_label_0K { xsd:positiveInteger } | + attribute xs_label_0K { xsd:positiveInteger }) & + (element E_min { xsd:double } | attribute E_min { xsd:double }) & + (element E_max { xsd:double } | attribute E_max { xsd:double }) }? } diff --git a/src/templates/settings_t.xml b/src/templates/settings_t.xml index 02ee8a0f1..c00826f81 100644 --- a/src/templates/settings_t.xml +++ b/src/templates/settings_t.xml @@ -42,6 +42,15 @@ + + + + + + + + + @@ -63,6 +72,7 @@ + From 882d7c3cb78e3ce2e79d5649de9856b3c14c3eb8 Mon Sep 17 00:00:00 2001 From: walshjon Date: Fri, 22 Nov 2013 09:23:51 -0500 Subject: [PATCH 02/71] added type for 0K nuclides --- src/ace_header.F90 | 57 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 57 insertions(+) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 5e2f39a00..0048d455b 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -143,6 +143,40 @@ module ace_header procedure :: clear => nuclide_clear ! Deallocates Nuclide end type Nuclide +!=============================================================================== +! NUCLIDE_0K contains all the data for an ACE-format continuous-energy cross +! section that is required for treatment of resonance scattering. The ACE format +! (A Compact ENDF format) is used in MCNP and several other Monte Carlo codes. +!=============================================================================== + + type Nuclide_0K + character(10) :: name ! name of nuclide, e.g. 92235.03c + integer :: zaid ! Z and A identifier, e.g. 92235 + integer :: listing ! index in xs_listings + real(8) :: awr ! weight of nucleus in neutron masses + real(8) :: kT ! temperature in MeV (k*T) + + ! Energy grid information + integer :: n_grid ! # of nuclide grid points + integer, allocatable :: grid_index(:) ! pointers to union grid + real(8), allocatable :: energy(:) ! energy values corresponding to xs + + ! CDF of neutron velocity x cross section + real(8), allocatable :: xs_cdf(:) + + ! Microscopic elastic cross section + real(8), allocatable :: elastic(:) ! elastic scattering + + ! Unresolved resonance data + logical :: urr_present + integer :: urr_inelastic + type(UrrData), pointer :: urr_data => null() + + ! Type-Bound procedures + contains + procedure :: clear => nuclide_clear ! Deallocates Nuclide + end type Nuclide_0K + !=============================================================================== ! SALPHABETA contains S(a,b) data for thermal neutron scattering, typically off ! of light isotopes such as water, graphite, Be, etc @@ -361,4 +395,27 @@ module ace_header end subroutine nuclide_clear +!=============================================================================== +! NUCLIDE_0K_CLEAR resets and deallocates data in Nuclide_0K. +!=============================================================================== + + subroutine nuclide_0K_clear(this) + + class(Nuclide_0K), intent(inout) :: this ! The Nuclide object to clear + + integer :: i ! Loop counter + + if (allocated(this % grid_index)) & + deallocate(this % grid_index) + + if (allocated(this % energy)) & + deallocate(this % elastic, this % xs_cdf) + + if (associated(this % urr_data)) then + call this % urr_data % clear() + deallocate(this % urr_data) + end if + + end subroutine nuclide_0K_clear + end module ace_header From 46d23f60a28f60e445af5caed6fb34e4eb6ec574 Mon Sep 17 00:00:00 2001 From: walshjon Date: Fri, 22 Nov 2013 09:59:33 -0500 Subject: [PATCH 03/71] added 0K xs global variables --- src/global.F90 | 18 ++++++++++++++---- 1 file changed, 14 insertions(+), 4 deletions(-) diff --git a/src/global.F90 b/src/global.F90 index 637ea315e..4b0a4b1d0 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -1,7 +1,7 @@ module global use ace_header, only: Nuclide, SAlphaBeta, xsListing, NuclideMicroXS, & - MaterialMacroXS + MaterialMacroXS, Nuclide_0K use bank_header, only: Bank use cmfd_header use constants @@ -61,6 +61,7 @@ module global ! Cross section arrays type(Nuclide), allocatable, target :: nuclides(:) ! Nuclide cross-sections + type(Nuclide_0K), allocatable, target :: nuclides_0K(:) ! 0K nuclides type(SAlphaBeta), allocatable, target :: sab_tables(:) ! S(a,b) tables type(XsListing), allocatable, target :: xs_listings(:) ! cross_sections.xml listings @@ -68,9 +69,10 @@ module global type(NuclideMicroXS), allocatable :: micro_xs(:) ! Cache for each nuclide type(MaterialMacroXS) :: material_xs ! Cache for current material - integer :: n_nuclides_total ! Number of nuclide cross section tables - integer :: n_sab_tables ! Number of S(a,b) thermal scattering tables - integer :: n_listings ! Number of listings in cross_sections.xml + integer :: n_nuclides_total ! Number of nuclide cross section tables + integer :: n_nuclides_0K_total ! Number of 0K nuclide cross section tables + integer :: n_sab_tables ! Number of S(a,b) thermal scattering tables + integer :: n_listings ! Number of listings in cross_sections.xml ! Dictionaries to look up cross sections and listings type(DictCharInt) :: nuclide_dict @@ -401,6 +403,14 @@ contains end do deallocate(nuclides) end if + ! Deallocate 0K cross section data, listings + if (allocated(nuclides_0K)) then + ! First call the clear routines + do i = 1, size(nuclides_0K) + call nuclides_0K(i) % clear() + end do + deallocate(nuclides_0K) + end if if (allocated(sab_tables)) deallocate(sab_tables) if (allocated(xs_listings)) deallocate(xs_listings) if (allocated(micro_xs)) deallocate(micro_xs) From f9311b5780ffb48a31cbe106a251c31e0f5df23b Mon Sep 17 00:00:00 2001 From: walshjon Date: Fri, 22 Nov 2013 10:00:32 -0500 Subject: [PATCH 04/71] modified template files to allow for multiple scatterers --- src/templates/settings.rnc | 16 ++++++++-------- src/templates/settings_t.xml | 8 ++++---- 2 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/templates/settings.rnc b/src/templates/settings.rnc index e2f5757ad..f846e950d 100644 --- a/src/templates/settings.rnc +++ b/src/templates/settings.rnc @@ -115,14 +115,14 @@ element settings { }? & element resonance_scattering { - (element method { xsd:positiveInteger } | - attribute method { xsd:positiveInteger }) & - (element scatterer { xsd:positiveInteger } | - attribute scatterer { xsd:positiveInteger }) & - (element xs_label { xsd:positiveInteger } | - attribute xs_label { xsd:positiveInteger }) & - (element xs_label_0K { xsd:positiveInteger } | - attribute xs_label_0K { xsd:positiveInteger }) & + (element method { xsd:string { maxLength = "16" } } | + attribute method { xsd:string { maxLength = "16" } }) & + (element scatterer { list { xsd:string { maxLength = "12" }+ } } | + attribute scatterer { list { xsd:string { maxLength = "12" }+ } }) & + (element xs_label { list { xsd:string { maxLength = "12" }+ } } | + attribute xs_label { list { xsd:string { maxLength = "12" }+ } }) & + (element xs_label_0K { list { xsd:string { maxLength = "12" }+ } } | + attribute xs_label_0K { list { xsd:string { maxLength = "12" }+ } }) & (element E_min { xsd:double } | attribute E_min { xsd:double }) & (element E_max { xsd:double } | attribute E_max { xsd:double }) }? diff --git a/src/templates/settings_t.xml b/src/templates/settings_t.xml index c00826f81..7fbf624d2 100644 --- a/src/templates/settings_t.xml +++ b/src/templates/settings_t.xml @@ -43,10 +43,10 @@ - - - - + + + + From 66aff51ccbddc44a664cbcd3ee45c475ba58e3f2 Mon Sep 17 00:00:00 2001 From: walshjon Date: Fri, 22 Nov 2013 10:20:23 -0500 Subject: [PATCH 05/71] added logical indicating resonant nuclides --- src/ace_header.F90 | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 0048d455b..1be53134a 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -108,6 +108,9 @@ module ace_header real(8), allocatable :: absorption(:) ! absorption (MT > 100) real(8), allocatable :: heating(:) ! heating + ! Resonance scattering info + logical :: resonant ! is nuclide to be treated as a resonant scatterer? + ! Fission information logical :: fissionable ! nuclide is fissionable? logical :: has_partial_fission ! nuclide has partial fission reactions? From e1cedd23b953290e4cf72bd8c259902f3ea3fd5f Mon Sep 17 00:00:00 2001 From: walshjon Date: Fri, 22 Nov 2013 11:55:41 -0500 Subject: [PATCH 06/71] first crack at weight correction method (WCM) target sampling --- src/physics.F90 | 170 ++++++++++++++++++++++++++++++++++++------------ 1 file changed, 130 insertions(+), 40 deletions(-) diff --git a/src/physics.F90 b/src/physics.F90 index fb1f89194..411722efe 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -627,14 +627,19 @@ contains !=============================================================================== ! SAMPLE_TARGET_VELOCITY samples the target velocity based on the free gas ! scattering formulation used by most Monte Carlo codes. Excellent documentation -! for this method can be found in FRA-TM-123. +! for this method can be found in FRA-TM-123. Methods for correctly accounting +! for the energy dependence of cross sections in treating resonance elastic +! scattering such as the DBRC, WCM, and a new, accelerated scheme are also +! implemented here. !=============================================================================== - subroutine sample_target_velocity(nuc, v_target, E, uvw) + subroutine sample_target_velocity(nuc, v_target, E, uvw, v_neut, wgt) type(Nuclide), pointer :: nuc real(8), intent(out) :: v_target(3) + real(8), intent(in) :: v_neut(3) real(8), intent(in) :: E + real(8), intent(inout) :: wgt real(8), intent(in) :: uvw(3) real(8) :: kT ! equilibrium temperature of target in MeV @@ -647,62 +652,147 @@ contains real(8) :: beta_vt ! beta * speed of target real(8) :: beta_vt_sq ! (beta * speed of target)^2 real(8) :: vt ! speed of target + real(8) :: E_old ! tmp storage of current energy + logical :: reject ! resample if true + real(8) :: E_rel ! trial relative energy + real(8) :: xs_0K ! 0K xs at E_rel + real(8) :: wcf ! weight correction factor ! Determine equilibrium temperature in MeV kT = nuc % kT - ! Check if energy is above threshold - if (E >= FREE_GAS_THRESHOLD * kT .and. nuc % awr > ONE) then - v_target = ZERO - return + ! Check if nuclide is a resonant scatterer and which sampling scheme + ! to use based on neutron energy + if (nuc % resonant) then + if (E > E_max_res_scat) then + v_target = ZERO + return + else if (E < E_min_res_scat) then + target_sampling = 'cxs' + end if + else + if (E >= FREE_GAS_THRESHOLD * kT .and. nuc % awr > ONE) then + v_target = ZERO + return + else + target_sampling = 'cxs' end if - ! calculate beta - beta_vn = sqrt(nuc%awr * E / kT) + E_old = E - alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) + ! reject unless criteria are satisfied + reject = .true. - do - ! Sample two random numbers - r1 = prn() - r2 = prn() + select case (target_sampling) + case ('svt') + ! calculate beta, alpha + beta_vn = sqrt(nuc%awr * E / kT) + alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) - if (prn() < alpha) then - ! With probability alpha, we sample the distribution p(y) = - ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte - ! Carlo sampler + do + ! Sample two random numbers + r1 = prn() + r2 = prn() - beta_vt_sq = -log(r1*r2) + if (prn() < alpha) then + ! With probability alpha, we sample the distribution p(y) = + ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte + ! Carlo sampler - else - ! With probability 1-alpha, we sample the distribution p(y) = y^2 * - ! e^(-y^2). This can be done with sampling scheme C61 from the Monte - ! Carlo sampler + beta_vt_sq = -log(r1*r2) - c = cos(PI/TWO * prn()) - beta_vt_sq = -log(r1) - log(r2)*c*c - end if + else + ! With probability 1-alpha, we sample the distribution p(y) = y^2 * + ! e^(-y^2). This can be done with sampling scheme C61 from the Monte + ! Carlo sampler - ! Determine beta * vt - beta_vt = sqrt(beta_vt_sq) + c = cos(PI/TWO * prn()) + beta_vt_sq = -log(r1) - log(r2)*c*c + end if - ! Sample cosine of angle between neutron and target velocity - mu = TWO*prn() - ONE + ! Determine beta * vt + beta_vt = sqrt(beta_vt_sq) - ! Determine rejection probability - accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & - /(beta_vn + beta_vt) + ! Sample cosine of angle between neutron and target velocity + mu = TWO*prn() - ONE - ! Perform rejection sampling on vt and mu - if (prn() < accept_prob) exit - end do + ! Determine rejection probability + accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & + /(beta_vn + beta_vt) - ! determine speed of target nucleus - vt = sqrt(beta_vt_sq*kT/nuc % awr) + ! Perform rejection sampling on vt and mu + if (prn() < accept_prob) exit + end do - ! determine velocity vector of target nucleus based on neutron's velocity - ! and the sampled angle between them - v_target = vt * rotate_angle(uvw, mu) + ! determine speed of target nucleus + vt = sqrt(beta_vt_sq*kT/nuc % awr) + + ! determine velocity vector of target nucleus based on neutron's velocity + ! and the sampled angle between them + v_target = vt * rotate_angle(uvw, mu) + + case ('wcm') + ! calculate beta, alpha + beta_vn = sqrt(nuc%awr * E / kT) + alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) + + do + ! Sample two random numbers + r1 = prn() + r2 = prn() + + if (prn() < alpha) then + ! With probability alpha, we sample the distribution p(y) = + ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte + ! Carlo sampler + + beta_vt_sq = -log(r1*r2) + + else + ! With probability 1-alpha, we sample the distribution p(y) = y^2 * + ! e^(-y^2). This can be done with sampling scheme C61 from the Monte + ! Carlo sampler + + c = cos(PI/TWO * prn()) + beta_vt_sq = -log(r1) - log(r2)*c*c + end if + + ! Determine beta * vt + beta_vt = sqrt(beta_vt_sq) + + ! Sample cosine of angle between neutron and target velocity + mu = TWO*prn() - ONE + + ! Determine rejection probability + accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & + /(beta_vn + beta_vt) + + ! Perform rejection sampling on vt and mu + if (prn() < accept_prob) exit + end do + + ! determine speed of target nucleus + vt = sqrt(beta_vt_sq*kT/nuc % awr) + + ! determine velocity vector of target nucleus based on neutron's velocity + ! and the sampled angle between them + v_target = vt * rotate_angle(uvw, mu) + + ! adjust particle weight + E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) + E = E_rel + if (grid_method == GRID_UNION) call find_energy_index(E) + call calculate_elastic_xs(nuc % i_nuclide_0K, NONE) + xs_0K = micro_xs(i_nuclide_0K) % elastic + wcf = xs_0K / micro_xs(i_nuclide) % elastic + wgt = wcf * wgt + + E = E_old + + case default + message = "Not a recognized resonance scattering treatment!" + call fatal_error() + end select end subroutine sample_target_velocity From 0a106a6eaee718b6fa52ce90cf9ad6887bb3ca67 Mon Sep 17 00:00:00 2001 From: walshjon Date: Sat, 23 Nov 2013 09:49:22 -0800 Subject: [PATCH 07/71] allow for diff E ranges and methods for each scatterer --- src/templates/settings.rnc | 10 ++++++---- src/templates/settings_t.xml | 6 +++--- 2 files changed, 9 insertions(+), 7 deletions(-) diff --git a/src/templates/settings.rnc b/src/templates/settings.rnc index f846e950d..735fc6c4f 100644 --- a/src/templates/settings.rnc +++ b/src/templates/settings.rnc @@ -115,15 +115,17 @@ element settings { }? & element resonance_scattering { - (element method { xsd:string { maxLength = "16" } } | - attribute method { xsd:string { maxLength = "16" } }) & + (element method { list { xsd:string { maxLength = "16" }+ } | + attribute method { list { xsd:string { maxLength = "16" }+ }) & (element scatterer { list { xsd:string { maxLength = "12" }+ } } | attribute scatterer { list { xsd:string { maxLength = "12" }+ } }) & (element xs_label { list { xsd:string { maxLength = "12" }+ } } | attribute xs_label { list { xsd:string { maxLength = "12" }+ } }) & (element xs_label_0K { list { xsd:string { maxLength = "12" }+ } } | attribute xs_label_0K { list { xsd:string { maxLength = "12" }+ } }) & - (element E_min { xsd:double } | attribute E_min { xsd:double }) & - (element E_max { xsd:double } | attribute E_max { xsd:double }) + (element E_min { list { xsd:double+ } } | + attribute E_min { list { xsd:double+ } }) & + (element E_max { list { xsd:double+ } } | + attribute E_max { list { xsd:double+ } }) }? } diff --git a/src/templates/settings_t.xml b/src/templates/settings_t.xml index 7fbf624d2..dbceb7550 100644 --- a/src/templates/settings_t.xml +++ b/src/templates/settings_t.xml @@ -43,12 +43,12 @@ - + - - + + From 9d6d66e33c4cdb4f4136801f72861fed76948946 Mon Sep 17 00:00:00 2001 From: walshjon Date: Sat, 23 Nov 2013 09:51:09 -0800 Subject: [PATCH 08/71] added resonance scattering header --- src/res_scat_header.F90 | 60 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 60 insertions(+) create mode 100644 src/res_scat_header.F90 diff --git a/src/res_scat_header.F90 b/src/res_scat_header.F90 new file mode 100644 index 000000000..3007acc80 --- /dev/null +++ b/src/res_scat_header.F90 @@ -0,0 +1,60 @@ +module res_scat_header + + implicit none + private + + type, public :: ResScatterer + + character(10) :: name ! name of nuclide, e.g. 92235.03c + integer :: zaid ! Z and A identifier, e.g. 92235 + integer :: listing ! index in xs_listings + real(8) :: awr ! weight of nucleus in neutron masses + real(8) :: kT ! temperature in MeV (k*T) + + ! Energy grid information + integer :: n_grid + integer, allocatable :: grid_index(:) ! pointers to union grid + real(8), allocatable :: energy(:) ! energy values corresponding to xs + + ! CDF of neutron velocity x cross section + real(8), allocatable :: xs_cdf(:) + + ! Microscopic elastic cross section + real(8), allocatable :: elastic(:) + + ! lower cutoff energy for resonance scattering + real(8) :: E_min + + ! upper cutoff energy for resonance scattering + real(8) :: E_max + + ! target velocity sampling scheme + character(16) :: scheme + + ! Type-Bound procedures + contains + procedure :: clear => res_scatterer_clear ! Deallocates resonant scatterer + + end type ResScatterer + +contains + +!=============================================================================== +! RES_SCATTERER_CLEAR resets and deallocates data in ResScatterer. +!=============================================================================== + + subroutine res_scatterer_clear(this) + + class(ResScatterer), intent(inout) :: this ! the ResScatterer object to clear + + integer :: i ! Loop counter + + if (allocated(this % grid_index)) & + deallocate(this % grid_index) + + if (allocated(this % energy)) & + deallocate(this % elastic, this % xs_cdf, this % energy) + + end subroutine res_scatterer_clear + +end module res_scat_header From 03edddff8a579051fee61dc60e9fae792b6040c8 Mon Sep 17 00:00:00 2001 From: walshjon Date: Sat, 23 Nov 2013 09:52:52 -0800 Subject: [PATCH 09/71] cleaned up variables to switch to the ones defined in res_scat_header --- src/ace_header.F90 | 58 +--------- src/global.F90 | 35 ++++-- src/physics.F90 | 271 +++++++++++++++++++++++---------------------- 3 files changed, 162 insertions(+), 202 deletions(-) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 1be53134a..4f0bb6e5d 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -110,6 +110,7 @@ module ace_header ! Resonance scattering info logical :: resonant ! is nuclide to be treated as a resonant scatterer? + integer :: i_0K ! index into 0K nuclides (resonant scatterers) ! Fission information logical :: fissionable ! nuclide is fissionable? @@ -146,40 +147,6 @@ module ace_header procedure :: clear => nuclide_clear ! Deallocates Nuclide end type Nuclide -!=============================================================================== -! NUCLIDE_0K contains all the data for an ACE-format continuous-energy cross -! section that is required for treatment of resonance scattering. The ACE format -! (A Compact ENDF format) is used in MCNP and several other Monte Carlo codes. -!=============================================================================== - - type Nuclide_0K - character(10) :: name ! name of nuclide, e.g. 92235.03c - integer :: zaid ! Z and A identifier, e.g. 92235 - integer :: listing ! index in xs_listings - real(8) :: awr ! weight of nucleus in neutron masses - real(8) :: kT ! temperature in MeV (k*T) - - ! Energy grid information - integer :: n_grid ! # of nuclide grid points - integer, allocatable :: grid_index(:) ! pointers to union grid - real(8), allocatable :: energy(:) ! energy values corresponding to xs - - ! CDF of neutron velocity x cross section - real(8), allocatable :: xs_cdf(:) - - ! Microscopic elastic cross section - real(8), allocatable :: elastic(:) ! elastic scattering - - ! Unresolved resonance data - logical :: urr_present - integer :: urr_inelastic - type(UrrData), pointer :: urr_data => null() - - ! Type-Bound procedures - contains - procedure :: clear => nuclide_clear ! Deallocates Nuclide - end type Nuclide_0K - !=============================================================================== ! SALPHABETA contains S(a,b) data for thermal neutron scattering, typically off ! of light isotopes such as water, graphite, Be, etc @@ -398,27 +365,4 @@ module ace_header end subroutine nuclide_clear -!=============================================================================== -! NUCLIDE_0K_CLEAR resets and deallocates data in Nuclide_0K. -!=============================================================================== - - subroutine nuclide_0K_clear(this) - - class(Nuclide_0K), intent(inout) :: this ! The Nuclide object to clear - - integer :: i ! Loop counter - - if (allocated(this % grid_index)) & - deallocate(this % grid_index) - - if (allocated(this % energy)) & - deallocate(this % elastic, this % xs_cdf) - - if (associated(this % urr_data)) then - call this % urr_data % clear() - deallocate(this % urr_data) - end if - - end subroutine nuclide_0K_clear - end module ace_header diff --git a/src/global.F90 b/src/global.F90 index 4b0a4b1d0..02f618fbb 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -1,7 +1,7 @@ module global use ace_header, only: Nuclide, SAlphaBeta, xsListing, NuclideMicroXS, & - MaterialMacroXS, Nuclide_0K + MaterialMacroXS use bank_header, only: Bank use cmfd_header use constants @@ -11,6 +11,7 @@ module global use mesh_header, only: StructuredMesh use plot_header, only: ObjectPlot use set_header, only: SetInt + use res_scat_header, only: ResScatterer use source_header, only: ExtSource use tally_header, only: TallyObject, TallyMap, TallyResult use timer_header, only: Timer @@ -61,7 +62,6 @@ module global ! Cross section arrays type(Nuclide), allocatable, target :: nuclides(:) ! Nuclide cross-sections - type(Nuclide_0K), allocatable, target :: nuclides_0K(:) ! 0K nuclides type(SAlphaBeta), allocatable, target :: sab_tables(:) ! S(a,b) tables type(XsListing), allocatable, target :: xs_listings(:) ! cross_sections.xml listings @@ -70,7 +70,6 @@ module global type(MaterialMacroXS) :: material_xs ! Cache for current material integer :: n_nuclides_total ! Number of nuclide cross section tables - integer :: n_nuclides_0K_total ! Number of 0K nuclide cross section tables integer :: n_sab_tables ! Number of S(a,b) thermal scattering tables integer :: n_listings ! Number of listings in cross_sections.xml @@ -369,7 +368,19 @@ module global logical :: output_summary = .false. logical :: output_xs = .false. logical :: output_tallies = .true. + + ! ============================================================================ + ! RESONANCE SCATTERING VARIABLES + ! Is resonance scattering treated? + logical :: treat_res_scat = .false. + + ! Number of resonant scatterers + integer :: n_res_scatterers_total + + ! Main object + type(ResScatterer), allocatable, target :: res_scatterers(:) + !$omp threadprivate(micro_xs, material_xs, fission_bank, n_bank, message, & !$omp& trace, thread_id, current_work, matching_bins) @@ -403,18 +414,20 @@ contains end do deallocate(nuclides) end if - ! Deallocate 0K cross section data, listings - if (allocated(nuclides_0K)) then - ! First call the clear routines - do i = 1, size(nuclides_0K) - call nuclides_0K(i) % clear() - end do - deallocate(nuclides_0K) - end if + if (allocated(sab_tables)) deallocate(sab_tables) if (allocated(xs_listings)) deallocate(xs_listings) if (allocated(micro_xs)) deallocate(micro_xs) + ! Deallocate resonance scattering data + if (allocated(res_scatterers)) then + ! First call the clear routines + do i = 1, size(res_scatterers) + call res_scatterers(i) % clear() + end do + deallocate(res_scatterers) + end if + ! Deallocate external source if (allocated(external_source % params_space)) & deallocate(external_source % params_space) diff --git a/src/physics.F90 b/src/physics.F90 index 411722efe..abe1c3303 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -2,6 +2,7 @@ module physics use ace_header, only: Nuclide, Reaction, DistEnergy use constants + use cross_section, only: elastic_0K_xs use endf, only: reaction_name use error, only: fatal_error, warning use fission, only: nu_total, nu_delayed @@ -14,6 +15,7 @@ module physics use particle_header, only: Particle use particle_restart_write, only: write_particle_restart use random_lcg, only: prn + use res_scat_header, only: ResScatterer use search, only: binary_search use string, only: to_str @@ -344,7 +346,7 @@ contains ! Perform collision physics for elastic scattering call elastic_scatter(i_nuclide, rxn, & - p % E, p % coord0 % uvw, p % mu) + p % E, p % coord0 % uvw, p % mu, p % wgt) end if p % event_MT = ELASTIC @@ -403,13 +405,14 @@ contains ! target. !=============================================================================== - subroutine elastic_scatter(i_nuclide, rxn, E, uvw, mu_lab) + subroutine elastic_scatter(i_nuclide, rxn, E, uvw, mu_lab, wgt) integer, intent(in) :: i_nuclide type(Reaction), pointer :: rxn real(8), intent(inout) :: E real(8), intent(inout) :: uvw(3) real(8), intent(out) :: mu_lab + real(8), intent(inout) :: wgt real(8) :: awr ! atomic weight ratio of target real(8) :: mu_cm ! cosine of polar angle in center-of-mass @@ -432,7 +435,7 @@ contains ! Sample velocity of target nucleus if (.not. micro_xs(i_nuclide) % use_ptable) then - call sample_target_velocity(nuc, v_t, E, uvw) + call sample_target_velocity(nuc, v_t, E, uvw, v_n, wgt, micro_xs(i_nuclide) % elastic) else v_t = ZERO end if @@ -633,14 +636,16 @@ contains ! implemented here. !=============================================================================== - subroutine sample_target_velocity(nuc, v_target, E, uvw, v_neut, wgt) + subroutine sample_target_velocity(nuc, v_target, E, uvw, v_neut, wgt, xs_eff) - type(Nuclide), pointer :: nuc - real(8), intent(out) :: v_target(3) - real(8), intent(in) :: v_neut(3) - real(8), intent(in) :: E - real(8), intent(inout) :: wgt - real(8), intent(in) :: uvw(3) + type(Nuclide), pointer :: nuc ! target nuclide at temperature + type(ResScatterer), pointer :: nuc_0K => null() ! (resonant) target nuclide at 0K + + real(8), intent(out) :: v_target(3) + real(8), intent(in) :: v_neut(3) + real(8), intent(in) :: E + real(8), intent(in) :: uvw(3) + real(8), intent(inout) :: wgt real(8) :: kT ! equilibrium temperature of target in MeV real(8) :: alpha ! probability of sampling f2 over f1 @@ -652,148 +657,146 @@ contains real(8) :: beta_vt ! beta * speed of target real(8) :: beta_vt_sq ! (beta * speed of target)^2 real(8) :: vt ! speed of target - real(8) :: E_old ! tmp storage of current energy - logical :: reject ! resample if true +! real(8) :: E_old ! tmp storage of current energy real(8) :: E_rel ! trial relative energy real(8) :: xs_0K ! 0K xs at E_rel + real(8) :: xs_eff ! effective elastic xs at temperature T real(8) :: wcf ! weight correction factor + logical :: reject ! resample if true + + nuc_0K => res_scatterers(nuc % i_0K) + ! Determine equilibrium temperature in MeV kT = nuc % kT ! Check if nuclide is a resonant scatterer and which sampling scheme ! to use based on neutron energy if (nuc % resonant) then - if (E > E_max_res_scat) then - v_target = ZERO - return - else if (E < E_min_res_scat) then - target_sampling = 'cxs' - end if + if (E > nuc_0K % E_max) then + v_target = ZERO + return + else if (E < nuc_0K % E_min) then + nuc_0K % scheme = 'cxs' + end if else - if (E >= FREE_GAS_THRESHOLD * kT .and. nuc % awr > ONE) then - v_target = ZERO - return - else - target_sampling = 'cxs' + if (E >= FREE_GAS_THRESHOLD * kT .and. nuc % awr > ONE) then + v_target = ZERO + return + else + nuc_0K % scheme = 'cxs' + end if end if - E_old = E - ! reject unless criteria are satisfied reject = .true. - - select case (target_sampling) - case ('svt') - ! calculate beta, alpha - beta_vn = sqrt(nuc%awr * E / kT) - alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) - - do - ! Sample two random numbers - r1 = prn() - r2 = prn() - - if (prn() < alpha) then - ! With probability alpha, we sample the distribution p(y) = - ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte - ! Carlo sampler - - beta_vt_sq = -log(r1*r2) - - else - ! With probability 1-alpha, we sample the distribution p(y) = y^2 * - ! e^(-y^2). This can be done with sampling scheme C61 from the Monte - ! Carlo sampler - - c = cos(PI/TWO * prn()) - beta_vt_sq = -log(r1) - log(r2)*c*c - end if - - ! Determine beta * vt - beta_vt = sqrt(beta_vt_sq) - - ! Sample cosine of angle between neutron and target velocity - mu = TWO*prn() - ONE - - ! Determine rejection probability - accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & - /(beta_vn + beta_vt) - - ! Perform rejection sampling on vt and mu - if (prn() < accept_prob) exit - end do - - ! determine speed of target nucleus - vt = sqrt(beta_vt_sq*kT/nuc % awr) - - ! determine velocity vector of target nucleus based on neutron's velocity - ! and the sampled angle between them - v_target = vt * rotate_angle(uvw, mu) - + + select case (nuc_0K % scheme) + case ('cxs') + ! calculate beta, alpha + beta_vn = sqrt(nuc%awr * E / kT) + alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) + + do + ! Sample two random numbers + r1 = prn() + r2 = prn() + + if (prn() < alpha) then + ! With probability alpha, we sample the distribution p(y) = + ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte + ! Carlo sampler + + beta_vt_sq = -log(r1*r2) + + else + ! With probability 1-alpha, we sample the distribution p(y) = y^2 * + ! e^(-y^2). This can be done with sampling scheme C61 from the Monte + ! Carlo sampler + + c = cos(PI/TWO * prn()) + beta_vt_sq = -log(r1) - log(r2)*c*c + end if + + ! Determine beta * vt + beta_vt = sqrt(beta_vt_sq) + + ! Sample cosine of angle between neutron and target velocity + mu = TWO*prn() - ONE + + ! Determine rejection probability + accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & + /(beta_vn + beta_vt) + + ! Perform rejection sampling on vt and mu + if (prn() < accept_prob) exit + end do + + ! determine speed of target nucleus + vt = sqrt(beta_vt_sq*kT/nuc % awr) + + ! determine velocity vector of target nucleus based on neutron's velocity + ! and the sampled angle between them + v_target = vt * rotate_angle(uvw, mu) + case ('wcm') - ! calculate beta, alpha - beta_vn = sqrt(nuc%awr * E / kT) - alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) - - do - ! Sample two random numbers - r1 = prn() - r2 = prn() - - if (prn() < alpha) then - ! With probability alpha, we sample the distribution p(y) = - ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte - ! Carlo sampler - - beta_vt_sq = -log(r1*r2) - - else - ! With probability 1-alpha, we sample the distribution p(y) = y^2 * - ! e^(-y^2). This can be done with sampling scheme C61 from the Monte - ! Carlo sampler - - c = cos(PI/TWO * prn()) - beta_vt_sq = -log(r1) - log(r2)*c*c - end if - - ! Determine beta * vt - beta_vt = sqrt(beta_vt_sq) - - ! Sample cosine of angle between neutron and target velocity - mu = TWO*prn() - ONE - - ! Determine rejection probability - accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & - /(beta_vn + beta_vt) - - ! Perform rejection sampling on vt and mu - if (prn() < accept_prob) exit - end do - - ! determine speed of target nucleus - vt = sqrt(beta_vt_sq*kT/nuc % awr) - - ! determine velocity vector of target nucleus based on neutron's velocity - ! and the sampled angle between them - v_target = vt * rotate_angle(uvw, mu) - - ! adjust particle weight - E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) - E = E_rel - if (grid_method == GRID_UNION) call find_energy_index(E) - call calculate_elastic_xs(nuc % i_nuclide_0K, NONE) - xs_0K = micro_xs(i_nuclide_0K) % elastic - wcf = xs_0K / micro_xs(i_nuclide) % elastic - wgt = wcf * wgt - - E = E_old - + ! calculate beta, alpha + beta_vn = sqrt(nuc%awr * E / kT) + alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) + + do + ! Sample two random numbers + r1 = prn() + r2 = prn() + + if (prn() < alpha) then + ! With probability alpha, we sample the distribution p(y) = + ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte + ! Carlo sampler + + beta_vt_sq = -log(r1*r2) + + else + ! With probability 1-alpha, we sample the distribution p(y) = y^2 * + ! e^(-y^2). This can be done with sampling scheme C61 from the Monte + ! Carlo sampler + + c = cos(PI/TWO * prn()) + beta_vt_sq = -log(r1) - log(r2)*c*c + end if + + ! Determine beta * vt + beta_vt = sqrt(beta_vt_sq) + + ! Sample cosine of angle between neutron and target velocity + mu = TWO*prn() - ONE + + ! Determine rejection probability + accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & + /(beta_vn + beta_vt) + + ! Perform rejection sampling on vt and mu + if (prn() < accept_prob) exit + end do + + ! determine speed of target nucleus + vt = sqrt(beta_vt_sq*kT/nuc % awr) + + ! determine velocity vector of target nucleus based on neutron's velocity + ! and the sampled angle between them + v_target = vt * rotate_angle(uvw, mu) + + ! adjust particle weight + E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) + xs_0K = elastic_0K_xs(E_rel, nuc_0K, nuc % i_0K) + wcf = xs_0K / xs_eff + wgt = wcf * wgt + case default - message = "Not a recognized resonance scattering treatment!" - call fatal_error() + message = "Not a recognized resonance scattering treatment!" + call fatal_error() end select - + end subroutine sample_target_velocity !=============================================================================== From 4c9dd3f094b9c238e2d09ccb7ff3c321479d1aa5 Mon Sep 17 00:00:00 2001 From: walshjon Date: Sat, 23 Nov 2013 09:53:45 -0800 Subject: [PATCH 10/71] added required dependencies --- src/DEPENDENCIES | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/DEPENDENCIES b/src/DEPENDENCIES index e404cd991..afb953272 100644 --- a/src/DEPENDENCIES +++ b/src/DEPENDENCIES @@ -158,6 +158,7 @@ global.o: hdf5_interface.o global.o: material_header.o global.o: mesh_header.o global.o: plot_header.o +global.o: res_scat_header.o global.o: set_header.o global.o: source_header.o global.o: tally_header.o @@ -289,6 +290,7 @@ particle_restart_write.o: string.o physics.o: ace_header.o physics.o: constants.o +physics.o: cross_section.o physics.o: endf.o physics.o: error.o physics.o: fission.o From bead663f806dd48a5b3e94a936e95223e9a74740 Mon Sep 17 00:00:00 2001 From: walshjon Date: Sat, 23 Nov 2013 09:54:34 -0800 Subject: [PATCH 11/71] function for calculating 0K xs --- src/cross_section.F90 | 51 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 51 insertions(+) diff --git a/src/cross_section.F90 b/src/cross_section.F90 index 299033590..e05b18949 100644 --- a/src/cross_section.F90 +++ b/src/cross_section.F90 @@ -478,4 +478,55 @@ contains end subroutine find_energy_index +!=============================================================================== +! ELASTIC_0K_XS determines the microscopic elastic cross section for a +! nuclide of a given index in the nuclides array at the energy of the particle +!=============================================================================== + + function elastic_0K_xs(E, nuc_0K, i_0K) result(xs_out) + + type(ResScatterer), pointer :: nuc_0K + + integer, intent(in) :: i_0K ! index into 0K nuclides array + integer :: i_grid ! index on nuclide energy grid + + real(8) :: f ! interp factor on nuclide energy grid + real(8), intent(in) :: E ! trial energy + real(8) :: xs_out + + ! Determine index on nuclide energy grid + select case (grid_method) + case (GRID_UNION) + ! If we're using the unionized grid with pointers, finding the index on + ! the nuclide energy grid is as simple as looking up the pointer + + call find_energy_index(E) + i_grid = nuc_0K % grid_index(union_grid_index) + + case (GRID_NUCLIDE) + ! If we're not using the unionized grid, we have to do a binary search on + ! the nuclide energy grid in order to determine which points to + ! interpolate between + + if (E < nuc_0K % energy(1)) then + i_grid = 1 + elseif (E > nuc_0K % energy(nuc_0K % n_grid)) then + i_grid = nuc_0K % n_grid - 1 + else + i_grid = binary_search(nuc_0K % energy, nuc_0K % n_grid, E) + end if + + end select + + ! check for rare case where two energy points are the same + if (nuc_0K % energy(i_grid) == nuc_0K % energy(i_grid+1)) i_grid = i_grid + 1 + + ! calculate interpolation factor + f = (E - nuc_0K%energy(i_grid))/(nuc_0K%energy(i_grid+1) - nuc_0K%energy(i_grid)) + + ! Calculate microscopic nuclide elastic cross section + xs_out = (ONE - f) * nuc_0K % elastic(i_grid) + f * nuc_0K % elastic(i_grid+1) + + end function elastic_0K_xs + end module cross_section From 99249940e5ed150b63e9ec49e8f0d0aa296e0154 Mon Sep 17 00:00:00 2001 From: walshjon Date: Sat, 23 Nov 2013 15:12:22 -0800 Subject: [PATCH 12/71] moved contents of res_scat_header to ace_header --- src/DEPENDENCIES | 1 - src/Makefile | 4 +-- src/ace_header.F90 | 56 ++++++++++++++++++++++++++++++++++++++ src/global.F90 | 3 +-- src/input_xml.F90 | 10 +++++++ src/physics.F90 | 3 +-- src/res_scat_header.F90 | 60 ----------------------------------------- 7 files changed, 70 insertions(+), 67 deletions(-) delete mode 100644 src/res_scat_header.F90 diff --git a/src/DEPENDENCIES b/src/DEPENDENCIES index afb953272..016163ce8 100644 --- a/src/DEPENDENCIES +++ b/src/DEPENDENCIES @@ -158,7 +158,6 @@ global.o: hdf5_interface.o global.o: material_header.o global.o: mesh_header.o global.o: plot_header.o -global.o: res_scat_header.o global.o: set_header.o global.o: source_header.o global.o: tally_header.o diff --git a/src/Makefile b/src/Makefile index 4300d42e6..1a75b941c 100644 --- a/src/Makefile +++ b/src/Makefile @@ -16,7 +16,7 @@ COMPILER = gnu DEBUG = no PROFILE = no OPTIMIZE = no -MPI = no +MPI = yes OPENMP = no HDF5 = no PETSC = no @@ -25,7 +25,7 @@ PETSC = no # External Library Paths #=============================================================================== -MPI_DIR = /opt/mpich/3.0.4-$(COMPILER) +MPI_DIR = /opt/mpich/3.0.2-$(COMPILER) HDF5_DIR = /opt/hdf5/1.8.11-$(COMPILER) PHDF5_DIR = /opt/phdf5/1.8.11-$(COMPILER) PETSC_DIR = /opt/petsc/3.4.2-$(COMPILER) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 4f0bb6e5d..d8b3178e7 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -147,6 +147,44 @@ module ace_header procedure :: clear => nuclide_clear ! Deallocates Nuclide end type Nuclide +!=============================================================================== +! RESSCATTERER contains all the data for a resonance scattering nuclide at 0K +!=============================================================================== + + type :: ResScatterer + + character(10) :: name ! name of nuclide, e.g. 92235.03c + integer :: zaid ! Z and A identifier, e.g. 92235 + integer :: listing ! index in xs_listings + real(8) :: awr ! weight of nucleus in neutron masses + real(8) :: kT ! temperature in MeV (k*T) + + ! Energy grid information + integer :: n_grid + integer, allocatable :: grid_index(:) ! pointers to union grid + real(8), allocatable :: energy(:) ! energy values corresponding to xs + + ! CDF of neutron velocity x cross section + real(8), allocatable :: xs_cdf(:) + + ! Microscopic elastic cross section + real(8), allocatable :: elastic(:) + + ! lower cutoff energy for resonance scattering + real(8) :: E_min + + ! upper cutoff energy for resonance scattering + real(8) :: E_max + + ! target velocity sampling scheme + character(16) :: scheme + + ! Type-Bound procedures + contains + procedure :: clear => res_scatterer_clear ! Deallocates resonant scatterer + + end type ResScatterer + !=============================================================================== ! SALPHABETA contains S(a,b) data for thermal neutron scattering, typically off ! of light isotopes such as water, graphite, Be, etc @@ -365,4 +403,22 @@ module ace_header end subroutine nuclide_clear +!=============================================================================== +! RES_SCATTERER_CLEAR resets and deallocates data in ResScatterer. +!=============================================================================== + + subroutine res_scatterer_clear(this) + + class(ResScatterer), intent(inout) :: this ! the ResScatterer object to clear + + integer :: i ! Loop counter + + if (allocated(this % grid_index)) & + deallocate(this % grid_index) + + if (allocated(this % energy)) & + deallocate(this % elastic, this % xs_cdf, this % energy) + + end subroutine res_scatterer_clear + end module ace_header diff --git a/src/global.F90 b/src/global.F90 index 02f618fbb..2b634db40 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -1,7 +1,7 @@ module global use ace_header, only: Nuclide, SAlphaBeta, xsListing, NuclideMicroXS, & - MaterialMacroXS + MaterialMacroXS, ResScatterer use bank_header, only: Bank use cmfd_header use constants @@ -11,7 +11,6 @@ module global use mesh_header, only: StructuredMesh use plot_header, only: ObjectPlot use set_header, only: SetInt - use res_scat_header, only: ResScatterer use source_header, only: ExtSource use tally_header, only: TallyObject, TallyMap, TallyResult use timer_header, only: Timer diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 9bedbc8b3..536628ba3 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -602,6 +602,16 @@ contains #endif end if + ! set up resonance scattering treatment + call lower_case(resonance_scattering_ % method(1)) + if (resonance_scattering_ % method(1) /= '') then + treat_res_scat = .true. + n_res_scatterers_total = size(resonance_scattering_ % scatterer) + do i = 1, n_res_scatterers_total + + end do + end if + end subroutine read_settings_xml !=============================================================================== diff --git a/src/physics.F90 b/src/physics.F90 index abe1c3303..fdd4f50f8 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -1,6 +1,6 @@ module physics - use ace_header, only: Nuclide, Reaction, DistEnergy + use ace_header, only: Nuclide, Reaction, DistEnergy, ResScatterer use constants use cross_section, only: elastic_0K_xs use endf, only: reaction_name @@ -15,7 +15,6 @@ module physics use particle_header, only: Particle use particle_restart_write, only: write_particle_restart use random_lcg, only: prn - use res_scat_header, only: ResScatterer use search, only: binary_search use string, only: to_str diff --git a/src/res_scat_header.F90 b/src/res_scat_header.F90 deleted file mode 100644 index 3007acc80..000000000 --- a/src/res_scat_header.F90 +++ /dev/null @@ -1,60 +0,0 @@ -module res_scat_header - - implicit none - private - - type, public :: ResScatterer - - character(10) :: name ! name of nuclide, e.g. 92235.03c - integer :: zaid ! Z and A identifier, e.g. 92235 - integer :: listing ! index in xs_listings - real(8) :: awr ! weight of nucleus in neutron masses - real(8) :: kT ! temperature in MeV (k*T) - - ! Energy grid information - integer :: n_grid - integer, allocatable :: grid_index(:) ! pointers to union grid - real(8), allocatable :: energy(:) ! energy values corresponding to xs - - ! CDF of neutron velocity x cross section - real(8), allocatable :: xs_cdf(:) - - ! Microscopic elastic cross section - real(8), allocatable :: elastic(:) - - ! lower cutoff energy for resonance scattering - real(8) :: E_min - - ! upper cutoff energy for resonance scattering - real(8) :: E_max - - ! target velocity sampling scheme - character(16) :: scheme - - ! Type-Bound procedures - contains - procedure :: clear => res_scatterer_clear ! Deallocates resonant scatterer - - end type ResScatterer - -contains - -!=============================================================================== -! RES_SCATTERER_CLEAR resets and deallocates data in ResScatterer. -!=============================================================================== - - subroutine res_scatterer_clear(this) - - class(ResScatterer), intent(inout) :: this ! the ResScatterer object to clear - - integer :: i ! Loop counter - - if (allocated(this % grid_index)) & - deallocate(this % grid_index) - - if (allocated(this % energy)) & - deallocate(this % elastic, this % xs_cdf, this % energy) - - end subroutine res_scatterer_clear - -end module res_scat_header From 78746e1a928a07100e051626e123704065f11b5b Mon Sep 17 00:00:00 2001 From: walshjon Date: Sun, 24 Nov 2013 16:40:41 -0800 Subject: [PATCH 13/71] started setting up reading in 0K xs --- src/ace.F90 | 204 +++++++++++++++++++++++++++++++++++++++++++++ src/ace_header.F90 | 43 +++++----- src/input_xml.F90 | 8 +- 3 files changed, 233 insertions(+), 22 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index d54aa83c2..8ae447d4c 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -35,6 +35,8 @@ contains integer :: i ! index in materials array integer :: j ! index over nuclides in material integer :: k ! index over S(a,b) tables in material + integer :: l ! index over 0K nuclides + integer :: index_res_scatterers ! index into res_scatterers integer :: i_listing ! index in xs_listings array integer :: i_nuclide ! index in nuclides integer :: i_sab ! index in sab_tables @@ -58,6 +60,8 @@ contains ! ========================================================================== ! READ ALL ACE CROSS SECTION TABLES + index_res_scatterers = 0 + ! Loop over all files MATERIAL_LOOP: do i = 1, n_materials mat => materials(i) @@ -71,6 +75,15 @@ contains name = xs_listings(i_listing) % name alias = xs_listings(i_listing) % alias + ! check if nuclide's a resonant scatterer + do l = 1, n_res_scatterers_total + if (name == res_scatterers(l) % name) then + nuclides(i_nuclide) % resonant = .true. + index_res_scatterers = index_res_scatterers + 1 + nuclides(i_nuclide) % i_0k = index_res_scatterers + end if + end do + ! Keep track of what listing is associated with this nuclide nuc => nuclides(i_nuclide) nuc % listing = i_listing @@ -170,6 +183,26 @@ contains ! Avoid some valgrind leak errors call already_read % clear() + + ! check if nuclide's a resonant scatterer + do l = 1, n_res_scatterers_total + name = res_scatterers(l) % scatterer + i_listing = xs_listing_dict % get_key(name) + name = xs_listings(i_listing) % name + alias = xs_listings(i_listing) % alias + + nuc => nuclides(i_nuclide) + nuc % listing = i_listing + + ! Read the ACE table into the appropriate entry on the nuclides + ! array + call read_ace_table(i_nuclide, i_listing) + + ! Add name and alias to dictionary + call already_read % add(name) + call already_read % add(alias) + end if + end do end subroutine read_xs @@ -344,6 +377,177 @@ contains end subroutine read_ace_table +!=============================================================================== +! READ_0K_ACE_TABLE reads a single cross section table in either ASCII or binary +! format. This routine reads the header data for each table and then calls +! appropriate subroutines to parse the actual data. +!=============================================================================== + + subroutine read_0K_ace_table(i_table, i_listing) + + integer, intent(in) :: i_table ! index in nuclides/sab_tables + integer, intent(in) :: i_listing ! index in xs_listings + + integer :: i ! loop index for XSS records + integer :: j, j1, j2 ! indices in XSS + integer :: record_length ! Fortran record length + integer :: location ! location of ACE table + integer :: entries ! number of entries on each record + integer :: length ! length of ACE table + integer :: in = 7 ! file unit + integer :: zaids(16) ! list of ZAIDs (only used for S(a,b)) + integer :: filetype ! filetype (ASCII or BINARY) + real(8) :: kT ! temperature of table + real(8) :: awrs(16) ! list of atomic weight ratios (not used) + real(8) :: awr ! atomic weight ratio for table + logical :: file_exists ! does ACE library exist? + character(7) :: readable ! is ACE library readable? + character(10) :: name ! name of ACE table + character(10) :: date_ ! date ACE library was processed + character(10) :: mat ! material identifier + character(70) :: comment ! comment for ACE table + character(MAX_FILE_LEN) :: filename ! path to ACE cross section library + type(Nuclide), pointer :: nuc => null() + type(SAlphaBeta), pointer :: sab => null() + type(XsListing), pointer :: listing => null() + + ! determine path, record length, and location of table + listing => xs_listings(i_listing) + filename = listing % path + record_length = listing % recl + location = listing % location + entries = listing % entries + filetype = listing % filetype + + ! Check if ACE library exists and is readable + inquire(FILE=filename, EXIST=file_exists, READ=readable) + if (.not. file_exists) then + message = "ACE library '" // trim(filename) // "' does not exist!" + call fatal_error() + elseif (readable(1:3) == 'NO') then + message = "ACE library '" // trim(filename) // "' is not readable! & + &Change file permissions with chmod command." + call fatal_error() + end if + + ! display message + message = "Loading ACE cross section table: " // listing % name + call write_message(6) + + if (filetype == ASCII) then + ! ======================================================================= + ! READ ACE TABLE IN ASCII FORMAT + + ! Find location of table + open(UNIT=in, FILE=filename, STATUS='old', ACTION='read') + rewind(UNIT=in) + do i = 1, location - 1 + read(UNIT=in, FMT=*) + end do + + ! Read first line of header + read(UNIT=in, FMT='(A10,2G12.0,1X,A10)') name, awr, kT, date_ + + ! Check that correct xs was found -- if cross_sections.xml is broken, the + ! location of the table may be wrong + if(adjustl(name) /= adjustl(listing % name)) then + message = "XS listing entry " // trim(listing % name) // " did not & + &match ACE data, " // trim(name) // " found instead." + call fatal_error() + end if + + ! Read more header and NXS and JXS + read(UNIT=in, FMT=100) comment, mat, & + (zaids(i), awrs(i), i=1,16), NXS, JXS +100 format(A70,A10/4(I7,F11.0)/4(I7,F11.0)/4(I7,F11.0)/4(I7,F11.0)/& + ,8I9/8I9/8I9/8I9/8I9/8I9) + + ! determine table length + length = NXS(1) + allocate(XSS(length)) + + ! Read XSS array + read(UNIT=in, FMT='(4G20.0)') XSS + + ! Close ACE file + close(UNIT=in) + + elseif (filetype == BINARY) then + ! ======================================================================= + ! READ ACE TABLE IN BINARY FORMAT + + ! Open ACE file + open(UNIT=in, FILE=filename, STATUS='old', ACTION='read', & + ACCESS='direct', RECL=record_length) + + ! Read all header information + read(UNIT=in, REC=location) name, awr, kT, date_, & + comment, mat, (zaids(i), awrs(i), i=1,16), NXS, JXS + + ! determine table length + length = NXS(1) + allocate(XSS(length)) + + ! Read remaining records with XSS + do i = 1, (length + entries - 1)/entries + j1 = 1 + (i-1)*entries + j2 = min(length, j1 + entries - 1) + read(UNIT=IN, REC=location + i) (XSS(j), j=j1,j2) + end do + + ! Close ACE file + close(UNIT=in) + end if + + ! ========================================================================== + ! PARSE DATA BASED ON NXS, JXS, AND XSS ARRAYS + + select case(listing % type) + case (ACE_NEUTRON) + nuc => nuclides(i_table) + nuc % name = name + nuc % awr = awr + nuc % kT = kT + nuc % zaid = NXS(2) + + ! read all blocks + call read_esz(nuc) + call read_nu_data(nuc) + call read_reactions(nuc) + call read_angular_dist(nuc) + call read_energy_dist(nuc) + call read_unr_res(nuc) + + ! Currently subcritical fixed source calculations are not allowed. Thus, + ! if any fissionable material is found in a fixed source calculation, + ! abort the run. + if (run_mode == MODE_FIXEDSOURCE .and. nuc % fissionable) then + message = "Cannot have fissionable material in a fixed source run." + call fatal_error() + end if + + ! for fissionable nuclides, precalculate microscopic nu-fission cross + ! sections so that we don't need to call the nu_total function during + ! cross section lookups + + if (nuc % fissionable) call generate_nu_fission(nuc) + + case (ACE_THERMAL) + sab => sab_tables(i_table) + sab % name = name + sab % awr = awr + sab % kT = kT + sab % zaid = zaids(1) + + call read_thermal_data(sab) + end select + + deallocate(XSS) + if(associated(nuc)) nullify(nuc) + if(associated(sab)) nullify(sab) + + end subroutine read_0K_ace_table + !=============================================================================== ! READ_ESZ - reads through the ESZ block. This block contains the energy grid, ! total xs, absorption xs, elastic scattering xs, and heating numbers. diff --git a/src/ace_header.F90 b/src/ace_header.F90 index d8b3178e7..425d2a36c 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -153,36 +153,37 @@ module ace_header type :: ResScatterer - character(10) :: name ! name of nuclide, e.g. 92235.03c - integer :: zaid ! Z and A identifier, e.g. 92235 - integer :: listing ! index in xs_listings - real(8) :: awr ! weight of nucleus in neutron masses - real(8) :: kT ! temperature in MeV (k*T) + character(10) :: name ! name of nuclide, e.g. 92235.70c + character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c +! integer :: zaid ! Z and A identifier, e.g. 92235 +! integer :: listing ! index in xs_listings +! real(8) :: awr ! weight of nucleus in neutron masses +! real(8) :: kT ! temperature in MeV (k*T) - ! Energy grid information - integer :: n_grid - integer, allocatable :: grid_index(:) ! pointers to union grid - real(8), allocatable :: energy(:) ! energy values corresponding to xs + ! Energy grid information +! integer :: n_grid +! integer, allocatable :: grid_index(:) ! pointers to union grid +! real(8), allocatable :: energy(:) ! energy values corresponding to xs - ! CDF of neutron velocity x cross section - real(8), allocatable :: xs_cdf(:) + ! CDF of neutron velocity x cross section +! real(8), allocatable :: xs_cdf(:) - ! Microscopic elastic cross section - real(8), allocatable :: elastic(:) + ! Microscopic elastic cross section +! real(8), allocatable :: elastic(:) - ! lower cutoff energy for resonance scattering + ! lower cutoff energy for resonance scattering real(8) :: E_min - ! upper cutoff energy for resonance scattering + ! upper cutoff energy for resonance scattering real(8) :: E_max - ! target velocity sampling scheme + ! target velocity sampling scheme character(16) :: scheme - - ! Type-Bound procedures - contains - procedure :: clear => res_scatterer_clear ! Deallocates resonant scatterer - + + ! Type-Bound procedures + contains + procedure :: clear => res_scatterer_clear ! Deallocates resonant scatterer + end type ResScatterer !=============================================================================== diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 536628ba3..32ea3e2f6 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -607,8 +607,13 @@ contains if (resonance_scattering_ % method(1) /= '') then treat_res_scat = .true. n_res_scatterers_total = size(resonance_scattering_ % scatterer) + allocate(res_scatterers(n_res_scatterers_total)) do i = 1, n_res_scatterers_total - + res_scatterers(i) % name = trim(resonance_scattering_ % xs_label(i)) + res_scatterers(i) % name_0K = trim(resonance_scattering_ % xs_0K_label(i)) + res_scatterers(i) % scheme = trim(resonance_scattering_ % method(i)) + res_scatterers(i) % E_min = resonance_scattering_ % E_min(i) + res_scatterers(i) % E_max = resonance_scattering_ % E_max(i) end do end if @@ -1052,6 +1057,7 @@ contains integer :: i ! loop index for materials integer :: j ! loop index for nuclides + integer :: k ! loop index for resonant scatterers integer :: n ! number of nuclides integer :: n_sab ! number of sab tables for a material integer :: index_list ! index in xs_listings array From e77d2d51ff692b054d77e37e1c920c23ec5e5762 Mon Sep 17 00:00:00 2001 From: walshjon Date: Tue, 26 Nov 2013 10:09:35 -0800 Subject: [PATCH 14/71] incorporated ResScatterer derived type into Nuclide --- src/ace_header.F90 | 71 +++++++--------------------------------------- 1 file changed, 10 insertions(+), 61 deletions(-) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 425d2a36c..b88003207 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -109,8 +109,13 @@ module ace_header real(8), allocatable :: heating(:) ! heating ! Resonance scattering info - logical :: resonant ! is nuclide to be treated as a resonant scatterer? - integer :: i_0K ! index into 0K nuclides (resonant scatterers) + logical :: resonant = .false. ! resonant scatterer? + character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c + character(16) :: scheme ! target velocity sampling scheme + real(8), allocatable :: xs_cdf(:) ! CDF of v_rel times cross section + real(8), allocatable :: elastic_0K(:) ! Microscopic elastic cross section + real(8) :: E_min ! lower cutoff energy for res scattering + real(8) :: E_max ! upper cutoff energy for res scattering ! Fission information logical :: fissionable ! nuclide is fissionable? @@ -146,46 +151,7 @@ module ace_header contains procedure :: clear => nuclide_clear ! Deallocates Nuclide end type Nuclide - -!=============================================================================== -! RESSCATTERER contains all the data for a resonance scattering nuclide at 0K -!=============================================================================== - - type :: ResScatterer - - character(10) :: name ! name of nuclide, e.g. 92235.70c - character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c -! integer :: zaid ! Z and A identifier, e.g. 92235 -! integer :: listing ! index in xs_listings -! real(8) :: awr ! weight of nucleus in neutron masses -! real(8) :: kT ! temperature in MeV (k*T) - - ! Energy grid information -! integer :: n_grid -! integer, allocatable :: grid_index(:) ! pointers to union grid -! real(8), allocatable :: energy(:) ! energy values corresponding to xs - - ! CDF of neutron velocity x cross section -! real(8), allocatable :: xs_cdf(:) - - ! Microscopic elastic cross section -! real(8), allocatable :: elastic(:) - - ! lower cutoff energy for resonance scattering - real(8) :: E_min - - ! upper cutoff energy for resonance scattering - real(8) :: E_max - - ! target velocity sampling scheme - character(16) :: scheme - ! Type-Bound procedures - contains - procedure :: clear => res_scatterer_clear ! Deallocates resonant scatterer - - end type ResScatterer - !=============================================================================== ! SALPHABETA contains S(a,b) data for thermal neutron scattering, typically off ! of light isotopes such as water, graphite, Be, etc @@ -363,8 +329,9 @@ module ace_header deallocate(this % grid_index) if (allocated(this % energy)) & - deallocate(this % total, this % elastic, this % fission, & - this % nu_fission, this % absorption) + deallocate(this % total, this % elastic, this % fission, & + this % nu_fission, this % absorption, & + this % elastic_0K, this % xs_cdf) if (allocated(this % heating)) & deallocate(this % heating) @@ -404,22 +371,4 @@ module ace_header end subroutine nuclide_clear -!=============================================================================== -! RES_SCATTERER_CLEAR resets and deallocates data in ResScatterer. -!=============================================================================== - - subroutine res_scatterer_clear(this) - - class(ResScatterer), intent(inout) :: this ! the ResScatterer object to clear - - integer :: i ! Loop counter - - if (allocated(this % grid_index)) & - deallocate(this % grid_index) - - if (allocated(this % energy)) & - deallocate(this % elastic, this % xs_cdf, this % energy) - - end subroutine res_scatterer_clear - end module ace_header From e69706b92188e8b15d6f7faf68228258bcac2342 Mon Sep 17 00:00:00 2001 From: walshjon Date: Tue, 26 Nov 2013 10:12:51 -0800 Subject: [PATCH 15/71] removed separate 0K subroutines --- src/ace.F90 | 215 +++------------------------------------------------- 1 file changed, 11 insertions(+), 204 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index 8ae447d4c..0cb97c647 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -35,11 +35,11 @@ contains integer :: i ! index in materials array integer :: j ! index over nuclides in material integer :: k ! index over S(a,b) tables in material - integer :: l ! index over 0K nuclides - integer :: index_res_scatterers ! index into res_scatterers + integer :: l ! index over res_scatterers integer :: i_listing ! index in xs_listings array integer :: i_nuclide ! index in nuclides integer :: i_sab ! index in sab_tables + integer :: i_res_scat = 0 ! index in res_scatterers integer :: m ! position for sorting integer :: temp_nuclide ! temporary value for sorting integer :: temp_table ! temporary value for sorting @@ -60,8 +60,6 @@ contains ! ========================================================================== ! READ ALL ACE CROSS SECTION TABLES - index_res_scatterers = 0 - ! Loop over all files MATERIAL_LOOP: do i = 1, n_materials mat => materials(i) @@ -75,19 +73,19 @@ contains name = xs_listings(i_listing) % name alias = xs_listings(i_listing) % alias - ! check if nuclide's a resonant scatterer - do l = 1, n_res_scatterers_total - if (name == res_scatterers(l) % name) then - nuclides(i_nuclide) % resonant = .true. - index_res_scatterers = index_res_scatterers + 1 - nuclides(i_nuclide) % i_0k = index_res_scatterers - end if - end do - ! Keep track of what listing is associated with this nuclide nuc => nuclides(i_nuclide) nuc % listing = i_listing + do l = 1, n_res_scatterers_total + if (name == res_scatterers(l) % name) then + i_res_scat = i_res_scat + 1 + nuclides(i_nuclide) % resonant = .true. + nuclides(i_nuclide) % i_0K = i_res_scat + exit + end if + end do + ! Read the ACE table into the appropriate entry on the nuclides ! array call read_ace_table(i_nuclide, i_listing) @@ -183,26 +181,6 @@ contains ! Avoid some valgrind leak errors call already_read % clear() - - ! check if nuclide's a resonant scatterer - do l = 1, n_res_scatterers_total - name = res_scatterers(l) % scatterer - i_listing = xs_listing_dict % get_key(name) - name = xs_listings(i_listing) % name - alias = xs_listings(i_listing) % alias - - nuc => nuclides(i_nuclide) - nuc % listing = i_listing - - ! Read the ACE table into the appropriate entry on the nuclides - ! array - call read_ace_table(i_nuclide, i_listing) - - ! Add name and alias to dictionary - call already_read % add(name) - call already_read % add(alias) - end if - end do end subroutine read_xs @@ -377,177 +355,6 @@ contains end subroutine read_ace_table -!=============================================================================== -! READ_0K_ACE_TABLE reads a single cross section table in either ASCII or binary -! format. This routine reads the header data for each table and then calls -! appropriate subroutines to parse the actual data. -!=============================================================================== - - subroutine read_0K_ace_table(i_table, i_listing) - - integer, intent(in) :: i_table ! index in nuclides/sab_tables - integer, intent(in) :: i_listing ! index in xs_listings - - integer :: i ! loop index for XSS records - integer :: j, j1, j2 ! indices in XSS - integer :: record_length ! Fortran record length - integer :: location ! location of ACE table - integer :: entries ! number of entries on each record - integer :: length ! length of ACE table - integer :: in = 7 ! file unit - integer :: zaids(16) ! list of ZAIDs (only used for S(a,b)) - integer :: filetype ! filetype (ASCII or BINARY) - real(8) :: kT ! temperature of table - real(8) :: awrs(16) ! list of atomic weight ratios (not used) - real(8) :: awr ! atomic weight ratio for table - logical :: file_exists ! does ACE library exist? - character(7) :: readable ! is ACE library readable? - character(10) :: name ! name of ACE table - character(10) :: date_ ! date ACE library was processed - character(10) :: mat ! material identifier - character(70) :: comment ! comment for ACE table - character(MAX_FILE_LEN) :: filename ! path to ACE cross section library - type(Nuclide), pointer :: nuc => null() - type(SAlphaBeta), pointer :: sab => null() - type(XsListing), pointer :: listing => null() - - ! determine path, record length, and location of table - listing => xs_listings(i_listing) - filename = listing % path - record_length = listing % recl - location = listing % location - entries = listing % entries - filetype = listing % filetype - - ! Check if ACE library exists and is readable - inquire(FILE=filename, EXIST=file_exists, READ=readable) - if (.not. file_exists) then - message = "ACE library '" // trim(filename) // "' does not exist!" - call fatal_error() - elseif (readable(1:3) == 'NO') then - message = "ACE library '" // trim(filename) // "' is not readable! & - &Change file permissions with chmod command." - call fatal_error() - end if - - ! display message - message = "Loading ACE cross section table: " // listing % name - call write_message(6) - - if (filetype == ASCII) then - ! ======================================================================= - ! READ ACE TABLE IN ASCII FORMAT - - ! Find location of table - open(UNIT=in, FILE=filename, STATUS='old', ACTION='read') - rewind(UNIT=in) - do i = 1, location - 1 - read(UNIT=in, FMT=*) - end do - - ! Read first line of header - read(UNIT=in, FMT='(A10,2G12.0,1X,A10)') name, awr, kT, date_ - - ! Check that correct xs was found -- if cross_sections.xml is broken, the - ! location of the table may be wrong - if(adjustl(name) /= adjustl(listing % name)) then - message = "XS listing entry " // trim(listing % name) // " did not & - &match ACE data, " // trim(name) // " found instead." - call fatal_error() - end if - - ! Read more header and NXS and JXS - read(UNIT=in, FMT=100) comment, mat, & - (zaids(i), awrs(i), i=1,16), NXS, JXS -100 format(A70,A10/4(I7,F11.0)/4(I7,F11.0)/4(I7,F11.0)/4(I7,F11.0)/& - ,8I9/8I9/8I9/8I9/8I9/8I9) - - ! determine table length - length = NXS(1) - allocate(XSS(length)) - - ! Read XSS array - read(UNIT=in, FMT='(4G20.0)') XSS - - ! Close ACE file - close(UNIT=in) - - elseif (filetype == BINARY) then - ! ======================================================================= - ! READ ACE TABLE IN BINARY FORMAT - - ! Open ACE file - open(UNIT=in, FILE=filename, STATUS='old', ACTION='read', & - ACCESS='direct', RECL=record_length) - - ! Read all header information - read(UNIT=in, REC=location) name, awr, kT, date_, & - comment, mat, (zaids(i), awrs(i), i=1,16), NXS, JXS - - ! determine table length - length = NXS(1) - allocate(XSS(length)) - - ! Read remaining records with XSS - do i = 1, (length + entries - 1)/entries - j1 = 1 + (i-1)*entries - j2 = min(length, j1 + entries - 1) - read(UNIT=IN, REC=location + i) (XSS(j), j=j1,j2) - end do - - ! Close ACE file - close(UNIT=in) - end if - - ! ========================================================================== - ! PARSE DATA BASED ON NXS, JXS, AND XSS ARRAYS - - select case(listing % type) - case (ACE_NEUTRON) - nuc => nuclides(i_table) - nuc % name = name - nuc % awr = awr - nuc % kT = kT - nuc % zaid = NXS(2) - - ! read all blocks - call read_esz(nuc) - call read_nu_data(nuc) - call read_reactions(nuc) - call read_angular_dist(nuc) - call read_energy_dist(nuc) - call read_unr_res(nuc) - - ! Currently subcritical fixed source calculations are not allowed. Thus, - ! if any fissionable material is found in a fixed source calculation, - ! abort the run. - if (run_mode == MODE_FIXEDSOURCE .and. nuc % fissionable) then - message = "Cannot have fissionable material in a fixed source run." - call fatal_error() - end if - - ! for fissionable nuclides, precalculate microscopic nu-fission cross - ! sections so that we don't need to call the nu_total function during - ! cross section lookups - - if (nuc % fissionable) call generate_nu_fission(nuc) - - case (ACE_THERMAL) - sab => sab_tables(i_table) - sab % name = name - sab % awr = awr - sab % kT = kT - sab % zaid = zaids(1) - - call read_thermal_data(sab) - end select - - deallocate(XSS) - if(associated(nuc)) nullify(nuc) - if(associated(sab)) nullify(sab) - - end subroutine read_0K_ace_table - !=============================================================================== ! READ_ESZ - reads through the ESZ block. This block contains the energy grid, ! total xs, absorption xs, elastic scattering xs, and heating numbers. From 4c4e875262963f9f36efbc0b8af59390b6560b0d Mon Sep 17 00:00:00 2001 From: walshjon Date: Tue, 26 Nov 2013 10:18:06 -0800 Subject: [PATCH 16/71] removed extraneous res scatter variables --- src/global.F90 | 14 +------------- 1 file changed, 1 insertion(+), 13 deletions(-) diff --git a/src/global.F90 b/src/global.F90 index 2b634db40..5f32374c5 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -1,7 +1,7 @@ module global use ace_header, only: Nuclide, SAlphaBeta, xsListing, NuclideMicroXS, & - MaterialMacroXS, ResScatterer + MaterialMacroXS use bank_header, only: Bank use cmfd_header use constants @@ -368,18 +368,6 @@ module global logical :: output_xs = .false. logical :: output_tallies = .true. - ! ============================================================================ - ! RESONANCE SCATTERING VARIABLES - - ! Is resonance scattering treated? - logical :: treat_res_scat = .false. - - ! Number of resonant scatterers - integer :: n_res_scatterers_total - - ! Main object - type(ResScatterer), allocatable, target :: res_scatterers(:) - !$omp threadprivate(micro_xs, material_xs, fission_bank, n_bank, message, & !$omp& trace, thread_id, current_work, matching_bins) From 0a01092cc855861cac5e6f28f0139d9efa6c3ff7 Mon Sep 17 00:00:00 2001 From: walshjon Date: Tue, 26 Nov 2013 10:42:32 -0800 Subject: [PATCH 17/71] removed dependence on ResScatterer type --- src/ace.F90 | 13 +------------ src/cross_section.F90 | 33 +++++++++++++++------------------ src/global.F90 | 9 --------- src/input_xml.F90 | 16 +--------------- src/physics.F90 | 26 +++++++++++++++----------- 5 files changed, 32 insertions(+), 65 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index 0cb97c647..005a17d17 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -35,11 +35,9 @@ contains integer :: i ! index in materials array integer :: j ! index over nuclides in material integer :: k ! index over S(a,b) tables in material - integer :: l ! index over res_scatterers integer :: i_listing ! index in xs_listings array integer :: i_nuclide ! index in nuclides integer :: i_sab ! index in sab_tables - integer :: i_res_scat = 0 ! index in res_scatterers integer :: m ! position for sorting integer :: temp_nuclide ! temporary value for sorting integer :: temp_table ! temporary value for sorting @@ -66,7 +64,7 @@ contains NUCLIDE_LOOP: do j = 1, mat % n_nuclides name = mat % names(j) - + print*, name if (.not. already_read % contains(name)) then i_listing = xs_listing_dict % get_key(name) i_nuclide = nuclide_dict % get_key(name) @@ -77,15 +75,6 @@ contains nuc => nuclides(i_nuclide) nuc % listing = i_listing - do l = 1, n_res_scatterers_total - if (name == res_scatterers(l) % name) then - i_res_scat = i_res_scat + 1 - nuclides(i_nuclide) % resonant = .true. - nuclides(i_nuclide) % i_0K = i_res_scat - exit - end if - end do - ! Read the ACE table into the appropriate entry on the nuclides ! array call read_ace_table(i_nuclide, i_listing) diff --git a/src/cross_section.F90 b/src/cross_section.F90 index e05b18949..086d758af 100644 --- a/src/cross_section.F90 +++ b/src/cross_section.F90 @@ -479,20 +479,17 @@ contains end subroutine find_energy_index !=============================================================================== -! ELASTIC_0K_XS determines the microscopic elastic cross section for a +! ELASTIC_0K_XS determines the microscopic 0K elastic cross section for a ! nuclide of a given index in the nuclides array at the energy of the particle !=============================================================================== - function elastic_0K_xs(E, nuc_0K, i_0K) result(xs_out) + function elastic_0K_xs(E, nuc) result(xs_out) - type(ResScatterer), pointer :: nuc_0K - - integer, intent(in) :: i_0K ! index into 0K nuclides array - integer :: i_grid ! index on nuclide energy grid - - real(8) :: f ! interp factor on nuclide energy grid - real(8), intent(in) :: E ! trial energy - real(8) :: xs_out + type(Nuclide), pointer :: nuc ! target nuclide at temperature + integer :: i_grid ! index on nuclide energy grid + real(8) :: f ! interp factor on nuclide energy grid + real(8), intent(in) :: E ! trial energy + real(8) :: xs_out ! Determine index on nuclide energy grid select case (grid_method) @@ -501,31 +498,31 @@ contains ! the nuclide energy grid is as simple as looking up the pointer call find_energy_index(E) - i_grid = nuc_0K % grid_index(union_grid_index) + i_grid = nuc % grid_index(union_grid_index) case (GRID_NUCLIDE) ! If we're not using the unionized grid, we have to do a binary search on ! the nuclide energy grid in order to determine which points to ! interpolate between - if (E < nuc_0K % energy(1)) then + if (E < nuc % energy(1)) then i_grid = 1 - elseif (E > nuc_0K % energy(nuc_0K % n_grid)) then - i_grid = nuc_0K % n_grid - 1 + elseif (E > nuc % energy(nuc % n_grid)) then + i_grid = nuc % n_grid - 1 else - i_grid = binary_search(nuc_0K % energy, nuc_0K % n_grid, E) + i_grid = binary_search(nuc % energy, nuc % n_grid, E) end if end select ! check for rare case where two energy points are the same - if (nuc_0K % energy(i_grid) == nuc_0K % energy(i_grid+1)) i_grid = i_grid + 1 + if (nuc % energy(i_grid) == nuc % energy(i_grid+1)) i_grid = i_grid + 1 ! calculate interpolation factor - f = (E - nuc_0K%energy(i_grid))/(nuc_0K%energy(i_grid+1) - nuc_0K%energy(i_grid)) + f = (E - nuc%energy(i_grid))/(nuc%energy(i_grid+1) - nuc%energy(i_grid)) ! Calculate microscopic nuclide elastic cross section - xs_out = (ONE - f) * nuc_0K % elastic(i_grid) + f * nuc_0K % elastic(i_grid+1) + xs_out = (ONE - f) * nuc % elastic(i_grid) + f * nuc % elastic(i_grid+1) end function elastic_0K_xs diff --git a/src/global.F90 b/src/global.F90 index 5f32374c5..8b8e929a6 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -406,15 +406,6 @@ contains if (allocated(xs_listings)) deallocate(xs_listings) if (allocated(micro_xs)) deallocate(micro_xs) - ! Deallocate resonance scattering data - if (allocated(res_scatterers)) then - ! First call the clear routines - do i = 1, size(res_scatterers) - call res_scatterers(i) % clear() - end do - deallocate(res_scatterers) - end if - ! Deallocate external source if (allocated(external_source % params_space)) & deallocate(external_source % params_space) diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 32ea3e2f6..5cfaa4bb2 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -602,21 +602,6 @@ contains #endif end if - ! set up resonance scattering treatment - call lower_case(resonance_scattering_ % method(1)) - if (resonance_scattering_ % method(1) /= '') then - treat_res_scat = .true. - n_res_scatterers_total = size(resonance_scattering_ % scatterer) - allocate(res_scatterers(n_res_scatterers_total)) - do i = 1, n_res_scatterers_total - res_scatterers(i) % name = trim(resonance_scattering_ % xs_label(i)) - res_scatterers(i) % name_0K = trim(resonance_scattering_ % xs_0K_label(i)) - res_scatterers(i) % scheme = trim(resonance_scattering_ % method(i)) - res_scatterers(i) % E_min = resonance_scattering_ % E_min(i) - res_scatterers(i) % E_max = resonance_scattering_ % E_max(i) - end do - end if - end subroutine read_settings_xml !=============================================================================== @@ -1223,6 +1208,7 @@ contains else call list_density % append(-nuc % wo) end if + end do INDIVIDUAL_NUCLIDES ! ======================================================================= diff --git a/src/physics.F90 b/src/physics.F90 index fdd4f50f8..9acdc1393 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -1,8 +1,8 @@ module physics - use ace_header, only: Nuclide, Reaction, DistEnergy, ResScatterer + use ace_header, only: Nuclide, Reaction, DistEnergy use constants - use cross_section, only: elastic_0K_xs + use cross_section, only: elastic_0K_xs use endf, only: reaction_name use error, only: fatal_error, warning use fission, only: nu_total, nu_delayed @@ -638,7 +638,6 @@ contains subroutine sample_target_velocity(nuc, v_target, E, uvw, v_neut, wgt, xs_eff) type(Nuclide), pointer :: nuc ! target nuclide at temperature - type(ResScatterer), pointer :: nuc_0K => null() ! (resonant) target nuclide at 0K real(8), intent(out) :: v_target(3) real(8), intent(in) :: v_neut(3) @@ -664,7 +663,7 @@ contains logical :: reject ! resample if true - nuc_0K => res_scatterers(nuc % i_0K) + character(80) :: sampling_scheme ! Determine equilibrium temperature in MeV kT = nuc % kT @@ -672,25 +671,30 @@ contains ! Check if nuclide is a resonant scatterer and which sampling scheme ! to use based on neutron energy if (nuc % resonant) then - if (E > nuc_0K % E_max) then + print*, 'aaaaaaaaaa' + sampling_scheme = nuc % scheme + sampling_scheme = trim(sampling_scheme) + if (E > nuc % E_max) then v_target = ZERO return - else if (E < nuc_0K % E_min) then - nuc_0K % scheme = 'cxs' + else if (E < nuc % E_min) then + sampling_scheme = 'cxs' + sampling_scheme = trim(sampling_scheme) end if else if (E >= FREE_GAS_THRESHOLD * kT .and. nuc % awr > ONE) then v_target = ZERO return else - nuc_0K % scheme = 'cxs' + sampling_scheme = 'cxs' + sampling_scheme = trim(sampling_scheme) end if end if ! reject unless criteria are satisfied reject = .true. - select case (nuc_0K % scheme) + select case (sampling_scheme) case ('cxs') ! calculate beta, alpha beta_vn = sqrt(nuc%awr * E / kT) @@ -784,10 +788,10 @@ contains ! determine velocity vector of target nucleus based on neutron's velocity ! and the sampled angle between them v_target = vt * rotate_angle(uvw, mu) - + ! adjust particle weight E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) - xs_0K = elastic_0K_xs(E_rel, nuc_0K, nuc % i_0K) + xs_0K = elastic_0K_xs(E_rel, nuc) wcf = xs_0K / xs_eff wgt = wcf * wgt From 2c5d1ac4500fd901027bc9a4727d6f71cba32b46 Mon Sep 17 00:00:00 2001 From: walshjon Date: Wed, 27 Nov 2013 00:18:39 -0800 Subject: [PATCH 18/71] wcm w/ arbitrary number of nuclides tentatively working --- src/ace.F90 | 116 +++++++++++++++++++++++++---------- src/ace_header.F90 | 33 ++++++++-- src/cross_section.F90 | 61 +++++++++--------- src/energy_grid.F90 | 22 ++++++- src/global.F90 | 15 ++++- src/input_xml.F90 | 17 ++++- src/physics.F90 | 5 +- src/templates/settings_t.xml | 12 ++-- 8 files changed, 201 insertions(+), 80 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index 005a17d17..02eafa691 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -35,6 +35,7 @@ contains integer :: i ! index in materials array integer :: j ! index over nuclides in material integer :: k ! index over S(a,b) tables in material + integer :: n ! index over resonant scatterers integer :: i_listing ! index in xs_listings array integer :: i_nuclide ! index in nuclides integer :: i_sab ! index in sab_tables @@ -64,7 +65,7 @@ contains NUCLIDE_LOOP: do j = 1, mat % n_nuclides name = mat % names(j) - print*, name + if (.not. already_read % contains(name)) then i_listing = xs_listing_dict % get_key(name) i_nuclide = nuclide_dict % get_key(name) @@ -79,6 +80,25 @@ contains ! array call read_ace_table(i_nuclide, i_listing) + if (treat_res_scat) then + do n = 1, n_res_scatterers_total + if (name == nuclides_0K(n) % name) then + nuclides(i_nuclide) % resonant = .true. + nuclides(i_nuclide) % name_0K = nuclides_0K(n) % name_0K + nuclides(i_nuclide) % name_0K = trim(nuclides(i_nuclide) % name_0K) + nuclides(i_nuclide) % scheme = nuclides_0K(n) % scheme + nuclides(i_nuclide) % scheme = trim(nuclides(i_nuclide) % scheme) + nuclides(i_nuclide) % E_min = nuclides_0K(n) % E_min + nuclides(i_nuclide) % E_max = nuclides_0K(n) % E_max + if (.not. already_read % contains(nuclides(i_nuclide) % name_0K)) then + i_listing = xs_listing_dict % get_key(nuclides(i_nuclide) % name_0K) + call read_ace_table(i_nuclide, i_listing) + end if + exit + end if + end do + end if + ! Add name and alias to dictionary call already_read % add(name) call already_read % add(alias) @@ -206,6 +226,7 @@ contains type(Nuclide), pointer :: nuc => null() type(SAlphaBeta), pointer :: sab => null() type(XsListing), pointer :: listing => null() + type(SetChar) :: already_read ! determine path, record length, and location of table listing => xs_listings(i_listing) @@ -301,18 +322,22 @@ contains select case(listing % type) case (ACE_NEUTRON) nuc => nuclides(i_table) - nuc % name = name - nuc % awr = awr - nuc % kT = kT - nuc % zaid = NXS(2) + if (trim(adjustl(name)) /= nuc % name_0K) then + nuc % name = name + nuc % awr = awr + nuc % kT = kT + nuc % zaid = NXS(2) + end if ! read all blocks call read_esz(nuc) - call read_nu_data(nuc) - call read_reactions(nuc) - call read_angular_dist(nuc) - call read_energy_dist(nuc) - call read_unr_res(nuc) + if (.not. allocated(nuc % energy_0K)) then + call read_nu_data(nuc) + call read_reactions(nuc) + call read_angular_dist(nuc) + call read_energy_dist(nuc) + call read_unr_res(nuc) + end if ! Currently subcritical fixed source calculations are not allowed. Thus, ! if any fissionable material is found in a fixed source calculation, @@ -326,7 +351,9 @@ contains ! sections so that we don't need to call the nu_total function during ! cross section lookups - if (nuc % fissionable) call generate_nu_fission(nuc) + if (nuc % fissionable .and. .not. allocated(nuc % energy_0K)) then + call generate_nu_fission(nuc) + end if case (ACE_THERMAL) sab => sab_tables(i_table) @@ -357,35 +384,58 @@ contains ! determine number of energy points NE = NXS(3) - nuc % n_grid = NE ! allocate storage for energy grid and cross section arrays - allocate(nuc % energy(NE)) - allocate(nuc % total(NE)) - allocate(nuc % elastic(NE)) - allocate(nuc % fission(NE)) - allocate(nuc % nu_fission(NE)) - allocate(nuc % absorption(NE)) + if (allocated(nuc % energy)) then + nuc % n_grid_0K = NE + allocate(nuc % energy_0K(NE)) + allocate(nuc % elastic_0K(NE)) - ! initialize cross sections - nuc % total = ZERO - nuc % elastic = ZERO - nuc % fission = ZERO - nuc % nu_fission = ZERO - nuc % absorption = ZERO + nuc % elastic_0K = ZERO - ! Read data from XSS -- only the energy grid, elastic scattering and heating - ! cross section values are actually read from here. The total and absorption - ! cross sections are reconstructed from the partial reaction data. + ! Read data from XSS -- only the energy grid, elastic scattering and heating + ! cross section values are actually read from here. The total and absorption + ! cross sections are reconstructed from the partial reaction data. - XSS_index = 1 - nuc % energy = get_real(NE) + XSS_index = 1 + nuc % energy_0K = get_real(NE) - ! Skip total and absorption - XSS_index = XSS_index + 2*NE + ! Skip total and absorption + XSS_index = XSS_index + 2*NE + + ! Continue reading elastic scattering and heating + nuc % elastic_0K = get_real(NE) - ! Continue reading elastic scattering and heating - nuc % elastic = get_real(NE) + else + nuc % n_grid = NE + allocate(nuc % energy(NE)) + allocate(nuc % total(NE)) + allocate(nuc % elastic(NE)) + allocate(nuc % fission(NE)) + allocate(nuc % nu_fission(NE)) + allocate(nuc % absorption(NE)) + + ! initialize cross sections + nuc % total = ZERO + nuc % elastic = ZERO + nuc % fission = ZERO + nuc % nu_fission = ZERO + nuc % absorption = ZERO + + ! Read data from XSS -- only the energy grid, elastic scattering and heating + ! cross section values are actually read from here. The total and absorption + ! cross sections are reconstructed from the partial reaction data. + + XSS_index = 1 + nuc % energy = get_real(NE) + + ! Skip total and absorption + XSS_index = XSS_index + 2*NE + + ! Continue reading elastic scattering and heating + nuc % elastic = get_real(NE) + + end if end subroutine read_esz diff --git a/src/ace_header.F90 b/src/ace_header.F90 index b88003207..8e41e77c4 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -112,8 +112,11 @@ module ace_header logical :: resonant = .false. ! resonant scatterer? character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c character(16) :: scheme ! target velocity sampling scheme - real(8), allocatable :: xs_cdf(:) ! CDF of v_rel times cross section + integer :: n_grid_0K + real(8), allocatable :: grid_index_0K(:) ! pointers to union grid + real(8), allocatable :: energy_0K(:) ! energy grid for 0K xs real(8), allocatable :: elastic_0K(:) ! Microscopic elastic cross section + real(8), allocatable :: xs_cdf(:) ! CDF of v_rel times cross section real(8) :: E_min ! lower cutoff energy for res scattering real(8) :: E_max ! upper cutoff energy for res scattering @@ -151,7 +154,23 @@ module ace_header contains procedure :: clear => nuclide_clear ! Deallocates Nuclide end type Nuclide - + +!=============================================================================== +! NUCLIDE_0K contains all 0K cross section data and other parameters needed to +! treat resonance scattering +!=============================================================================== + + type Nuclide0K + + character(10) :: nuclide ! name of nuclide, e.g. U-238 + character(16) :: scheme ! target velocity sampling scheme + character(10) :: name ! name of nuclide, e.g. 92235.03c + character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c + real(8) :: E_min ! lower cutoff energy for res scattering + real(8) :: E_max ! upper cutoff energy for res scattering + + end type Nuclide0K + !=============================================================================== ! SALPHABETA contains S(a,b) data for thermal neutron scattering, typically off ! of light isotopes such as water, graphite, Be, etc @@ -328,10 +347,16 @@ module ace_header if (allocated(this % grid_index)) & deallocate(this % grid_index) + if (allocated(this % grid_index_0K)) & + deallocate(this % grid_index_0K) + if (allocated(this % energy)) & deallocate(this % total, this % elastic, this % fission, & - this % nu_fission, this % absorption, & - this % elastic_0K, this % xs_cdf) + this % nu_fission, this % absorption) + + if (allocated(this % energy_0K)) & + deallocate(this % elastic_0K, this % xs_cdf) + if (allocated(this % heating)) & deallocate(this % heating) diff --git a/src/cross_section.F90 b/src/cross_section.F90 index 086d758af..7a30330a1 100644 --- a/src/cross_section.F90 +++ b/src/cross_section.F90 @@ -468,6 +468,7 @@ contains ! if particle's energy is outside of energy grid range, set to first or last ! index. Otherwise, do a binary search through the union energy grid. + if (E < e_grid(1)) then union_grid_index = 1 elseif (E > e_grid(n_grid)) then @@ -488,42 +489,42 @@ contains type(Nuclide), pointer :: nuc ! target nuclide at temperature integer :: i_grid ! index on nuclide energy grid real(8) :: f ! interp factor on nuclide energy grid - real(8), intent(in) :: E ! trial energy + real(8), intent(inout) :: E ! trial energy real(8) :: xs_out ! Determine index on nuclide energy grid select case (grid_method) - case (GRID_UNION) - ! If we're using the unionized grid with pointers, finding the index on - ! the nuclide energy grid is as simple as looking up the pointer - - call find_energy_index(E) - i_grid = nuc % grid_index(union_grid_index) - - case (GRID_NUCLIDE) - ! If we're not using the unionized grid, we have to do a binary search on - ! the nuclide energy grid in order to determine which points to - ! interpolate between - - if (E < nuc % energy(1)) then - i_grid = 1 - elseif (E > nuc % energy(nuc % n_grid)) then - i_grid = nuc % n_grid - 1 - else - i_grid = binary_search(nuc % energy, nuc % n_grid, E) - end if - - end select - - ! check for rare case where two energy points are the same - if (nuc % energy(i_grid) == nuc % energy(i_grid+1)) i_grid = i_grid + 1 + case (GRID_UNION) + ! If we're using the unionized grid with pointers, finding the index on + ! the nuclide energy grid is as simple as looking up the pointer - ! calculate interpolation factor - f = (E - nuc%energy(i_grid))/(nuc%energy(i_grid+1) - nuc%energy(i_grid)) + call find_energy_index(E) + i_grid = nuc % grid_index_0K(union_grid_index) - ! Calculate microscopic nuclide elastic cross section - xs_out = (ONE - f) * nuc % elastic(i_grid) + f * nuc % elastic(i_grid+1) + case (GRID_NUCLIDE) + ! If we're not using the unionized grid, we have to do a binary search on + ! the nuclide energy grid in order to determine which points to + ! interpolate between - end function elastic_0K_xs + if (E < nuc % energy(1)) then + i_grid = 1 + elseif (E > nuc % energy(nuc % n_grid)) then + i_grid = nuc % n_grid - 1 + else + i_grid = binary_search(nuc % energy, nuc % n_grid, E) + end if + + end select + + ! check for rare case where two energy points are the same + if (nuc % energy_0K(i_grid) == nuc % energy_0K(i_grid+1)) i_grid = i_grid + 1 + + ! calculate interpolation factor + f = (E - nuc%energy_0K(i_grid))/(nuc%energy_0K(i_grid+1) - nuc%energy_0K(i_grid)) + + ! Calculate microscopic nuclide elastic cross section + xs_out = (ONE - f) * nuc % elastic_0K(i_grid) + f * nuc % elastic_0K(i_grid+1) + + end function elastic_0K_xs end module cross_section diff --git a/src/energy_grid.F90 b/src/energy_grid.F90 index 66b95be0d..41f79d1ad 100644 --- a/src/energy_grid.F90 +++ b/src/energy_grid.F90 @@ -28,6 +28,7 @@ contains do i = 1, n_nuclides_total nuc => nuclides(i) call add_grid_points(list, nuc % energy) + if (nuc % resonant) call add_grid_points(list, nuc % energy_0K) end do ! Set size of unionized energy grid @@ -132,10 +133,10 @@ contains do i = 1, n_nuclides_total nuc => nuclides(i) allocate(nuc % grid_index(n_grid)) - + index_e = 1 energy = nuc % energy(index_e) - + do j = 1, n_grid union_energy = e_grid(j) if (union_energy >= energy .and. index_e < nuc % n_grid) then @@ -144,6 +145,23 @@ contains end if nuc % grid_index(j) = index_e - 1 end do + + if (nuc % resonant) then + allocate(nuc % grid_index_0K(n_grid)) + + index_e = 1 + energy = nuc % energy_0K(index_e) + + do j = 1, n_grid + union_energy = e_grid(j) + if (union_energy >= energy .and. index_e < nuc % n_grid_0K) then + index_e = index_e + 1 + energy = nuc % energy_0K(index_e) + end if + nuc % grid_index_0K(j) = index_e - 1 + end do + end if + end do end subroutine grid_pointers diff --git a/src/global.F90 b/src/global.F90 index 8b8e929a6..dac10ee8a 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -1,7 +1,7 @@ module global use ace_header, only: Nuclide, SAlphaBeta, xsListing, NuclideMicroXS, & - MaterialMacroXS + MaterialMacroXS, Nuclide0K use bank_header, only: Bank use cmfd_header use constants @@ -367,7 +367,14 @@ module global logical :: output_summary = .false. logical :: output_xs = .false. logical :: output_tallies = .true. - + + ! ============================================================================ + ! RESONANCE SCATTERING VARIABLES + + logical :: treat_res_scat = .false. + integer :: n_res_scatterers_total = 0 + type(Nuclide0K), allocatable, target :: nuclides_0K(:) ! 0K nuclides + !$omp threadprivate(micro_xs, material_xs, fission_bank, n_bank, message, & !$omp& trace, thread_id, current_work, matching_bins) @@ -402,6 +409,10 @@ contains deallocate(nuclides) end if + if (allocated(nuclides_0K)) then + deallocate(nuclides_0K) + end if + if (allocated(sab_tables)) deallocate(sab_tables) if (allocated(xs_listings)) deallocate(xs_listings) if (allocated(micro_xs)) deallocate(micro_xs) diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 5cfaa4bb2..af4d289fe 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -602,6 +602,21 @@ contains #endif end if + ! Resonance scattering parameters + if (lbound(resonance_scattering_ % scatterer, 1) > 0) then + treat_res_scat = .true. + n_res_scatterers_total = size(resonance_scattering_ % scatterer) + allocate(nuclides_0K(n_res_scatterers_total)) + do i = 1, n_res_scatterers_total + nuclides_0K(i) % nuclide = trim(resonance_scattering_ % scatterer(i)) + nuclides_0K(i) % scheme = trim(resonance_scattering_ % method(i)) + nuclides_0K(i) % name = trim(resonance_scattering_ % xs_label(i)) + nuclides_0K(i) % name_0K = trim(resonance_scattering_ % xs_label_0K(i)) + nuclides_0K(i) % E_min = resonance_scattering_ % E_min(i) + nuclides_0K(i) % E_max = resonance_scattering_ % E_max(i) + end do + end if + end subroutine read_settings_xml !=============================================================================== @@ -1301,7 +1316,7 @@ contains else mat % nuclide(j) = nuclide_dict % get_key(name) end if - + ! Copy name and atom/weight percent mat % names(j) = name mat % atom_density(j) = list_density % get_item(j) diff --git a/src/physics.F90 b/src/physics.F90 index 9acdc1393..45660f50c 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -655,7 +655,6 @@ contains real(8) :: beta_vt ! beta * speed of target real(8) :: beta_vt_sq ! (beta * speed of target)^2 real(8) :: vt ! speed of target -! real(8) :: E_old ! tmp storage of current energy real(8) :: E_rel ! trial relative energy real(8) :: xs_0K ! 0K xs at E_rel real(8) :: xs_eff ! effective elastic xs at temperature T @@ -671,7 +670,6 @@ contains ! Check if nuclide is a resonant scatterer and which sampling scheme ! to use based on neutron energy if (nuc % resonant) then - print*, 'aaaaaaaaaa' sampling_scheme = nuc % scheme sampling_scheme = trim(sampling_scheme) if (E > nuc % E_max) then @@ -794,6 +792,9 @@ contains xs_0K = elastic_0K_xs(E_rel, nuc) wcf = xs_0K / xs_eff wgt = wcf * wgt + if (wgt < ZERO) then +! print*, wgt, wcf, xs_0K, xs_eff + end if case default message = "Not a recognized resonance scattering treatment!" diff --git a/src/templates/settings_t.xml b/src/templates/settings_t.xml index dbceb7550..57710206b 100644 --- a/src/templates/settings_t.xml +++ b/src/templates/settings_t.xml @@ -43,12 +43,12 @@ - - - - - - + + + + + + From b3b02b8370d4ed02e382f3f1fc79307c7c58fd2e Mon Sep 17 00:00:00 2001 From: walshjon Date: Wed, 27 Nov 2013 07:36:22 -0800 Subject: [PATCH 19/71] DBRC tentatively working --- src/physics.F90 | 124 ++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 119 insertions(+), 5 deletions(-) diff --git a/src/physics.F90 b/src/physics.F90 index 45660f50c..012fbd2bd 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -2,7 +2,8 @@ module physics use ace_header, only: Nuclide, Reaction, DistEnergy use constants - use cross_section, only: elastic_0K_xs + use cross_section, only: elastic_0K_xs, find_energy_index, & + union_grid_index use endf, only: reaction_name use error, only: fatal_error, warning use fission, only: nu_total, nu_delayed @@ -641,7 +642,7 @@ contains real(8), intent(out) :: v_target(3) real(8), intent(in) :: v_neut(3) - real(8), intent(in) :: E + real(8), intent(inout) :: E real(8), intent(in) :: uvw(3) real(8), intent(inout) :: wgt @@ -659,6 +660,18 @@ contains real(8) :: xs_0K ! 0K xs at E_rel real(8) :: xs_eff ! effective elastic xs at temperature T real(8) :: wcf ! weight correction factor + real(8) :: E_red ! reduced energy + real(8) :: E_low ! lowest practical relative energy + real(8) :: E_up ! highest practical relative energy + real(8) :: E_old ! tmp storage of current energy + real(8) :: awr ! target/neutron mass ratio + integer :: i_E_low ! 0K index to lowest practical relative energy + integer :: i_E_up ! 0K index to highest practical relative energy + real(8) :: xs_max ! max 0K xs over practical relative energies + real(8) :: xs_low ! 0K xs at lowest practical relative energy + real(8) :: xs_up ! 0K xs at highest practical relative energy + real(8) :: m ! slope for interpolation + real(8) :: R_dbrc ! DBRC rejection criterion logical :: reject ! resample if true @@ -666,6 +679,7 @@ contains ! Determine equilibrium temperature in MeV kT = nuc % kT + awr = nuc % awr ! Check if nuclide is a resonant scatterer and which sampling scheme ! to use based on neutron energy @@ -792,9 +806,109 @@ contains xs_0K = elastic_0K_xs(E_rel, nuc) wcf = xs_0K / xs_eff wgt = wcf * wgt - if (wgt < ZERO) then -! print*, wgt, wcf, xs_0K, xs_eff - end if + + case ('dbrc') + ! reduced neutron energy + E_red = sqrt((awr * E) / kT) + + ! lower limit for range that max xs is determined over + E_low = (((E_red - 4.0_8)**2) * kT) / awr + + ! upper limit for range that max xs is determined over + E_up = (((E_red + 4.0_8)**2) * kT) / awr + + ! incident neutron energy + E_old = E + + ! find index and calculate 0K xs at lower energy bound + E = E_low + call find_energy_index(E) + ! nuclide energy grid index + i_E_low = nuc % grid_index(union_grid_index) + + ! find index and calculate 0K xs at upper energy bound + E = E_up + call find_energy_index(E) + ! nuclide energy grid index + i_E_up = nuc % grid_index(union_grid_index) + + ! reset particle energy to incident value + ! (it was only changed to calculate 0K xs at different energies) + E = E_old + + ! xs at lower bounding index + xs_low = nuc % elastic_0K(i_E_low) + + ! slope + m = (nuc % elastic_0K(i_E_low + 1) - xs_low) & + & / (nuc % energy_0K(i_E_low + 1) - nuc % energy_0K(i_E_low)) + + ! actual lower bound 0K xs + xs_low = xs_low + m * (E_low - nuc % energy_0K(i_E_low)) + + ! xs at upper bounding index + xs_up = nuc % elastic_0K(i_E_up) + + ! slope + m = (nuc % elastic_0K(i_E_up + 1) - xs_up) & + & / (nuc % energy_0K(i_E_up + 1) - nuc % energy_0K(i_E_up)) + + ! actual upper bound 0K xs + xs_up = xs_up + m * (E_up - nuc % energy_0K(i_E_up)) + + ! get max 0K xs value + xs_max = max(xs_low, maxval(nuc % elastic_0K(i_E_low + 1 : i_E_up - 1)), xs_up) + + ! calculate beta + beta_vn = sqrt(awr * E / kT) + alpha = ONE / (ONE + sqrt(pi) * beta_vn / TWO) + + do + ! Sample two random numbers + r1 = prn() + r2 = prn() + + if (prn() < alpha) then + ! With probability alpha, we sample the distribution p(y) = + ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte + ! Carlo sampler + beta_vt_sq = -log(r1 * r2) + else + ! With probability 1-alpha, we sample the distribution p(y) = y^2 * + ! e^(-y^2). This can be done with sampling scheme C61 from the Monte + ! Carlo sampler + c = cos(PI / TWO * prn()) + beta_vt_sq = -log(r1) - log(r2) * c**2 + end if + + ! Determine beta * vt + beta_vt = sqrt(beta_vt_sq) + + ! Sample cosine of angle between neutron and target velocity + mu = TWO * prn() - ONE + + ! Determine rejection probability + accept_prob = sqrt(beta_vn * beta_vn + beta_vt_sq - 2 * beta_vn * beta_vt * mu) & + / (beta_vn + beta_vt) + + ! Perform rejection sampling on vt and mu + if (prn() < accept_prob) then + vt = sqrt(beta_vt_sq * kT / awr) + v_target = vt * rotate_angle(uvw, mu) + + E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) + + xs_0K = elastic_0K_xs(E_rel, nuc) + + R_dbrc = xs_0K / xs_max + + if (prn() < R_dbrc) then + reject = .false. + end if + end if + + if (.not. reject) exit + end do case default message = "Not a recognized resonance scattering treatment!" From 9b03eedc90d9d4b0147866b0fda0949f6626376b Mon Sep 17 00:00:00 2001 From: walshjon Date: Sun, 1 Dec 2013 18:03:11 -0800 Subject: [PATCH 20/71] fixed calculation of 0K xs --- src/ace_header.F90 | 5 ++++- src/physics.F90 | 9 ++++----- 2 files changed, 8 insertions(+), 6 deletions(-) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 8e41e77c4..a19795d8e 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -355,7 +355,10 @@ module ace_header this % nu_fission, this % absorption) if (allocated(this % energy_0K)) & - deallocate(this % elastic_0K, this % xs_cdf) + deallocate(this % elastic_0K) + + if (allocated(this % xs_cdf)) & + deallocate(this % xs_cdf) if (allocated(this % heating)) & deallocate(this % heating) diff --git a/src/physics.F90 b/src/physics.F90 index 012fbd2bd..2c1640202 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -824,13 +824,13 @@ contains E = E_low call find_energy_index(E) ! nuclide energy grid index - i_E_low = nuc % grid_index(union_grid_index) + i_E_low = nuc % grid_index_0K(union_grid_index) ! find index and calculate 0K xs at upper energy bound E = E_up call find_energy_index(E) ! nuclide energy grid index - i_E_up = nuc % grid_index(union_grid_index) + i_E_up = nuc % grid_index_0K(union_grid_index) ! reset particle energy to incident value ! (it was only changed to calculate 0K xs at different energies) @@ -894,6 +894,7 @@ contains ! Perform rejection sampling on vt and mu if (prn() < accept_prob) then vt = sqrt(beta_vt_sq * kT / awr) + v_target = vt * rotate_angle(uvw, mu) E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) @@ -902,9 +903,7 @@ contains R_dbrc = xs_0K / xs_max - if (prn() < R_dbrc) then - reject = .false. - end if + if (prn() < R_dbrc) reject = .false. end if if (.not. reject) exit From 3c6781facf213f4d09d0a870e6941237d5932b20 Mon Sep 17 00:00:00 2001 From: walshjon Date: Fri, 6 Dec 2013 19:09:53 -0800 Subject: [PATCH 21/71] new free gas subroutine to remove duplicate code in DBRC, CXS, WCM --- src/Makefile | 4 +- src/ace_header.F90 | 2 +- src/cross_section.F90 | 9 +- src/energy_grid.F90 | 4 +- src/global.F90 | 6 +- src/input_xml.F90 | 3 +- src/physics.F90 | 451 ++++++++++++++++++------------------------ 7 files changed, 202 insertions(+), 277 deletions(-) diff --git a/src/Makefile b/src/Makefile index 94da0f528..03c370e07 100644 --- a/src/Makefile +++ b/src/Makefile @@ -13,7 +13,7 @@ COMPILER = gnu DEBUG = no PROFILE = no OPTIMIZE = no -MPI = yes +MPI = no OPENMP = no HDF5 = no PETSC = no @@ -22,7 +22,7 @@ PETSC = no # External Library Paths #=============================================================================== -MPI_DIR = /opt/mpich/3.0.2-$(COMPILER) +MPI_DIR = /opt/mpich/3.0.4-$(COMPILER) HDF5_DIR = /opt/hdf5/1.8.11-$(COMPILER) PHDF5_DIR = /opt/phdf5/1.8.11-$(COMPILER) PETSC_DIR = /opt/petsc/3.4.2-$(COMPILER) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index a19795d8e..de9d115b3 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -112,7 +112,7 @@ module ace_header logical :: resonant = .false. ! resonant scatterer? character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c character(16) :: scheme ! target velocity sampling scheme - integer :: n_grid_0K + integer :: n_grid_0K ! number of 0K energy grid points real(8), allocatable :: grid_index_0K(:) ! pointers to union grid real(8), allocatable :: energy_0K(:) ! energy grid for 0K xs real(8), allocatable :: elastic_0K(:) ! Microscopic elastic cross section diff --git a/src/cross_section.F90 b/src/cross_section.F90 index 7a30330a1..a8be4f5c8 100644 --- a/src/cross_section.F90 +++ b/src/cross_section.F90 @@ -468,7 +468,6 @@ contains ! if particle's energy is outside of energy grid range, set to first or last ! index. Otherwise, do a binary search through the union energy grid. - if (E < e_grid(1)) then union_grid_index = 1 elseif (E > e_grid(n_grid)) then @@ -480,11 +479,11 @@ contains end subroutine find_energy_index !=============================================================================== -! ELASTIC_0K_XS determines the microscopic 0K elastic cross section for a -! nuclide of a given index in the nuclides array at the energy of the particle +! CALCULATE_0K_ELASTIC_XS determines the microscopic 0K elastic cross section +! for a given nuclide at the trial relative energy used in resonance scattering !=============================================================================== - function elastic_0K_xs(E, nuc) result(xs_out) + function calculate_0K_elastic_xs(E, nuc) result(xs_out) type(Nuclide), pointer :: nuc ! target nuclide at temperature integer :: i_grid ! index on nuclide energy grid @@ -525,6 +524,6 @@ contains ! Calculate microscopic nuclide elastic cross section xs_out = (ONE - f) * nuc % elastic_0K(i_grid) + f * nuc % elastic_0K(i_grid+1) - end function elastic_0K_xs + end function calculate_0K_elastic_xs end module cross_section diff --git a/src/energy_grid.F90 b/src/energy_grid.F90 index 41f79d1ad..097b74ff5 100644 --- a/src/energy_grid.F90 +++ b/src/energy_grid.F90 @@ -133,10 +133,10 @@ contains do i = 1, n_nuclides_total nuc => nuclides(i) allocate(nuc % grid_index(n_grid)) - + index_e = 1 energy = nuc % energy(index_e) - + do j = 1, n_grid union_energy = e_grid(j) if (union_energy >= energy .and. index_e < nuc % n_grid) then diff --git a/src/global.F90 b/src/global.F90 index dac10ee8a..9f646ba04 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -68,9 +68,9 @@ module global type(NuclideMicroXS), allocatable :: micro_xs(:) ! Cache for each nuclide type(MaterialMacroXS) :: material_xs ! Cache for current material - integer :: n_nuclides_total ! Number of nuclide cross section tables - integer :: n_sab_tables ! Number of S(a,b) thermal scattering tables - integer :: n_listings ! Number of listings in cross_sections.xml + integer :: n_nuclides_total ! Number of nuclide cross section tables + integer :: n_sab_tables ! Number of S(a,b) thermal scattering tables + integer :: n_listings ! Number of listings in cross_sections.xml ! Dictionaries to look up cross sections and listings type(DictCharInt) :: nuclide_dict diff --git a/src/input_xml.F90 b/src/input_xml.F90 index cc55a242b..95c6ab5f8 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -1457,7 +1457,6 @@ contains call get_node_value(node_nuc, "wo", temp_dble) call list_density % append(-temp_dble) end if - end do INDIVIDUAL_NUCLIDES ! ======================================================================= @@ -1557,7 +1556,7 @@ contains else mat % nuclide(j) = nuclide_dict % get_key(name) end if - + ! Copy name and atom/weight percent mat % names(j) = name mat % atom_density(j) = list_density % get_item(j) diff --git a/src/physics.F90 b/src/physics.F90 index 2c1640202..722678cd9 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -2,7 +2,7 @@ module physics use ace_header, only: Nuclide, Reaction, DistEnergy use constants - use cross_section, only: elastic_0K_xs, find_energy_index, & + use cross_section, only: calculate_0K_elastic_xs, find_energy_index, & union_grid_index use endf, only: reaction_name use error, only: fatal_error, warning @@ -435,7 +435,8 @@ contains ! Sample velocity of target nucleus if (.not. micro_xs(i_nuclide) % use_ptable) then - call sample_target_velocity(nuc, v_t, E, uvw, v_n, wgt, micro_xs(i_nuclide) % elastic) + call sample_target_velocity(nuc, v_t, E, uvw, v_n, wgt, & + & micro_xs(i_nuclide) % elastic) else v_t = ZERO end if @@ -628,9 +629,8 @@ contains end subroutine sab_scatter !=============================================================================== -! SAMPLE_TARGET_VELOCITY samples the target velocity based on the free gas -! scattering formulation used by most Monte Carlo codes. Excellent documentation -! for this method can be found in FRA-TM-123. Methods for correctly accounting +! SAMPLE_TARGET_VELOCITY samples the target velocity. The constant cross section +! free gas model is the default method. Methods for correctly accounting ! for the energy dependence of cross sections in treating resonance elastic ! scattering such as the DBRC, WCM, and a new, accelerated scheme are also ! implemented here. @@ -638,15 +638,151 @@ contains subroutine sample_target_velocity(nuc, v_target, E, uvw, v_neut, wgt, xs_eff) - type(Nuclide), pointer :: nuc ! target nuclide at temperature + type(Nuclide), pointer :: nuc ! target nuclide at temperature - real(8), intent(out) :: v_target(3) - real(8), intent(in) :: v_neut(3) - real(8), intent(inout) :: E - real(8), intent(in) :: uvw(3) - real(8), intent(inout) :: wgt + real(8), intent(out) :: v_target(3) ! target velocity + real(8), intent(in) :: v_neut(3) ! neutron velocity + real(8), intent(in) :: E ! particle energy + real(8), intent(in) :: uvw(3) ! direction cosines + real(8), intent(inout) :: wgt ! particle weight + + real(8) :: awr ! target/neutron mass ratio + real(8) :: kT ! equilibrium temperature of target in MeV + real(8) :: E_rel ! trial relative energy + real(8) :: xs_0K ! 0K xs at E_rel + real(8) :: xs_eff ! effective elastic xs at temperature T + real(8) :: wcf ! weight correction factor + real(8) :: E_red ! reduced energy (same as used by Cullen in SIGMA1) + real(8) :: E_low ! lowest practical relative energy + real(8) :: E_up ! highest practical relative energy + real(8) :: xs_max ! max 0K xs over practical relative energies + real(8) :: xs_low ! 0K xs at lowest practical relative energy + real(8) :: xs_up ! 0K xs at highest practical relative energy + real(8) :: m ! slope for interpolation + real(8) :: R_dbrc ! DBRC rejection criterion + + integer :: i_E_low ! 0K index to lowest practical relative energy + integer :: i_E_up ! 0K index to highest practical relative energy + + logical :: reject ! resample if true + + character(80) :: sampling_scheme ! method of target velocity sampling + + kT = nuc % kT + awr = nuc % awr + + ! Check if nuclide is a resonant scatterer + if (nuc % resonant) then + + ! sampling scheme to use + sampling_scheme = nuc % scheme + sampling_scheme = trim(sampling_scheme) + + ! upper resonance scattering energy bound (target is at rest above this E) + if (E > nuc % E_max) then + v_target = ZERO + return + + ! lower resonance scattering energy bound (should be no resonances below) + else if (E < nuc % E_min) then + sampling_scheme = 'cxs' + sampling_scheme = trim(sampling_scheme) + end if + + ! Otherwise, use free gas model + else + if (E >= FREE_GAS_THRESHOLD * kT .and. awr > ONE) then + v_target = ZERO + return + else + sampling_scheme = 'cxs' + sampling_scheme = trim(sampling_scheme) + end if + end if + + ! Use appropriate target velocity sampling method + select case (sampling_scheme) + + case ('cxs') + + ! sample target velocity with the constant cross section (cxs) approx. + call sample_cxs_target_velocity(nuc, v_target, E, uvw) + + case ('wcm') + + ! sample target velocity with the constant cross section (cxs) approx. + call sample_cxs_target_velocity(nuc, v_target, E, uvw) + + ! Adjust weight as prescribed by the weight correction method (wcm) + E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) + xs_0K = calculate_0K_elastic_xs(E_rel, nuc) + wcf = xs_0K / xs_eff + wgt = wcf * wgt + + case ('dbrc') + E_red = sqrt((awr * E) / kT) + E_low = (((E_red - 4.0_8)**2) * kT) / awr + E_up = (((E_red + 4.0_8)**2) * kT) / awr + + ! find lower and upper energy bound indices + call find_energy_index(E_low) + i_E_low = nuc % grid_index_0K(union_grid_index) + call find_energy_index(E_up) + i_E_up = nuc % grid_index_0K(union_grid_index) + + ! interpolate xs since we're not exactly at the energy indices + xs_low = nuc % elastic_0K(i_E_low) + m = (nuc % elastic_0K(i_E_low + 1) - xs_low) & + & / (nuc % energy_0K(i_E_low + 1) - nuc % energy_0K(i_E_low)) + xs_low = xs_low + m * (E_low - nuc % energy_0K(i_E_low)) + xs_up = nuc % elastic_0K(i_E_up) + m = (nuc % elastic_0K(i_E_up + 1) - xs_up) & + & / (nuc % energy_0K(i_E_up + 1) - nuc % energy_0K(i_E_up)) + xs_up = xs_up + m * (E_up - nuc % energy_0K(i_E_up)) + + ! get max 0K xs value over range of practical relative energies + xs_max = max(xs_low, & + & maxval(nuc % elastic_0K(i_E_low + 1 : i_E_up - 1)), xs_up) + + reject = .true. + + ! sample target velocities until one is accepted by the DBRC + do + + ! sample target velocity with the constant cross section (cxs) approx. + call sample_cxs_target_velocity(nuc, v_target, E, uvw) + + ! perform Doppler broadening rejection correction (dbrc) + E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) + xs_0K = calculate_0K_elastic_xs(E_rel, nuc) + R_dbrc = xs_0K / xs_max + if (prn() < R_dbrc) reject = .false. + if (.not. reject) exit + end do + + case default + message = "Not a recognized resonance scattering treatment!" + call fatal_error() + end select + + end subroutine sample_target_velocity + +!=============================================================================== +! SAMPLE_CXS_TARGET_VELOCITY samples a target velocity based on the free gas +! scattering formulation, used by most Monte Carlo codes, in which cross section +! is assumed to be constant in energy. Excellent documentation for this method +! can be found in FRA-TM-123. +!=============================================================================== + + subroutine sample_cxs_target_velocity(nuc, v_target, E, uvw) + + type(Nuclide), pointer :: nuc ! target nuclide at temperature + real(8), intent(out) :: v_target(3) + real(8), intent(in) :: E + real(8), intent(in) :: uvw(3) real(8) :: kT ! equilibrium temperature of target in MeV + real(8) :: awr ! target/neutron mass ratio real(8) :: alpha ! probability of sampling f2 over f1 real(8) :: mu ! cosine of angle between neutron and target vel real(8) :: r1, r2 ! pseudo-random numbers @@ -656,265 +792,56 @@ contains real(8) :: beta_vt ! beta * speed of target real(8) :: beta_vt_sq ! (beta * speed of target)^2 real(8) :: vt ! speed of target - real(8) :: E_rel ! trial relative energy - real(8) :: xs_0K ! 0K xs at E_rel - real(8) :: xs_eff ! effective elastic xs at temperature T - real(8) :: wcf ! weight correction factor - real(8) :: E_red ! reduced energy - real(8) :: E_low ! lowest practical relative energy - real(8) :: E_up ! highest practical relative energy - real(8) :: E_old ! tmp storage of current energy - real(8) :: awr ! target/neutron mass ratio - integer :: i_E_low ! 0K index to lowest practical relative energy - integer :: i_E_up ! 0K index to highest practical relative energy - real(8) :: xs_max ! max 0K xs over practical relative energies - real(8) :: xs_low ! 0K xs at lowest practical relative energy - real(8) :: xs_up ! 0K xs at highest practical relative energy - real(8) :: m ! slope for interpolation - real(8) :: R_dbrc ! DBRC rejection criterion - logical :: reject ! resample if true - - character(80) :: sampling_scheme - - ! Determine equilibrium temperature in MeV kT = nuc % kT awr = nuc % awr - ! Check if nuclide is a resonant scatterer and which sampling scheme - ! to use based on neutron energy - if (nuc % resonant) then - sampling_scheme = nuc % scheme - sampling_scheme = trim(sampling_scheme) - if (E > nuc % E_max) then - v_target = ZERO - return - else if (E < nuc % E_min) then - sampling_scheme = 'cxs' - sampling_scheme = trim(sampling_scheme) - end if - else - if (E >= FREE_GAS_THRESHOLD * kT .and. nuc % awr > ONE) then - v_target = ZERO - return + beta_vn = sqrt(awr * E / kT) + alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) + + do + ! Sample two random numbers + r1 = prn() + r2 = prn() + + if (prn() < alpha) then + ! With probability alpha, we sample the distribution p(y) = + ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte + ! Carlo sampler + + beta_vt_sq = -log(r1*r2) + else - sampling_scheme = 'cxs' - sampling_scheme = trim(sampling_scheme) + ! With probability 1-alpha, we sample the distribution p(y) = y^2 * + ! e^(-y^2). This can be done with sampling scheme C61 from the Monte + ! Carlo sampler + + c = cos(PI/TWO * prn()) + beta_vt_sq = -log(r1) - log(r2)*c*c end if - end if - - ! reject unless criteria are satisfied - reject = .true. + + ! Determine beta * vt + beta_vt = sqrt(beta_vt_sq) + + ! Sample cosine of angle between neutron and target velocity + mu = TWO*prn() - ONE + + ! Determine rejection probability + accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & + /(beta_vn + beta_vt) + + ! Perform rejection sampling on vt and mu + if (prn() < accept_prob) exit + end do - select case (sampling_scheme) - case ('cxs') - ! calculate beta, alpha - beta_vn = sqrt(nuc%awr * E / kT) - alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) - - do - ! Sample two random numbers - r1 = prn() - r2 = prn() - - if (prn() < alpha) then - ! With probability alpha, we sample the distribution p(y) = - ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte - ! Carlo sampler - - beta_vt_sq = -log(r1*r2) - - else - ! With probability 1-alpha, we sample the distribution p(y) = y^2 * - ! e^(-y^2). This can be done with sampling scheme C61 from the Monte - ! Carlo sampler - - c = cos(PI/TWO * prn()) - beta_vt_sq = -log(r1) - log(r2)*c*c - end if - - ! Determine beta * vt - beta_vt = sqrt(beta_vt_sq) - - ! Sample cosine of angle between neutron and target velocity - mu = TWO*prn() - ONE - - ! Determine rejection probability - accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & - /(beta_vn + beta_vt) - - ! Perform rejection sampling on vt and mu - if (prn() < accept_prob) exit - end do - - ! determine speed of target nucleus - vt = sqrt(beta_vt_sq*kT/nuc % awr) - - ! determine velocity vector of target nucleus based on neutron's velocity - ! and the sampled angle between them - v_target = vt * rotate_angle(uvw, mu) - - case ('wcm') - ! calculate beta, alpha - beta_vn = sqrt(nuc%awr * E / kT) - alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) - - do - ! Sample two random numbers - r1 = prn() - r2 = prn() - - if (prn() < alpha) then - ! With probability alpha, we sample the distribution p(y) = - ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte - ! Carlo sampler - - beta_vt_sq = -log(r1*r2) - - else - ! With probability 1-alpha, we sample the distribution p(y) = y^2 * - ! e^(-y^2). This can be done with sampling scheme C61 from the Monte - ! Carlo sampler - - c = cos(PI/TWO * prn()) - beta_vt_sq = -log(r1) - log(r2)*c*c - end if - - ! Determine beta * vt - beta_vt = sqrt(beta_vt_sq) - - ! Sample cosine of angle between neutron and target velocity - mu = TWO*prn() - ONE - - ! Determine rejection probability - accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & - /(beta_vn + beta_vt) - - ! Perform rejection sampling on vt and mu - if (prn() < accept_prob) exit - end do - - ! determine speed of target nucleus - vt = sqrt(beta_vt_sq*kT/nuc % awr) - - ! determine velocity vector of target nucleus based on neutron's velocity - ! and the sampled angle between them - v_target = vt * rotate_angle(uvw, mu) - - ! adjust particle weight - E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) - xs_0K = elastic_0K_xs(E_rel, nuc) - wcf = xs_0K / xs_eff - wgt = wcf * wgt - - case ('dbrc') - ! reduced neutron energy - E_red = sqrt((awr * E) / kT) - - ! lower limit for range that max xs is determined over - E_low = (((E_red - 4.0_8)**2) * kT) / awr - - ! upper limit for range that max xs is determined over - E_up = (((E_red + 4.0_8)**2) * kT) / awr - - ! incident neutron energy - E_old = E - - ! find index and calculate 0K xs at lower energy bound - E = E_low - call find_energy_index(E) - ! nuclide energy grid index - i_E_low = nuc % grid_index_0K(union_grid_index) - - ! find index and calculate 0K xs at upper energy bound - E = E_up - call find_energy_index(E) - ! nuclide energy grid index - i_E_up = nuc % grid_index_0K(union_grid_index) - - ! reset particle energy to incident value - ! (it was only changed to calculate 0K xs at different energies) - E = E_old - - ! xs at lower bounding index - xs_low = nuc % elastic_0K(i_E_low) - - ! slope - m = (nuc % elastic_0K(i_E_low + 1) - xs_low) & - & / (nuc % energy_0K(i_E_low + 1) - nuc % energy_0K(i_E_low)) - - ! actual lower bound 0K xs - xs_low = xs_low + m * (E_low - nuc % energy_0K(i_E_low)) - - ! xs at upper bounding index - xs_up = nuc % elastic_0K(i_E_up) - - ! slope - m = (nuc % elastic_0K(i_E_up + 1) - xs_up) & - & / (nuc % energy_0K(i_E_up + 1) - nuc % energy_0K(i_E_up)) - - ! actual upper bound 0K xs - xs_up = xs_up + m * (E_up - nuc % energy_0K(i_E_up)) - - ! get max 0K xs value - xs_max = max(xs_low, maxval(nuc % elastic_0K(i_E_low + 1 : i_E_up - 1)), xs_up) - - ! calculate beta - beta_vn = sqrt(awr * E / kT) - alpha = ONE / (ONE + sqrt(pi) * beta_vn / TWO) - - do - ! Sample two random numbers - r1 = prn() - r2 = prn() - - if (prn() < alpha) then - ! With probability alpha, we sample the distribution p(y) = - ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte - ! Carlo sampler - beta_vt_sq = -log(r1 * r2) - else - ! With probability 1-alpha, we sample the distribution p(y) = y^2 * - ! e^(-y^2). This can be done with sampling scheme C61 from the Monte - ! Carlo sampler - c = cos(PI / TWO * prn()) - beta_vt_sq = -log(r1) - log(r2) * c**2 - end if - - ! Determine beta * vt - beta_vt = sqrt(beta_vt_sq) - - ! Sample cosine of angle between neutron and target velocity - mu = TWO * prn() - ONE - - ! Determine rejection probability - accept_prob = sqrt(beta_vn * beta_vn + beta_vt_sq - 2 * beta_vn * beta_vt * mu) & - / (beta_vn + beta_vt) - - ! Perform rejection sampling on vt and mu - if (prn() < accept_prob) then - vt = sqrt(beta_vt_sq * kT / awr) - - v_target = vt * rotate_angle(uvw, mu) - - E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) - - xs_0K = elastic_0K_xs(E_rel, nuc) - - R_dbrc = xs_0K / xs_max - - if (prn() < R_dbrc) reject = .false. - end if - - if (.not. reject) exit - end do - - case default - message = "Not a recognized resonance scattering treatment!" - call fatal_error() - end select + ! determine speed of target nucleus + vt = sqrt(beta_vt_sq*kT/awr) - end subroutine sample_target_velocity + ! determine velocity vector of target nucleus based on neutron's velocity + ! and the sampled angle between them + v_target = vt * rotate_angle(uvw, mu) + + end subroutine sample_cxs_target_velocity !=============================================================================== ! CREATE_FISSION_SITES determines the average total, prompt, and delayed From e59f05e3c1cd826af2cd9b3d6ede52f3aa41a85e Mon Sep 17 00:00:00 2001 From: walshjon Date: Sat, 7 Dec 2013 17:31:32 -0800 Subject: [PATCH 22/71] cleaned up error handling, comments --- src/Makefile | 4 +- src/ace.F90 | 31 ++++++----- src/ace_header.F90 | 16 +++--- src/cross_section.F90 | 6 +-- src/energy_grid.F90 | 3 ++ src/global.F90 | 6 +-- src/input_xml.F90 | 112 +++++++++++++++++++++++++++++---------- src/physics.F90 | 38 ++++++------- src/relaxng/settings.rnc | 26 ++++----- 9 files changed, 154 insertions(+), 88 deletions(-) diff --git a/src/Makefile b/src/Makefile index 03c370e07..94da0f528 100644 --- a/src/Makefile +++ b/src/Makefile @@ -13,7 +13,7 @@ COMPILER = gnu DEBUG = no PROFILE = no OPTIMIZE = no -MPI = no +MPI = yes OPENMP = no HDF5 = no PETSC = no @@ -22,7 +22,7 @@ PETSC = no # External Library Paths #=============================================================================== -MPI_DIR = /opt/mpich/3.0.4-$(COMPILER) +MPI_DIR = /opt/mpich/3.0.2-$(COMPILER) HDF5_DIR = /opt/hdf5/1.8.11-$(COMPILER) PHDF5_DIR = /opt/phdf5/1.8.11-$(COMPILER) PETSC_DIR = /opt/petsc/3.4.2-$(COMPILER) diff --git a/src/ace.F90 b/src/ace.F90 index 02eafa691..894d7fcdc 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -80,18 +80,23 @@ contains ! array call read_ace_table(i_nuclide, i_listing) + ! 0K resonant scatterer information, if treating resonance scattering if (treat_res_scat) then do n = 1, n_res_scatterers_total if (name == nuclides_0K(n) % name) then nuclides(i_nuclide) % resonant = .true. nuclides(i_nuclide) % name_0K = nuclides_0K(n) % name_0K - nuclides(i_nuclide) % name_0K = trim(nuclides(i_nuclide) % name_0K) + nuclides(i_nuclide) % name_0K = trim(nuclides(i_nuclide) % & + & name_0K) nuclides(i_nuclide) % scheme = nuclides_0K(n) % scheme - nuclides(i_nuclide) % scheme = trim(nuclides(i_nuclide) % scheme) + nuclides(i_nuclide) % scheme = trim(nuclides(i_nuclide) % & + & scheme) nuclides(i_nuclide) % E_min = nuclides_0K(n) % E_min nuclides(i_nuclide) % E_max = nuclides_0K(n) % E_max - if (.not. already_read % contains(nuclides(i_nuclide) % name_0K)) then - i_listing = xs_listing_dict % get_key(nuclides(i_nuclide) % name_0K) + if (.not. already_read % contains(nuclides(i_nuclide) % & + & name_0K)) then + i_listing = xs_listing_dict % get_key(nuclides(i_nuclide) % & + & name_0K) call read_ace_table(i_nuclide, i_listing) end if exit @@ -226,7 +231,6 @@ contains type(Nuclide), pointer :: nuc => null() type(SAlphaBeta), pointer :: sab => null() type(XsListing), pointer :: listing => null() - type(SetChar) :: already_read ! determine path, record length, and location of table listing => xs_listings(i_listing) @@ -321,6 +325,8 @@ contains select case(listing % type) case (ACE_NEUTRON) + + ! only read in a resonant scatterers info once nuc => nuclides(i_table) if (trim(adjustl(name)) /= nuc % name_0K) then nuc % name = name @@ -331,6 +337,8 @@ contains ! read all blocks call read_esz(nuc) + + ! don't read unnecessary 0K data for resonant scatterers if (.not. allocated(nuc % energy_0K)) then call read_nu_data(nuc) call read_reactions(nuc) @@ -349,7 +357,8 @@ contains ! for fissionable nuclides, precalculate microscopic nu-fission cross ! sections so that we don't need to call the nu_total function during - ! cross section lookups + ! cross section lookups (except if we're dealing w/ 0K data for resonant + ! scatterers) if (nuc % fissionable .and. .not. allocated(nuc % energy_0K)) then call generate_nu_fission(nuc) @@ -386,17 +395,13 @@ contains NE = NXS(3) ! allocate storage for energy grid and cross section arrays + + ! read in 0K data if we've already read in non-0K data if (allocated(nuc % energy)) then nuc % n_grid_0K = NE allocate(nuc % energy_0K(NE)) allocate(nuc % elastic_0K(NE)) - nuc % elastic_0K = ZERO - - ! Read data from XSS -- only the energy grid, elastic scattering and heating - ! cross section values are actually read from here. The total and absorption - ! cross sections are reconstructed from the partial reaction data. - XSS_index = 1 nuc % energy_0K = get_real(NE) @@ -406,7 +411,7 @@ contains ! Continue reading elastic scattering and heating nuc % elastic_0K = get_real(NE) - else + else ! read in non-0K data nuc % n_grid = NE allocate(nuc % energy(NE)) allocate(nuc % total(NE)) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index de9d115b3..14cc98492 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -156,18 +156,18 @@ module ace_header end type Nuclide !=============================================================================== -! NUCLIDE_0K contains all 0K cross section data and other parameters needed to -! treat resonance scattering +! NUCLIDE_0K temporarily contains all 0K cross section data and other parameters +! needed to treat resonance scattering before transferring them to NUCLIDE !=============================================================================== type Nuclide0K - character(10) :: nuclide ! name of nuclide, e.g. U-238 - character(16) :: scheme ! target velocity sampling scheme - character(10) :: name ! name of nuclide, e.g. 92235.03c - character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c - real(8) :: E_min ! lower cutoff energy for res scattering - real(8) :: E_max ! upper cutoff energy for res scattering + character(10) :: nuclide ! name of nuclide, e.g. U-238 + character(16) :: scheme = 'dbrc' ! target velocity sampling scheme + character(10) :: name ! name of nuclide, e.g. 92235.03c + character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c + real(8) :: E_min = 0.1e-6 ! lower cutoff energy for res scattering + real(8) :: E_max = 1000.0e-6 ! upper cutoff energy for res scattering end type Nuclide0K diff --git a/src/cross_section.F90 b/src/cross_section.F90 index a8be4f5c8..9b5073235 100644 --- a/src/cross_section.F90 +++ b/src/cross_section.F90 @@ -487,9 +487,9 @@ contains type(Nuclide), pointer :: nuc ! target nuclide at temperature integer :: i_grid ! index on nuclide energy grid - real(8) :: f ! interp factor on nuclide energy grid - real(8), intent(inout) :: E ! trial energy - real(8) :: xs_out + real(8) :: f ! interp factor on nuclide energy grid + real(8), intent(inout) :: E ! trial energy + real(8) :: xs_out ! 0K xs at trial energy ! Determine index on nuclide energy grid select case (grid_method) diff --git a/src/energy_grid.F90 b/src/energy_grid.F90 index 097b74ff5..642b86b10 100644 --- a/src/energy_grid.F90 +++ b/src/energy_grid.F90 @@ -28,6 +28,8 @@ contains do i = 1, n_nuclides_total nuc => nuclides(i) call add_grid_points(list, nuc % energy) + + ! add 0K points to the grid if (nuc % resonant) call add_grid_points(list, nuc % energy_0K) end do @@ -146,6 +148,7 @@ contains nuc % grid_index(j) = index_e - 1 end do + ! set pointers for 0K energy grid to the unionized grid if (nuc % resonant) then allocate(nuc % grid_index_0K(n_grid)) diff --git a/src/global.F90 b/src/global.F90 index 9f646ba04..4da06301b 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -371,9 +371,9 @@ module global ! ============================================================================ ! RESONANCE SCATTERING VARIABLES - logical :: treat_res_scat = .false. - integer :: n_res_scatterers_total = 0 - type(Nuclide0K), allocatable, target :: nuclides_0K(:) ! 0K nuclides + logical :: treat_res_scat = .false. ! is resonance scattering treated? + integer :: n_res_scatterers_total = 0 ! total number of resonant scatterers + type(Nuclide0K), allocatable, target :: nuclides_0K(:) ! 0K nuclides info !$omp threadprivate(micro_xs, material_xs, fission_bank, n_bank, message, & !$omp& trace, thread_id, current_work, matching_bins) diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 95c6ab5f8..6fcbb1c7b 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -61,17 +61,19 @@ contains character(MAX_FILE_LEN) :: env_variable character(MAX_WORD_LEN) :: type character(MAX_LINE_LEN) :: filename - type(Node), pointer :: doc => null() - type(Node), pointer :: node_mode => null() - type(Node), pointer :: node_source => null() - type(Node), pointer :: node_dist => null() - type(Node), pointer :: node_cutoff => null() - type(Node), pointer :: node_entropy => null() - type(Node), pointer :: node_ufs => null() - type(Node), pointer :: node_sp => null() - type(Node), pointer :: node_output => null() - type(Node), pointer :: node_verb => null() - type(Node), pointer :: node_res_scat => null() + type(Node), pointer :: doc => null() + type(Node), pointer :: node_mode => null() + type(Node), pointer :: node_source => null() + type(Node), pointer :: node_dist => null() + type(Node), pointer :: node_cutoff => null() + type(Node), pointer :: node_entropy => null() + type(Node), pointer :: node_ufs => null() + type(Node), pointer :: node_sp => null() + type(Node), pointer :: node_output => null() + type(Node), pointer :: node_verb => null() + type(Node), pointer :: node_res_scat => null() + type(Node), pointer :: node_scatterer => null() + type(NodeList), pointer :: node_scat_list => null() ! Display output message message = "Reading settings XML file..." @@ -712,26 +714,72 @@ contains ! Resonance scattering parameters if (check_for_node(doc, "resonance_scattering")) then - ! Get pointer to output node call get_node_ptr(doc, "resonance_scattering", node_res_scat) - ! Check if any resonant scatterers specified - if (get_arraysize_string(node_res_scat, "scatterer") >= 1) then + call get_node_list(node_res_scat, "scatterer", node_scat_list) + + ! check that a nuclide is specified + if (get_list_size(node_scat_list) >= 1) then treat_res_scat = .true. - n_res_scatterers_total = get_arraysize_string(node_res_scat, "scatterer") + n_res_scatterers_total = get_list_size(node_scat_list) + + ! store 0K info for resonant scatterers allocate(nuclides_0K(n_res_scatterers_total)) - call get_node_array(node_res_scat, "scatterer", nuclides_0K % nuclide) - call get_node_array(node_res_scat, "method", nuclides_0K % scheme) - call get_node_array(node_res_scat, "xs_label", nuclides_0K % name) - call get_node_array(node_res_scat, "xs_label_0K", nuclides_0K % name_0K) - call get_node_array(node_res_scat, "E_min", nuclides_0K % E_min) - call get_node_array(node_res_scat, "E_max", nuclides_0K % E_max) + do i = 1, n_res_scatterers_total + call get_list_item(node_scat_list, i, node_scatterer) + + ! check to make sure a nuclide is specified + if (.not. check_for_node(node_scatterer, "nuclide")) then + message = "No nuclide specified for scatterer " // trim(to_str(i)) & + // " in settings.xml file!" + call fatal_error() + end if + call get_node_value(node_scatterer, "nuclide", & + nuclides_0K(i) % nuclide) + + if (check_for_node(node_scatterer, "method")) then + call get_node_value(node_scatterer, "method", & + nuclides_0K(i) % scheme) + end if + + ! check to make sure xs name for which method is applied is given + if (.not. check_for_node(node_scatterer, "xs_label")) then + message = "Must specify the temperature dependent name of " // '' & + //"scatterer " // trim(to_str(i)) // " given in cross_sections.xml" + call fatal_error() + end if + call get_node_value(node_scatterer, "xs_label", & + nuclides_0K(i) % name) + + ! check to make sure 0K xs name for which method is applied is given + if (.not. check_for_node(node_scatterer, "xs_label_0K")) then + message = "Must specify the 0K name of " // '' & + //"scatterer "// trim(to_str(i)) // " given in cross_sections.xml" + call fatal_error() + end if + call get_node_value(node_scatterer, "xs_label_0K", & + nuclides_0K(i) % name_0K) + + if (check_for_node(node_scatterer, "E_min")) then + call get_node_value(node_scatterer, "E_min", & + nuclides_0K(i) % E_min) + end if + + if (check_for_node(node_scatterer, "E_max")) then + call get_node_value(node_scatterer, "E_max", & + nuclides_0K(i) % E_max) + end if + + nuclides_0K(i) % nuclide = trim(nuclides_0K(i) % nuclide) + nuclides_0K(i) % scheme = trim(nuclides_0K(i) % scheme) + call lower_case(nuclides_0K(i) % scheme) + nuclides_0K(i) % name = trim(nuclides_0K(i) % name) + nuclides_0K(i) % name_0K = trim(nuclides_0K(i) % name_0K) + end do + else + message = "No resonant scatterers are specified within the " // "" & + // "resonance_scattering element in settings.xml" + call fatal_error() end if - do i = 1, n_res_scatterers_total - nuclides_0K(i) % nuclide = trim(nuclides_0K(i) % nuclide) - nuclides_0K(i) % scheme = trim(nuclides_0K(i) % scheme) - nuclides_0K(i) % name = trim(nuclides_0K(i) % name) - nuclides_0K(i) % name_0K = trim(nuclides_0K(i) % name_0K) - end do end if ! Close settings XML file @@ -1245,7 +1293,6 @@ contains integer :: i ! loop index for materials integer :: j ! loop index for nuclides - integer :: k ! loop index for resonant scatterers integer :: n ! number of nuclides integer :: n_sab ! number of sab tables for a material integer :: index_list ! index in xs_listings array @@ -3002,6 +3049,15 @@ contains end if end do + ! Check that 0K nuclides are listed in the cross_sections.xml file + do i = 1, n_res_scatterers_total + if (.not. xs_listing_dict % has_key(trim(nuclides_0K(i) % name_0K))) then + message = "Could not find nuclide " // trim(nuclides_0K(i) % name_0K) // & + " in cross_sections.xml file!" + call fatal_error() + end if + end do + ! Close cross sections XML file call close_xmldoc(doc) diff --git a/src/physics.F90 b/src/physics.F90 index 722678cd9..dec8db1ad 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -638,7 +638,7 @@ contains subroutine sample_target_velocity(nuc, v_target, E, uvw, v_neut, wgt, xs_eff) - type(Nuclide), pointer :: nuc ! target nuclide at temperature + type(Nuclide), pointer :: nuc ! target nuclide at temperature T real(8), intent(out) :: v_target(3) ! target velocity real(8), intent(in) :: v_neut(3) ! neutron velocity @@ -671,7 +671,7 @@ contains kT = nuc % kT awr = nuc % awr - ! Check if nuclide is a resonant scatterer + ! check if nuclide is a resonant scatterer if (nuc % resonant) then ! sampling scheme to use @@ -689,7 +689,7 @@ contains sampling_scheme = trim(sampling_scheme) end if - ! Otherwise, use free gas model + ! otherwise, use free gas model else if (E >= FREE_GAS_THRESHOLD * kT .and. awr > ONE) then v_target = ZERO @@ -700,20 +700,20 @@ contains end if end if - ! Use appropriate target velocity sampling method + ! use appropriate target velocity sampling method select case (sampling_scheme) case ('cxs') ! sample target velocity with the constant cross section (cxs) approx. call sample_cxs_target_velocity(nuc, v_target, E, uvw) - + case ('wcm') ! sample target velocity with the constant cross section (cxs) approx. call sample_cxs_target_velocity(nuc, v_target, E, uvw) - ! Adjust weight as prescribed by the weight correction method (wcm) + ! adjust weight as prescribed by the weight correction method (wcm) E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) xs_0K = calculate_0K_elastic_xs(E_rel, nuc) wcf = xs_0K / xs_eff @@ -798,46 +798,46 @@ contains beta_vn = sqrt(awr * E / kT) alpha = ONE/(ONE + sqrt(pi)*beta_vn/TWO) - + do ! Sample two random numbers r1 = prn() r2 = prn() - + if (prn() < alpha) then ! With probability alpha, we sample the distribution p(y) = ! y*e^(-y). This can be done with sampling scheme C45 frmo the Monte ! Carlo sampler - + beta_vt_sq = -log(r1*r2) - + else ! With probability 1-alpha, we sample the distribution p(y) = y^2 * ! e^(-y^2). This can be done with sampling scheme C61 from the Monte ! Carlo sampler - + c = cos(PI/TWO * prn()) beta_vt_sq = -log(r1) - log(r2)*c*c end if - + ! Determine beta * vt beta_vt = sqrt(beta_vt_sq) - + ! Sample cosine of angle between neutron and target velocity mu = TWO*prn() - ONE - + ! Determine rejection probability accept_prob = sqrt(beta_vn*beta_vn + beta_vt_sq - 2*beta_vn*beta_vt*mu) & /(beta_vn + beta_vt) - + ! Perform rejection sampling on vt and mu if (prn() < accept_prob) exit end do - - ! determine speed of target nucleus + + ! Determine speed of target nucleus vt = sqrt(beta_vt_sq*kT/awr) - - ! determine velocity vector of target nucleus based on neutron's velocity + + ! Determine velocity vector of target nucleus based on neutron's velocity ! and the sampled angle between them v_target = vt * rotate_angle(uvw, mu) diff --git a/src/relaxng/settings.rnc b/src/relaxng/settings.rnc index 609815f41..eb78483a3 100644 --- a/src/relaxng/settings.rnc +++ b/src/relaxng/settings.rnc @@ -119,17 +119,19 @@ element settings { }? & element resonance_scattering { - (element method { list { xsd:string { maxLength = "16" }+ } | - attribute method { list { xsd:string { maxLength = "16" }+ }) & - (element scatterer { list { xsd:string { maxLength = "12" }+ } } | - attribute scatterer { list { xsd:string { maxLength = "12" }+ } }) & - (element xs_label { list { xsd:string { maxLength = "12" }+ } } | - attribute xs_label { list { xsd:string { maxLength = "12" }+ } }) & - (element xs_label_0K { list { xsd:string { maxLength = "12" }+ } } | - attribute xs_label_0K { list { xsd:string { maxLength = "12" }+ } }) & - (element E_min { list { xsd:double+ } } | - attribute E_min { list { xsd:double+ } }) & - (element E_max { list { xsd:double+ } } | - attribute E_max { list { xsd:double+ } }) + element scatterer { + (element nuclide { xsd:string { maxLength = "12" } } | + attribute nuclide { xsd:string { maxLength = "12" } }) & + (element method { xsd:string { maxLength = "16" } } | + attribute method { xsd:string { maxLength = "16" } }) & + (element xs_label { xsd:string { maxLength = "12" } } | + attribute xs_label { xsd:string { maxLength = "12" } }) & + (element xs_label_0K { xsd:string { maxLength = "12" } } | + attribute xs_label_0K { xsd:string { maxLength = "12" } }) & + (element E_min { xsd:double } | + attribute E_min { xsd:double }) & + (element E_max { xsd:double } | + attribute E_max { xsd:double })? + }* }? } From 649f3b109a1bb0c0fb906ef987c1a99e7c0258ae Mon Sep 17 00:00:00 2001 From: walshjon Date: Sun, 8 Dec 2013 20:51:30 -0800 Subject: [PATCH 23/71] changed 0K grid pointers to integers --- src/ace_header.F90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 14cc98492..12808dd9f 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -113,7 +113,7 @@ module ace_header character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c character(16) :: scheme ! target velocity sampling scheme integer :: n_grid_0K ! number of 0K energy grid points - real(8), allocatable :: grid_index_0K(:) ! pointers to union grid + integer, allocatable :: grid_index_0K(:) ! pointers to union grid real(8), allocatable :: energy_0K(:) ! energy grid for 0K xs real(8), allocatable :: elastic_0K(:) ! Microscopic elastic cross section real(8), allocatable :: xs_cdf(:) ! CDF of v_rel times cross section From 771670f87303cb392b6f40fdced2e866005ede09 Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 23 Dec 2013 17:01:24 -0800 Subject: [PATCH 24/71] handle negative 0K elastic xs values by setting to ZERO --- src/ace.F90 | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/ace.F90 b/src/ace.F90 index e902b516d..6aec1702d 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -398,6 +398,7 @@ contains type(Nuclide), pointer :: nuc integer :: NE ! number of energy points for total and elastic cross sections + integer :: i ! index in 0K elastic xs array for this nuclide ! determine number of energy points NE = NXS(3) @@ -419,6 +420,12 @@ contains ! Continue reading elastic scattering and heating nuc % elastic_0K = get_real(NE) + ! Negative cross sections result in a CDF that is not monotonically + ! increasing. Set all negative xs values to ZERO. + do i = 1, nuc % n_grid_0K + if (nuc % elastic_0K(i) < ZERO) nuc % elastic_0K(i) = ZERO + end do + else ! read in non-0K data nuc % n_grid = NE allocate(nuc % energy(NE)) From cf739db807adc1b57e05b5e0cd649f730ead817a Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 10 Mar 2014 16:08:53 -0700 Subject: [PATCH 25/71] added accelerated sampling scheme --- src/ace.F90 | 17 ++++++-- src/physics.F90 | 105 +++++++++++++++++++++++++++++++++++++++++------- 2 files changed, 104 insertions(+), 18 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index 6aec1702d..41596e2fe 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -400,6 +400,8 @@ contains integer :: NE ! number of energy points for total and elastic cross sections integer :: i ! index in 0K elastic xs array for this nuclide + real(8) :: xs_cdf_sum = ZERO ! xs cdf value + ! determine number of energy points NE = NXS(3) @@ -410,7 +412,9 @@ contains nuc % n_grid_0K = NE allocate(nuc % energy_0K(NE)) allocate(nuc % elastic_0K(NE)) + allocate(nuc % xs_cdf(NE)) nuc % elastic_0K = ZERO + nuc % xs_cdf = ZERO XSS_index = 1 nuc % energy_0K = get_real(NE) @@ -420,10 +424,17 @@ contains ! Continue reading elastic scattering and heating nuc % elastic_0K = get_real(NE) - ! Negative cross sections result in a CDF that is not monotonically - ! increasing. Set all negative xs values to ZERO. - do i = 1, nuc % n_grid_0K + do i = 1, nuc % n_grid_0K - 1 + + ! Negative cross sections result in a CDF that is not monotonically + ! increasing. Set all negative xs values to ZERO. if (nuc % elastic_0K(i) < ZERO) nuc % elastic_0K(i) = ZERO + + ! build xs cdf + xs_cdf_sum = xs_cdf_sum + (sqrt(nuc % energy_0K(i)) * nuc % elastic_0K(i) & + & + sqrt(nuc % energy_0K(i+1)) * nuc % elastic_0K(i+1)) / TWO & + & * (nuc % energy_0K(i+1) - nuc % energy_0K(i)) + nuc % xs_cdf(i) = xs_cdf_sum end do else ! read in non-0K data diff --git a/src/physics.F90 b/src/physics.F90 index adbfa2871..e16c9d306 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -745,25 +745,36 @@ contains real(8), intent(in) :: uvw(3) ! direction cosines real(8), intent(inout) :: wgt ! particle weight - real(8) :: awr ! target/neutron mass ratio - real(8) :: kT ! equilibrium temperature of target in MeV - real(8) :: E_rel ! trial relative energy - real(8) :: xs_0K ! 0K xs at E_rel - real(8) :: xs_eff ! effective elastic xs at temperature T - real(8) :: wcf ! weight correction factor - real(8) :: E_red ! reduced energy (same as used by Cullen in SIGMA1) - real(8) :: E_low ! lowest practical relative energy - real(8) :: E_up ! highest practical relative energy - real(8) :: xs_max ! max 0K xs over practical relative energies - real(8) :: xs_low ! 0K xs at lowest practical relative energy - real(8) :: xs_up ! 0K xs at highest practical relative energy - real(8) :: m ! slope for interpolation - real(8) :: R_dbrc ! DBRC rejection criterion + real(8) :: awr ! target/neutron mass ratio + real(8) :: kT ! equilibrium temperature of target in MeV + real(8) :: E_rel ! trial relative energy + real(8) :: xs_0K ! 0K xs at E_rel + real(8) :: xs_eff ! effective elastic xs at temperature T + real(8) :: wcf ! weight correction factor + real(8) :: E_red ! reduced energy (same as used by Cullen in SIGMA1) + real(8) :: E_low ! lowest practical relative energy + real(8) :: E_up ! highest practical relative energy + real(8) :: E_mode ! most probable Maxwellian energy + real(8) :: E_t_max ! highest practical target energy + real(8) :: E_t ! trial target energy + real(8) :: xs_max ! max 0K xs over practical relative energies + real(8) :: xs_low ! 0K xs at lowest practical relative energy + real(8) :: xs_up ! 0K xs at highest practical relative energy + real(8) :: m ! slope for interpolation + real(8) :: R_dbrc ! DBRC rejection criterion + real(8) :: R_speed ! target speed rejection criterion + real(8) :: cdf_low ! xs cdf at lowest practical relative energy + real(8) :: cdf_up ! xs cdf at highest practical relative energy + real(8) :: cdf_rel ! trial xs cdf value + real(8) :: p_mode ! probability at most probable energy + real(8) :: p_t ! probability at trial target energy + real(8) :: mu ! cosine between neutron and target velocities integer :: i_E_low ! 0K index to lowest practical relative energy integer :: i_E_up ! 0K index to highest practical relative energy + integer :: i_E_rel ! index to trial relative energy - logical :: reject ! resample if true + logical :: reject ! resample if true character(80) :: sampling_scheme ! method of target velocity sampling @@ -859,6 +870,70 @@ contains if (.not. reject) exit end do + case ('arts') + E_red = sqrt((awr * E) / kT) + E_low = (((E_red - 4.0_8)**2) * kT) / awr + E_up = (((E_red + 4.0_8)**2) * kT) / awr + + ! find lower and upper energy bound indices + call find_energy_index(E_low) + i_E_low = nuc % grid_index_0K(union_grid_index) + call find_energy_index(E_up) + i_E_up = nuc % grid_index_0K(union_grid_index) + + ! interpolate xs CDF since we're not exactly at the energy indices + m = (nuc % xs_cdf(i_E_low) - nuc % xs_cdf(i_E_low - 1)) & + & / (nuc % energy_0K(i_E_low + 1) - nuc % energy_0K(i_E_low)) + cdf_low = nuc % xs_cdf(i_E_low - 1) + m * (E_low - nuc % energy_0K(i_E_low)) + m = (nuc % xs_cdf(i_E_up) - nuc % xs_cdf(i_E_up - 1)) & + & / (nuc % energy_0K(i_E_up + 1) - nuc % energy_0K(i_E_up)) + cdf_up = nuc % xs_cdf(i_E_up - 1) + m * (E_up - nuc % energy_0K(i_E_up)) + + ! values used to sample the Maxwellian + E_mode = kT + p_mode = TWO * sqrt(E_mode / pi) * sqrt((ONE / kT)**3) & + & * exp(-E_mode / kT) + E_t_max = 16.0_8 * E_mode + + reject = .true. + + do + + ! perform Maxwellian rejection sampling + E_t = E_t_max * prn()**2 + p_t = TWO * sqrt(E_t / pi) * sqrt((ONE / kT)**3) & + & * exp(-E_t / kT) + R_speed = p_t / p_mode + + if (prn() < R_speed) then + + ! sample a relative energy using the xs cdf + cdf_rel = cdf_low + prn() * (cdf_up - cdf_low) + i_E_rel = binary_search(nuc % xs_cdf(i_E_low-1:i_E_up), & + & i_E_up - i_E_low + 2, cdf_rel) + E_rel = nuc % energy_0K(i_E_low + i_E_rel - 1) + m = (nuc % xs_cdf(i_E_low + i_E_rel - 1) & + & - nuc % xs_cdf(i_E_low + i_E_rel - 2)) & + & / (nuc % energy_0K(i_E_low + i_E_rel) & + & - nuc % energy_0K(i_E_low + i_E_rel - 1)) + E_rel = E_rel + (cdf_rel - nuc % xs_cdf(i_E_low + i_E_rel - 2)) / m + + ! perform rejection sampling on cosine between + ! neutron and target velocities + mu = (E_t + awr * (E - E_rel)) / (TWO * sqrt(awr * E * E_t)) + + if (abs(mu) < ONE) then + + ! set and accept target velocity + E_t = E_t / awr + v_target = sqrt(E_t) * rotate_angle(uvw, mu) + reject = .false. + end if + end if + + if (.not. reject) exit + end do + case default message = "Not a recognized resonance scattering treatment!" call fatal_error() From 9d28e6817019964279ffb81aacd40c5bb32df053 Mon Sep 17 00:00:00 2001 From: walshjon Date: Wed, 19 Mar 2014 17:23:51 -0400 Subject: [PATCH 26/71] Update publications.rst --- docs/source/publications.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/docs/source/publications.rst b/docs/source/publications.rst index df7ca639b..70ad1a6b6 100644 --- a/docs/source/publications.rst +++ b/docs/source/publications.rst @@ -4,6 +4,10 @@ Publications ============ +- Jonathan A. Walsh, Benoit Forget, and Kord S. Smith, "Accelerated sampling + of the free gas resonance elastic scattering kernel," *Ann. Nucl. Energy*, + **69**, 116--124 (2014). ``_ + - Benoit Forget, Sheng Xu, and Kord Smith, "Direct Doppler broadening in Monte Carlo simulations using the multipole representation," *Ann. Nucl. Energy*, **64**, 78--85 (2014). ``_ From 67a1e50b964039e09ef9f918e6f969a8fe9117d9 Mon Sep 17 00:00:00 2001 From: walshjon Date: Wed, 19 Mar 2014 18:30:49 -0400 Subject: [PATCH 27/71] updated input.rst w/ resonance scattering info --- docs/source/usersguide/input.rst | 56 ++++++++++++++++++++++++++++++++ 1 file changed, 56 insertions(+) diff --git a/docs/source/usersguide/input.rst b/docs/source/usersguide/input.rst index 83eb2a3d8..5cc8f46b5 100644 --- a/docs/source/usersguide/input.rst +++ b/docs/source/usersguide/input.rst @@ -237,6 +237,62 @@ or sub-elements and can be set to either "false" or "true". *Default*: true +```` Element +---------------------- + +The ``resonance_scattering`` element can contain one or more of the following +attributes or sub-elements: + + :scatterer: + An element with attributes/sub-elements called ``nuclide``, ``method``, + ``xs_label``, ``xs_label_0K``, ``E_min``, and ``E_max``. The ``nuclide`` + attribute is the name, as given by the ``name`` attribute within the + ``nuclide`` sub-element of the ``material`` element in ``materials.xml``, + of the nuclide to which a resonance scattering treatment is to be applied. + The ``method`` attribute gives the type of resonance scattering treatment + that is to be applied to the ``nuclide``. Acceptable inputs for the + ``method`` attribute are ``ARTS``, ``CXS``, ``WCM``, and ``DBRC``. + Descriptions of each of these methods are documented here_. The + ``xs_label`` attribute gives the label for the cross section data of the + ``nuclide`` at a given temperature. The ``xs_label_0K`` gives the label + for the 0 K cross section data for the ``nuclide``. The ``E_min`` attribute + gives the minimum energy above which the ``method`` is applied. The + ``E_max`` attribute gives the maximum energy below which the ``method`` is + applied. One example would be as follows: + + .. _here: http://dx.doi.org/10.1016/j.anucene.2014.01.017 + + .. code-block:: xml + + + + U-238 + ARTS + 92238.72c + 92238.00c + 5.0e-6 + 40.0e-6 + + + Pu-239 + dbrc + 94239.72c + 94239.00c + 0.01e-6 + 210.0e-6 + + + + .. note:: The free gas, constant cross section (``cxs``) scattering model, + which has historically been used by Monte Carlo codes to sample + target velocities, is the default ``method``. Below ``E_min``, + the ``cxs`` default method is applied and above ``E_max``, the + target-at-rest (asymptotic) kernel is used. An arbitrary number of + ``scatterer`` elements may be specified, each corresponding to a + single nuclide at a single material temperature. + + *Default*: None + ```` Element ---------------------- From 436b4fd95afb5be4deeb443bba9b98a38f342c79 Mon Sep 17 00:00:00 2001 From: walshjon Date: Wed, 19 Mar 2014 19:04:21 -0400 Subject: [PATCH 28/71] added reference to resonance scattering paper --- docs/source/methods/physics.rst | 15 ++++++++++++--- 1 file changed, 12 insertions(+), 3 deletions(-) diff --git a/docs/source/methods/physics.rst b/docs/source/methods/physics.rst index 54dc91345..55051d597 100644 --- a/docs/source/methods/physics.rst +++ b/docs/source/methods/physics.rst @@ -997,9 +997,14 @@ Carlo code, it must be done in such a way that preserves the thermally-averaged reaction rate as per equation :eq:`doppler-broaden`. The method by which most Monte Carlo codes sample the target velocity for use in -elastic scattering kinematics is outlined in detail by [Gelbard]_. The -derivation here largely follows that of Gelbard. Let us first write the reaction -rate as a function of the velocity of the target nucleus: +elastic scattering kinematics is outlined in detail by [Gelbard]_. This is the +default method for sampling target velocities in OpenMC. Alternate methods for +treating thermal target motion which reproduce the exact elastic scattering kernel +have been implemented in OpenMC and are described by [Walsh]_. + +Here, the derivation of the default method largely follows that of Gelbard. Let +us first write the reaction rate as a function of the velocity of the target +nucleus: .. math:: :label: reaction-rate @@ -1559,6 +1564,10 @@ References .. [Gelbard] Ely M. Gelbard, "Epithermal Scattering in VIM," FRA-TM-123, Argonne National Laboratory (1979). + +.. [Walsh] Jonathan A. Walsh, Benoit Forget, and Kord S. Smith, "Accelerated + sampling of the free gas resonance elastic scattering kernel," *Ann. Nucl. + Energy*, **69**, 116-124 (2014). http://dx.doi.org/10.1016/j.anucene.2014.01.017 .. [Levitt] Leo B. Levitt, "The Probability Table Method for Treating Unresolved Neutron Resonances in Monte Carlo Calculations," *Nucl. Sci. Eng.*, **49**, From 10aa60dc7843d16d06d2354b59dc83dc622fe428 Mon Sep 17 00:00:00 2001 From: walshjon Date: Fri, 21 Mar 2014 12:09:30 -0700 Subject: [PATCH 29/71] Revert "added reference to resonance scattering paper" This reverts commit 436b4fd95afb5be4deeb443bba9b98a38f342c79. --- docs/source/methods/physics.rst | 15 +++------------ 1 file changed, 3 insertions(+), 12 deletions(-) diff --git a/docs/source/methods/physics.rst b/docs/source/methods/physics.rst index 55051d597..54dc91345 100644 --- a/docs/source/methods/physics.rst +++ b/docs/source/methods/physics.rst @@ -997,14 +997,9 @@ Carlo code, it must be done in such a way that preserves the thermally-averaged reaction rate as per equation :eq:`doppler-broaden`. The method by which most Monte Carlo codes sample the target velocity for use in -elastic scattering kinematics is outlined in detail by [Gelbard]_. This is the -default method for sampling target velocities in OpenMC. Alternate methods for -treating thermal target motion which reproduce the exact elastic scattering kernel -have been implemented in OpenMC and are described by [Walsh]_. - -Here, the derivation of the default method largely follows that of Gelbard. Let -us first write the reaction rate as a function of the velocity of the target -nucleus: +elastic scattering kinematics is outlined in detail by [Gelbard]_. The +derivation here largely follows that of Gelbard. Let us first write the reaction +rate as a function of the velocity of the target nucleus: .. math:: :label: reaction-rate @@ -1564,10 +1559,6 @@ References .. [Gelbard] Ely M. Gelbard, "Epithermal Scattering in VIM," FRA-TM-123, Argonne National Laboratory (1979). - -.. [Walsh] Jonathan A. Walsh, Benoit Forget, and Kord S. Smith, "Accelerated - sampling of the free gas resonance elastic scattering kernel," *Ann. Nucl. - Energy*, **69**, 116-124 (2014). http://dx.doi.org/10.1016/j.anucene.2014.01.017 .. [Levitt] Leo B. Levitt, "The Probability Table Method for Treating Unresolved Neutron Resonances in Monte Carlo Calculations," *Nucl. Sci. Eng.*, **49**, From 23929d49b9586dad42ae3acc3de8e406a8e9d0f3 Mon Sep 17 00:00:00 2001 From: walshjon Date: Sat, 22 Mar 2014 15:56:45 -0400 Subject: [PATCH 30/71] add resonance scattering test case --- tests/test_resonance_scattering/geometry.xml | 8 ++++ tests/test_resonance_scattering/materials.xml | 9 ++++ tests/test_resonance_scattering/results.py | 25 +++++++++++ .../results_true.dat | 2 + tests/test_resonance_scattering/settings.xml | 27 ++++++++++++ .../test_resonance_scattering.py | 44 +++++++++++++++++++ 6 files changed, 115 insertions(+) create mode 100644 tests/test_resonance_scattering/geometry.xml create mode 100644 tests/test_resonance_scattering/materials.xml create mode 100644 tests/test_resonance_scattering/results.py create mode 100644 tests/test_resonance_scattering/results_true.dat create mode 100644 tests/test_resonance_scattering/settings.xml create mode 100644 tests/test_resonance_scattering/test_resonance_scattering.py diff --git a/tests/test_resonance_scattering/geometry.xml b/tests/test_resonance_scattering/geometry.xml new file mode 100644 index 000000000..612e46132 --- /dev/null +++ b/tests/test_resonance_scattering/geometry.xml @@ -0,0 +1,8 @@ + + + + + + + + diff --git a/tests/test_resonance_scattering/materials.xml b/tests/test_resonance_scattering/materials.xml new file mode 100644 index 000000000..f1f941f6b --- /dev/null +++ b/tests/test_resonance_scattering/materials.xml @@ -0,0 +1,9 @@ + + + + + + + + + diff --git a/tests/test_resonance_scattering/results.py b/tests/test_resonance_scattering/results.py new file mode 100644 index 000000000..8ff10971c --- /dev/null +++ b/tests/test_resonance_scattering/results.py @@ -0,0 +1,25 @@ +#!/usr/bin/env python + +import sys + +# import statepoint +sys.path.append('../../src/utils') +import statepoint + +# read in statepoint file +if len(sys.argv) > 1: + sp = statepoint.StatePoint(sys.argv[1]) +else: + sp = statepoint.StatePoint('statepoint.10.binary') +sp.read_results() + +# set up output string +outstr = '' + +# write out k-combined +outstr += 'k-combined:\n' +outstr += "{0:12.6E} {1:12.6E}\n".format(sp.k_combined[0], sp.k_combined[1]) + +# write results to file +with open('results_test.dat','w') as fh: + fh.write(outstr) diff --git a/tests/test_resonance_scattering/results_true.dat b/tests/test_resonance_scattering/results_true.dat new file mode 100644 index 000000000..caf9941fe --- /dev/null +++ b/tests/test_resonance_scattering/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +6.712684E-02 1.123945E-03 diff --git a/tests/test_resonance_scattering/settings.xml b/tests/test_resonance_scattering/settings.xml new file mode 100644 index 000000000..2ac47de97 --- /dev/null +++ b/tests/test_resonance_scattering/settings.xml @@ -0,0 +1,27 @@ + + + + + + U-238 + cxs + 92238.72c + 92238.72c + 5.0e-6 + 40.0e-6 + + + + + 10 + 5 + 1000 + + + + + -4 -4 -4 4 4 4 + + + + diff --git a/tests/test_resonance_scattering/test_resonance_scattering.py b/tests/test_resonance_scattering/test_resonance_scattering.py new file mode 100644 index 000000000..64d20b611 --- /dev/null +++ b/tests/test_resonance_scattering/test_resonance_scattering.py @@ -0,0 +1,44 @@ +#!/usr/bin/env python + +import os +from subprocess import Popen, STDOUT, PIPE, call +import filecmp +from nose_mpi import NoseMPI +import glob + +pwd = os.path.dirname(__file__) + +def setup(): + os.putenv('PWD', pwd) + os.chdir(pwd) + +def test_run(): + openmc_path = pwd + '/../../src/openmc' + if int(NoseMPI.mpi_np) > 0: + proc = Popen([NoseMPI.mpi_exec, '-np', NoseMPI.mpi_np, openmc_path], + stderr=STDOUT, stdout=PIPE) + else: + proc = Popen([openmc_path], stderr=STDOUT, stdout=PIPE) + print(proc.communicate()[0]) + returncode = proc.returncode + assert returncode == 0 + +def test_created_statepoint(): + statepoint = glob.glob(pwd + '/statepoint.10.*') + assert len(statepoint) == 1 + assert statepoint[0].endswith('binary') or statepoint[0].endswith('h5') + +def test_results(): + statepoint = glob.glob(pwd + '/statepoint.10.*') + call(['python', 'results.py', statepoint[0]]) + compare = filecmp.cmp('results_test.dat', 'results_true.dat') + if not compare: + os.rename('results_test.dat', 'results_error.dat') + assert compare + +def teardown(): + output = glob.glob(pwd + '/statepoint.10.*') + output.append(pwd + '/results_test.dat') + for f in output: + if os.path.exists(f): + os.remove(f) From b5ddfa0355c81730c2be5ba1fe334fdbe6cfb41d Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 7 Apr 2014 16:06:15 -0400 Subject: [PATCH 31/71] removed extraneous character trimming --- src/physics.F90 | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/physics.F90 b/src/physics.F90 index bc5cf9bc3..118e1c281 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -786,7 +786,6 @@ contains ! sampling scheme to use sampling_scheme = nuc % scheme - sampling_scheme = trim(sampling_scheme) ! upper resonance scattering energy bound (target is at rest above this E) if (E > nuc % E_max) then @@ -796,7 +795,6 @@ contains ! lower resonance scattering energy bound (should be no resonances below) else if (E < nuc % E_min) then sampling_scheme = 'cxs' - sampling_scheme = trim(sampling_scheme) end if ! otherwise, use free gas model @@ -806,7 +804,6 @@ contains return else sampling_scheme = 'cxs' - sampling_scheme = trim(sampling_scheme) end if end if From ca561f4d6c67695a419fd22069e42cb07b604d4a Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 7 Apr 2014 16:14:48 -0400 Subject: [PATCH 32/71] changed calculate_0K_elastic_xs to 0K_elastic_xs --- src/cross_section.F90 | 6 +++--- src/physics.F90 | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/cross_section.F90 b/src/cross_section.F90 index 9b5073235..82e01c879 100644 --- a/src/cross_section.F90 +++ b/src/cross_section.F90 @@ -479,11 +479,11 @@ contains end subroutine find_energy_index !=============================================================================== -! CALCULATE_0K_ELASTIC_XS determines the microscopic 0K elastic cross section +! 0K_ELASTIC_XS determines the microscopic 0K elastic cross section ! for a given nuclide at the trial relative energy used in resonance scattering !=============================================================================== - function calculate_0K_elastic_xs(E, nuc) result(xs_out) + function 0K_elastic_xs(E, nuc) result(xs_out) type(Nuclide), pointer :: nuc ! target nuclide at temperature integer :: i_grid ! index on nuclide energy grid @@ -524,6 +524,6 @@ contains ! Calculate microscopic nuclide elastic cross section xs_out = (ONE - f) * nuc % elastic_0K(i_grid) + f * nuc % elastic_0K(i_grid+1) - end function calculate_0K_elastic_xs + end function 0K_elastic_xs end module cross_section diff --git a/src/physics.F90 b/src/physics.F90 index 118e1c281..0d27f1fc7 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -2,7 +2,7 @@ module physics use ace_header, only: Nuclide, Reaction, DistEnergy use constants - use cross_section, only: calculate_0K_elastic_xs, find_energy_index, & + use cross_section, only: 0K_elastic_xs, find_energy_index, & union_grid_index use endf, only: reaction_name use error, only: fatal_error, warning @@ -822,7 +822,7 @@ contains ! adjust weight as prescribed by the weight correction method (wcm) E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) - xs_0K = calculate_0K_elastic_xs(E_rel, nuc) + xs_0K = 0K_elastic_xs(E_rel, nuc) wcf = xs_0K / xs_eff wgt = wcf * wgt @@ -861,7 +861,7 @@ contains ! perform Doppler broadening rejection correction (dbrc) E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) - xs_0K = calculate_0K_elastic_xs(E_rel, nuc) + xs_0K = 0K_elastic_xs(E_rel, nuc) R_dbrc = xs_0K / xs_max if (prn() < R_dbrc) reject = .false. if (.not. reject) exit From daaf718870d22fc7349a05c60536d6977a8c6f5d Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 7 Apr 2014 16:15:41 -0400 Subject: [PATCH 33/71] deallocate 0 K energy grid --- src/ace_header.F90 | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 2f2c4c3f3..70958259f 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -376,6 +376,9 @@ module ace_header this % nu_fission, this % absorption) if (allocated(this % energy_0K)) & + deallocate(this % energy_0K) + + if (allocated(this % elastic_0K)) & deallocate(this % elastic_0K) if (allocated(this % xs_cdf)) & From 423136518f7c79c4af065e0e00848f19f493d215 Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 7 Apr 2014 16:23:01 -0400 Subject: [PATCH 34/71] changed default resonance scattering treatment to arts --- src/ace_header.F90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 70958259f..bbf1c6fb9 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -163,10 +163,10 @@ module ace_header type Nuclide0K character(10) :: nuclide ! name of nuclide, e.g. U-238 - character(16) :: scheme = 'dbrc' ! target velocity sampling scheme + character(16) :: scheme = 'arts' ! target velocity sampling scheme character(10) :: name ! name of nuclide, e.g. 92235.03c character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c - real(8) :: E_min = 0.1e-6 ! lower cutoff energy for res scattering + real(8) :: E_min = 0.01e-6 ! lower cutoff energy for res scattering real(8) :: E_max = 1000.0e-6 ! upper cutoff energy for res scattering end type Nuclide0K From a38c3e393750f4e393e3fa13f5f010cb5caa7fad Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 7 Apr 2014 17:37:22 -0400 Subject: [PATCH 35/71] changed 0K_elastic_xs to elastic_xs_0K --- src/cross_section.F90 | 4 ++-- src/physics.F90 | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/cross_section.F90 b/src/cross_section.F90 index 82e01c879..efb38fe0e 100644 --- a/src/cross_section.F90 +++ b/src/cross_section.F90 @@ -483,7 +483,7 @@ contains ! for a given nuclide at the trial relative energy used in resonance scattering !=============================================================================== - function 0K_elastic_xs(E, nuc) result(xs_out) + function elastic_xs_0K(E, nuc) result(xs_out) type(Nuclide), pointer :: nuc ! target nuclide at temperature integer :: i_grid ! index on nuclide energy grid @@ -524,6 +524,6 @@ contains ! Calculate microscopic nuclide elastic cross section xs_out = (ONE - f) * nuc % elastic_0K(i_grid) + f * nuc % elastic_0K(i_grid+1) - end function 0K_elastic_xs + end function elastic_xs_0K end module cross_section diff --git a/src/physics.F90 b/src/physics.F90 index 0d27f1fc7..4584416bd 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -2,7 +2,7 @@ module physics use ace_header, only: Nuclide, Reaction, DistEnergy use constants - use cross_section, only: 0K_elastic_xs, find_energy_index, & + use cross_section, only: elastic_xs_0K, find_energy_index, & union_grid_index use endf, only: reaction_name use error, only: fatal_error, warning @@ -822,7 +822,7 @@ contains ! adjust weight as prescribed by the weight correction method (wcm) E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) - xs_0K = 0K_elastic_xs(E_rel, nuc) + xs_0K = elastic_xs_0K(E_rel, nuc) wcf = xs_0K / xs_eff wgt = wcf * wgt @@ -861,7 +861,7 @@ contains ! perform Doppler broadening rejection correction (dbrc) E_rel = dot_product((v_neut - v_target), (v_neut - v_target)) - xs_0K = 0K_elastic_xs(E_rel, nuc) + xs_0K = elastic_xs_0K(E_rel, nuc) R_dbrc = xs_0K / xs_max if (prn() < R_dbrc) reject = .false. if (.not. reject) exit From 979b0b13bc70c9c562589e5492e5506847820911 Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 7 Apr 2014 18:02:39 -0400 Subject: [PATCH 36/71] cleaned up reading in of 0 K data --- src/ace.F90 | 20 ++++++++++++++------ 1 file changed, 14 insertions(+), 6 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index c5afb2a21..da3631c70 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -222,6 +222,7 @@ contains real(8) :: awrs(16) ! list of atomic weight ratios (not used) real(8) :: awr ! atomic weight ratio for table logical :: file_exists ! does ACE library exist? + logical :: data_0K ! are we reading 0K data? character(7) :: readable ! is ACE library readable? character(10) :: name ! name of ACE table character(10) :: date_ ! date ACE library was processed @@ -328,7 +329,10 @@ contains ! only read in a resonant scatterers info once nuc => nuclides(i_table) - if (trim(adjustl(name)) /= nuc % name_0K) then + data_0K = .false. + if (trim(adjustl(name)) == nuc % name_0K) then + data_0K = .true. + else nuc % name = name nuc % awr = awr nuc % kT = kT @@ -336,10 +340,12 @@ contains end if ! read all blocks - call read_esz(nuc) + call read_esz(nuc, data_0K) ! don't read unnecessary 0K data for resonant scatterers - if (.not. allocated(nuc % energy_0K)) then + if (data_0K) then + continue + else call read_nu_data(nuc) call read_reactions(nuc) call read_angular_dist(nuc) @@ -360,7 +366,7 @@ contains ! cross section lookups (except if we're dealing w/ 0K data for resonant ! scatterers) - if (nuc % fissionable .and. .not. allocated(nuc % energy_0K)) then + if (nuc % fissionable .and. .not. data_0K) then call generate_nu_fission(nuc) end if @@ -393,10 +399,12 @@ contains ! total xs, absorption xs, elastic scattering xs, and heating numbers. !=============================================================================== - subroutine read_esz(nuc) + subroutine read_esz(nuc, data_0K) type(Nuclide), pointer :: nuc + logical :: data_0K ! are we reading 0K data? + integer :: NE ! number of energy points for total and elastic cross sections integer :: i ! index in 0K elastic xs array for this nuclide @@ -408,7 +416,7 @@ contains ! allocate storage for energy grid and cross section arrays ! read in 0K data if we've already read in non-0K data - if (allocated(nuc % energy)) then + if (data_0K) then nuc % n_grid_0K = NE allocate(nuc % energy_0K(NE)) allocate(nuc % elastic_0K(NE)) From 044cad1f073fd51737c3ac18aa78e7c349bc5df3 Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 7 Apr 2014 18:28:28 -0400 Subject: [PATCH 37/71] reflect changes to resonance_scattering defaults --- docs/source/usersguide/input.rst | 37 +++++++++++++++++--------------- 1 file changed, 20 insertions(+), 17 deletions(-) diff --git a/docs/source/usersguide/input.rst b/docs/source/usersguide/input.rst index 2ba8df75b..59209b52e 100644 --- a/docs/source/usersguide/input.rst +++ b/docs/source/usersguide/input.rst @@ -250,15 +250,16 @@ attributes or sub-elements: ``nuclide`` sub-element of the ``material`` element in ``materials.xml``, of the nuclide to which a resonance scattering treatment is to be applied. The ``method`` attribute gives the type of resonance scattering treatment - that is to be applied to the ``nuclide``. Acceptable inputs for the - ``method`` attribute are ``ARTS``, ``CXS``, ``WCM``, and ``DBRC``. - Descriptions of each of these methods are documented here_. The - ``xs_label`` attribute gives the label for the cross section data of the - ``nuclide`` at a given temperature. The ``xs_label_0K`` gives the label - for the 0 K cross section data for the ``nuclide``. The ``E_min`` attribute - gives the minimum energy above which the ``method`` is applied. The - ``E_max`` attribute gives the maximum energy below which the ``method`` is - applied. One example would be as follows: + that is to be applied to the ``nuclide``. Acceptable inputs - none of + which are case-sensitive - for the ``method`` attribute are ``ARTS``, + ``CXS``, ``WCM``, and ``DBRC``. Descriptions of each of these methods + are documented here_. The ``xs_label`` attribute gives the label for the + cross section data of the ``nuclide`` at a given temperature. The + ``xs_label_0K`` gives the label for the 0 K cross section data for the + ``nuclide``. The ``E_min`` attribute gives the minimum energy above + which the ``method`` is applied. The ``E_max`` attribute gives the + maximum energy below which the ``method`` is applied. One example would + be as follows: .. _here: http://dx.doi.org/10.1016/j.anucene.2014.01.017 @@ -283,15 +284,17 @@ attributes or sub-elements: - .. note:: The free gas, constant cross section (``cxs``) scattering model, - which has historically been used by Monte Carlo codes to sample - target velocities, is the default ``method``. Below ``E_min``, - the ``cxs`` default method is applied and above ``E_max``, the - target-at-rest (asymptotic) kernel is used. An arbitrary number of - ``scatterer`` elements may be specified, each corresponding to a - single nuclide at a single material temperature. + .. note:: If the ``resonance_scattering`` element is not given, the free gas, + constant cross section (``cxs``) scattering model, which has + historically been used by Monte Carlo codes to sample target + velocities, is used to treat the target motion of all nuclides. If + ``resonance_scattering`` is present, the ``cxs`` method is applied + below ``E_min`` and the target-at-rest (asymptotic) kernel is used + above ``E_max``. An arbitrary number of ``scatterer`` elements may + be specified, each corresponding to a single nuclide at a single + temperature. - *Default*: None + *Defaults*: None (scatterer), ARTS (method), 0.01 eV (E_min), 1.0 keV (E_max) ```` Element ---------------------- From f8c0d77c40868ebc988f01cee209c9ea9823691b Mon Sep 17 00:00:00 2001 From: walshjon Date: Fri, 25 Apr 2014 07:16:51 -0400 Subject: [PATCH 38/71] modified resonance scattering test --- .../test_resonance_scattering.py | 49 ++++++++++++------- 1 file changed, 31 insertions(+), 18 deletions(-) diff --git a/tests/test_resonance_scattering/test_resonance_scattering.py b/tests/test_resonance_scattering/test_resonance_scattering.py index 64d20b611..bcc3f8a81 100644 --- a/tests/test_resonance_scattering/test_resonance_scattering.py +++ b/tests/test_resonance_scattering/test_resonance_scattering.py @@ -3,42 +3,55 @@ import os from subprocess import Popen, STDOUT, PIPE, call import filecmp -from nose_mpi import NoseMPI import glob +from optparse import OptionParser -pwd = os.path.dirname(__file__) - -def setup(): - os.putenv('PWD', pwd) - os.chdir(pwd) +parser = OptionParser() +parser.add_option('--mpi_exec', dest='mpi_exec', default='') +parser.add_option('--mpi_np', dest='mpi_np', default='3') +parser.add_option('--exe', dest='exe') +(opts, args) = parser.parse_args() +cwd = os.getcwd() def test_run(): - openmc_path = pwd + '/../../src/openmc' - if int(NoseMPI.mpi_np) > 0: - proc = Popen([NoseMPI.mpi_exec, '-np', NoseMPI.mpi_np, openmc_path], + if opts.mpi_exec != '': + proc = Popen([opts.mpi_exec, '-np', opts.mpi_np, opts.exe, cwd], stderr=STDOUT, stdout=PIPE) else: - proc = Popen([openmc_path], stderr=STDOUT, stdout=PIPE) + proc = Popen([opts.exe, cwd], stderr=STDOUT, stdout=PIPE) print(proc.communicate()[0]) returncode = proc.returncode - assert returncode == 0 + assert returncode == 0, 'OpenMC did not exit successfully.' def test_created_statepoint(): - statepoint = glob.glob(pwd + '/statepoint.10.*') - assert len(statepoint) == 1 - assert statepoint[0].endswith('binary') or statepoint[0].endswith('h5') + statepoint = glob.glob(os.path.join(cwd, 'statepoint.10.*')) + assert len(statepoint) == 1, 'Either multiple or no statepoint files exist.' + assert statepoint[0].endswith('binary') or statepoint[0].endswith('h5'),\ + 'Statepoint file is not a binary or hdf5 file.' def test_results(): - statepoint = glob.glob(pwd + '/statepoint.10.*') + statepoint = glob.glob(os.path.join(cwd, 'statepoint.10.*')) call(['python', 'results.py', statepoint[0]]) compare = filecmp.cmp('results_test.dat', 'results_true.dat') if not compare: os.rename('results_test.dat', 'results_error.dat') - assert compare + assert compare, 'Results do not agree.' def teardown(): - output = glob.glob(pwd + '/statepoint.10.*') - output.append(pwd + '/results_test.dat') + output = glob.glob(os.path.join(cwd, 'statepoint.10.*')) + output.append(os.path.join(cwd, 'results_test.dat')) for f in output: if os.path.exists(f): os.remove(f) + +if __name__ == '__main__': + + # test for openmc executable + if opts.exe is None: + raise Exception('Must specify OpenMC executable from command line with --exe.') + + # run tests + test_run() + test_created_statepoint() + test_results() + teardown() From a35c705248bb7c759e638effdbf56b67ee67af12 Mon Sep 17 00:00:00 2001 From: walshjon Date: Mon, 12 May 2014 19:36:18 -0700 Subject: [PATCH 39/71] set lower cdf bound to zero if lower energy bound is below available data --- src/physics.F90 | 1 + 1 file changed, 1 insertion(+) diff --git a/src/physics.F90 b/src/physics.F90 index 4584416bd..baf649b66 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -882,6 +882,7 @@ contains m = (nuc % xs_cdf(i_E_low) - nuc % xs_cdf(i_E_low - 1)) & & / (nuc % energy_0K(i_E_low + 1) - nuc % energy_0K(i_E_low)) cdf_low = nuc % xs_cdf(i_E_low - 1) + m * (E_low - nuc % energy_0K(i_E_low)) + if (i_E_low == 1) cdf_low = ZERO m = (nuc % xs_cdf(i_E_up) - nuc % xs_cdf(i_E_up - 1)) & & / (nuc % energy_0K(i_E_up + 1) - nuc % energy_0K(i_E_up)) cdf_up = nuc % xs_cdf(i_E_up - 1) + m * (E_up - nuc % energy_0K(i_E_up)) From 8367a9727cc42c122ed83bb270cc82327fb7d3f7 Mon Sep 17 00:00:00 2001 From: walshjon Date: Thu, 19 Jun 2014 10:09:43 -0400 Subject: [PATCH 40/71] modified res scat test to use nndc data and at a provided temperature --- tests/test_resonance_scattering/materials.xml | 2 +- tests/test_resonance_scattering/results_true.dat | 2 +- tests/test_resonance_scattering/settings.xml | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test_resonance_scattering/materials.xml b/tests/test_resonance_scattering/materials.xml index f1f941f6b..52a8c04be 100644 --- a/tests/test_resonance_scattering/materials.xml +++ b/tests/test_resonance_scattering/materials.xml @@ -3,7 +3,7 @@ - + diff --git a/tests/test_resonance_scattering/results_true.dat b/tests/test_resonance_scattering/results_true.dat index caf9941fe..2649c4414 100644 --- a/tests/test_resonance_scattering/results_true.dat +++ b/tests/test_resonance_scattering/results_true.dat @@ -1,2 +1,2 @@ k-combined: -6.712684E-02 1.123945E-03 +6.822440E-02 6.306868E-04 diff --git a/tests/test_resonance_scattering/settings.xml b/tests/test_resonance_scattering/settings.xml index 2ac47de97..7ce4f23ac 100644 --- a/tests/test_resonance_scattering/settings.xml +++ b/tests/test_resonance_scattering/settings.xml @@ -5,8 +5,8 @@ U-238 cxs - 92238.72c - 92238.72c + 92238.71c + 92238.71c 5.0e-6 40.0e-6 From d3f4efde4631e0c1c5dcb5e22d1837f9a96716e9 Mon Sep 17 00:00:00 2001 From: Sterling Harper Date: Tue, 1 Jul 2014 14:14:31 +0200 Subject: [PATCH 41/71] Added particle restart case for fixed_source runs --- src/fixed_source.F90 | 1 - src/global.F90 | 3 +++ src/particle_restart_write.F90 | 7 ++++++- 3 files changed, 9 insertions(+), 2 deletions(-) diff --git a/src/fixed_source.F90 b/src/fixed_source.F90 index 54c0a2697..0aee9bddb 100644 --- a/src/fixed_source.F90 +++ b/src/fixed_source.F90 @@ -11,7 +11,6 @@ module fixed_source use tally, only: synchronize_tallies, setup_active_usertallies use tracking, only: transport - type(Bank), pointer :: source_site => null() !$omp threadprivate(source_site) contains diff --git a/src/global.F90 b/src/global.F90 index 02b99bfc8..159c7065d 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -256,6 +256,9 @@ module global ! Mode to run in (fixed source, eigenvalue, plotting, etc) integer :: run_mode = NONE + ! Fixed source particle bank + type(Bank), pointer :: source_site => null() + ! Restart run logical :: restart_run = .false. integer :: restart_batch diff --git a/src/particle_restart_write.F90 b/src/particle_restart_write.F90 index ba22d19d0..90675d634 100644 --- a/src/particle_restart_write.F90 +++ b/src/particle_restart_write.F90 @@ -42,7 +42,12 @@ contains call pr % file_create(filename) ! Get information about source particle - src => source_bank(current_work) + select case (run_mode) + case (MODE_EIGENVALUE) + src => source_bank(current_work) + case (MODE_FIXEDSOURCE) + src => source_site + end select ! Write data to file call pr % write_data(FILETYPE_PARTICLE_RESTART, 'filetype') From 0bd1394f871777dec10ed8418cf82135a3979575 Mon Sep 17 00:00:00 2001 From: Sterling Harper Date: Tue, 1 Jul 2014 17:33:02 +0200 Subject: [PATCH 42/71] Fixed the fixed_source seed and updated the tests --- src/fixed_source.F90 | 5 +++++ src/particle_restart.F90 | 19 ++++++++++++++----- src/particle_restart_write.F90 | 1 + src/utils/particle_restart.py | 1 + tests/test_fixed_source/results_true.dat | 4 ++-- tests/test_particle_restart/results.py | 4 +++- tests/test_particle_restart/results_true.dat | 10 ++++++---- .../test_particle_restart.py | 6 +++--- 8 files changed, 35 insertions(+), 15 deletions(-) diff --git a/src/fixed_source.F90 b/src/fixed_source.F90 index 0aee9bddb..bb26d671f 100644 --- a/src/fixed_source.F90 +++ b/src/fixed_source.F90 @@ -68,6 +68,11 @@ contains ! grab source particle from bank call sample_source_particle(p) + ! Reset random number seed (it was changed during source sampling and + ! it should be set before transport is called to make it consistent + ! with eigenvalue and particle_restart). + call set_particle_seed(p % id) + ! transport particle call transport(p) diff --git a/src/particle_restart.F90 b/src/particle_restart.F90 index c524170a6..723d16249 100644 --- a/src/particle_restart.F90 +++ b/src/particle_restart.F90 @@ -9,7 +9,7 @@ module particle_restart use output, only: write_message, print_particle use output_interface, only: BinaryOutput use particle_header, only: Particle - use random_lcg, only: set_particle_seed + use random_lcg, only: set_particle_seed, prn use tracking, only: transport implicit none @@ -28,6 +28,7 @@ contains subroutine run_particle_restart() integer(8) :: particle_seed + integer :: previous_run_mode type(Particle) :: p ! Set verbosity high @@ -37,14 +38,20 @@ contains call p % initialize() ! Read in the restart information - call read_particle_restart(p) + call read_particle_restart(p, previous_run_mode) ! Set all tallies to 0 for now (just tracking errors) n_tallies = 0 ! Compute random number seed - particle_seed = ((current_batch - 1)*gen_per_batch + & - current_gen - 1)*n_particles + p % id + select case (previous_run_mode) + case (MODE_EIGENVALUE) + particle_seed = ((current_batch - 1)*gen_per_batch + & + current_gen - 1)*n_particles + p % id + case (MODE_FIXEDSOURCE) + particle_seed = p % id + end select + call set_particle_seed(particle_seed) ! Transport neutron @@ -59,9 +66,10 @@ contains ! READ_PARTICLE_RESTART reads the particle restart file !=============================================================================== - subroutine read_particle_restart(p) + subroutine read_particle_restart(p, previous_run_mode) integer :: int_scalar + integer, intent(inout) :: previous_run_mode type(Particle), intent(inout) :: p ! Write meessage @@ -79,6 +87,7 @@ contains call pr % read_data(gen_per_batch, 'gen_per_batch') call pr % read_data(current_gen, 'current_gen') call pr % read_data(n_particles, 'n_particles') + call pr % read_data(previous_run_mode, 'run_mode') call pr % read_data(p % id, 'id') call pr % read_data(p % wgt, 'weight') call pr % read_data(p % E, 'energy') diff --git a/src/particle_restart_write.F90 b/src/particle_restart_write.F90 index 90675d634..9fcabe922 100644 --- a/src/particle_restart_write.F90 +++ b/src/particle_restart_write.F90 @@ -56,6 +56,7 @@ contains call pr % write_data(gen_per_batch, 'gen_per_batch') call pr % write_data(current_gen, 'current_gen') call pr % write_data(n_particles, 'n_particles') + call pr % write_data(run_mode, 'run_mode') call pr % write_data(p % id, 'id') call pr % write_data(src % wgt, 'weight') call pr % write_data(src % E, 'energy') diff --git a/src/utils/particle_restart.py b/src/utils/particle_restart.py index 92d28910c..87b039e4a 100644 --- a/src/utils/particle_restart.py +++ b/src/utils/particle_restart.py @@ -30,6 +30,7 @@ class Particle(object): self.gen_per_batch = self._get_int(path='gen_per_batch')[0] self.current_gen = self._get_int(path='current_gen')[0] self.n_particles = self._get_long(path='n_particles')[0] + self.run_mode = self._get_int(path='run_mode')[0] # Read particle properties self.id = self._get_long(path='id')[0] diff --git a/tests/test_fixed_source/results_true.dat b/tests/test_fixed_source/results_true.dat index 64dff1821..e25333acf 100644 --- a/tests/test_fixed_source/results_true.dat +++ b/tests/test_fixed_source/results_true.dat @@ -1,3 +1,3 @@ tallies: -4.538492E+02 -2.066738E+04 +4.339791E+02 +1.898784E+04 diff --git a/tests/test_particle_restart/results.py b/tests/test_particle_restart/results.py index 515274f1e..7c1076244 100644 --- a/tests/test_particle_restart/results.py +++ b/tests/test_particle_restart/results.py @@ -10,7 +10,7 @@ import particle_restart as pr if len(sys.argv) > 1: p = pr.Particle(sys.argv[1]) else: - p = pr.Particle('particle_12_192.binary') + p = pr.Particle('particle_12_556.binary') # set up output string outstr = '' @@ -22,6 +22,8 @@ outstr += 'current gen:\n' outstr += "{0:12.6E}\n".format(p.current_gen) outstr += 'particle id:\n' outstr += "{0:12.6E}\n".format(p.id) +outstr += 'run mode:\n' +outstr += "{0:12.6E}\n".format(p.run_mode) outstr += 'particle weight:\n' outstr += "{0:12.6E}\n".format(p.weight) outstr += 'particle energy:\n' diff --git a/tests/test_particle_restart/results_true.dat b/tests/test_particle_restart/results_true.dat index a59e626ce..7139ec845 100644 --- a/tests/test_particle_restart/results_true.dat +++ b/tests/test_particle_restart/results_true.dat @@ -3,12 +3,14 @@ current batch: current gen: 1.000000E+00 particle id: -1.920000E+02 +5.560000E+02 +run mode: +2.000000E+00 particle weight: 1.000000E+00 particle energy: -3.643953E+00 +1.691175E+00 particle xyz: --4.855597E+01 5.269521E+01 3.202196E+01 +-3.806864E+01 6.026401E+01 1.932278E+01 particle uvw: --8.742346E-01 4.493061E-01 -1.839506E-01 +4.129564E-01 -8.535159E-01 3.177696E-01 diff --git a/tests/test_particle_restart/test_particle_restart.py b/tests/test_particle_restart/test_particle_restart.py index 3342c0af1..fdb2b6ba5 100644 --- a/tests/test_particle_restart/test_particle_restart.py +++ b/tests/test_particle_restart/test_particle_restart.py @@ -24,13 +24,13 @@ def test_run(): assert returncode == 0, 'OpenMC did not exit successfully.' def test_created_restart(): - particle = glob.glob(os.path.join(cwd, 'particle_12_192.*')) + particle = glob.glob(os.path.join(cwd, 'particle_12_556.*')) assert len(particle) == 1, 'Either multiple or no particle restart files exist.' assert particle[0].endswith('binary') or \ particle[0].endswith('h5'), 'Particle restart file not a binary or hdf5 file.' def test_results(): - particle = glob.glob(os.path.join(cwd, 'particle_12_192.*')) + particle = glob.glob(os.path.join(cwd, 'particle_12_556.*')) call(['python', 'results.py', particle[0]]) compare = filecmp.cmp('results_test.dat', 'results_true.dat') if not compare: @@ -38,7 +38,7 @@ def test_results(): assert compare, 'Results do not agree.' def test_run_restart(): - particle = glob.glob(os.path.join(cwd, 'particle_12_192.*')) + particle = glob.glob(os.path.join(cwd, 'particle_12_556.*')) proc = Popen([opts.exe, '-r', particle[0], cwd], stderr=STDOUT, stdout=PIPE) print(proc.communicate()[0]) returncode = proc.returncode From 884fcac8465d04609a113a7e25b28c3b9aa39b92 Mon Sep 17 00:00:00 2001 From: Sterling Harper Date: Wed, 16 Jul 2014 20:47:15 +0200 Subject: [PATCH 43/71] Corrected tests for fixed_source particle restarts --- tests/test_particle_restart/results.py | 2 +- tests/test_particle_restart/results_true.dat | 8 ++++---- tests/test_particle_restart/test_particle_restart.py | 6 +++--- 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/tests/test_particle_restart/results.py b/tests/test_particle_restart/results.py index 7c1076244..b8ff2f5f0 100644 --- a/tests/test_particle_restart/results.py +++ b/tests/test_particle_restart/results.py @@ -10,7 +10,7 @@ import particle_restart as pr if len(sys.argv) > 1: p = pr.Particle(sys.argv[1]) else: - p = pr.Particle('particle_12_556.binary') + p = pr.Particle('particle_12_192.binary') # set up output string outstr = '' diff --git a/tests/test_particle_restart/results_true.dat b/tests/test_particle_restart/results_true.dat index 7139ec845..7f7b6912a 100644 --- a/tests/test_particle_restart/results_true.dat +++ b/tests/test_particle_restart/results_true.dat @@ -3,14 +3,14 @@ current batch: current gen: 1.000000E+00 particle id: -5.560000E+02 +1.920000E+02 run mode: 2.000000E+00 particle weight: 1.000000E+00 particle energy: -1.691175E+00 +3.643953E+00 particle xyz: --3.806864E+01 6.026401E+01 1.932278E+01 +-4.855597E+01 5.269521E+01 3.202196E+01 particle uvw: -4.129564E-01 -8.535159E-01 3.177696E-01 +-8.742346E-01 4.493061E-01 -1.839506E-01 diff --git a/tests/test_particle_restart/test_particle_restart.py b/tests/test_particle_restart/test_particle_restart.py index fdb2b6ba5..3342c0af1 100644 --- a/tests/test_particle_restart/test_particle_restart.py +++ b/tests/test_particle_restart/test_particle_restart.py @@ -24,13 +24,13 @@ def test_run(): assert returncode == 0, 'OpenMC did not exit successfully.' def test_created_restart(): - particle = glob.glob(os.path.join(cwd, 'particle_12_556.*')) + particle = glob.glob(os.path.join(cwd, 'particle_12_192.*')) assert len(particle) == 1, 'Either multiple or no particle restart files exist.' assert particle[0].endswith('binary') or \ particle[0].endswith('h5'), 'Particle restart file not a binary or hdf5 file.' def test_results(): - particle = glob.glob(os.path.join(cwd, 'particle_12_556.*')) + particle = glob.glob(os.path.join(cwd, 'particle_12_192.*')) call(['python', 'results.py', particle[0]]) compare = filecmp.cmp('results_test.dat', 'results_true.dat') if not compare: @@ -38,7 +38,7 @@ def test_results(): assert compare, 'Results do not agree.' def test_run_restart(): - particle = glob.glob(os.path.join(cwd, 'particle_12_556.*')) + particle = glob.glob(os.path.join(cwd, 'particle_12_192.*')) proc = Popen([opts.exe, '-r', particle[0], cwd], stderr=STDOUT, stdout=PIPE) print(proc.communicate()[0]) returncode = proc.returncode From f1fc8c7f5e19dc0777706de465cd722e95143f59 Mon Sep 17 00:00:00 2001 From: Sterling Harper Date: Wed, 6 Aug 2014 10:56:52 +0200 Subject: [PATCH 44/71] Use different stream for source sampling This commit makes it easier for eigenvalue and fixed source runs to use the same seeds when sampling sources. --- src/constants.F90 | 8 ++++++++ src/fixed_source.F90 | 7 ------- src/global.F90 | 2 ++ src/particle_restart.F90 | 2 +- src/random_lcg.F90 | 7 ++----- src/source.F90 | 8 +++++++- 6 files changed, 20 insertions(+), 14 deletions(-) diff --git a/src/constants.F90 b/src/constants.F90 index 94edd9d2a..f83f7bd2c 100644 --- a/src/constants.F90 +++ b/src/constants.F90 @@ -348,6 +348,14 @@ module constants K_TRACKLENGTH = 3, & LEAKAGE = 4 + ! ============================================================================ + ! RANDOM NUMBER STREAM CONSTANTS + + integer, parameter :: N_STREAMS = 3 + integer, parameter :: STREAM_TRACKING = 1 + integer, parameter :: STREAM_TALLIES = 2 + integer, parameter :: STREAM_SOURCE = 3 + ! ============================================================================ ! EXTERNAL SOURCE PARAMETERS diff --git a/src/fixed_source.F90 b/src/fixed_source.F90 index bb26d671f..11290db53 100644 --- a/src/fixed_source.F90 +++ b/src/fixed_source.F90 @@ -11,8 +11,6 @@ module fixed_source use tally, only: synchronize_tallies, setup_active_usertallies use tracking, only: transport -!$omp threadprivate(source_site) - contains subroutine run_fixedsource() @@ -68,11 +66,6 @@ contains ! grab source particle from bank call sample_source_particle(p) - ! Reset random number seed (it was changed during source sampling and - ! it should be set before transport is called to make it consistent - ! with eigenvalue and particle_restart). - call set_particle_seed(p % id) - ! transport particle call transport(p) diff --git a/src/global.F90 b/src/global.F90 index 1f4fba2c5..41052afe4 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -258,6 +258,8 @@ module global ! Fixed source particle bank type(Bank), pointer :: source_site => null() +!$omp threadprivate(source_site) + ! Restart run logical :: restart_run = .false. diff --git a/src/particle_restart.F90 b/src/particle_restart.F90 index e1480e141..db2490dd2 100644 --- a/src/particle_restart.F90 +++ b/src/particle_restart.F90 @@ -9,7 +9,7 @@ module particle_restart use output, only: write_message, print_particle use output_interface, only: BinaryOutput use particle_header, only: Particle - use random_lcg, only: set_particle_seed, prn + use random_lcg, only: set_particle_seed use tracking, only: transport implicit none diff --git a/src/random_lcg.F90 b/src/random_lcg.F90 index e3a9885af..a29d1aa9a 100644 --- a/src/random_lcg.F90 +++ b/src/random_lcg.F90 @@ -1,15 +1,12 @@ module random_lcg + use constants + implicit none private save - ! Random number streams - integer, parameter :: N_STREAMS = 2 - integer, parameter :: STREAM_TRACKING = 1 - integer, parameter :: STREAM_TALLIES = 2 - integer(8) :: prn_seed0 ! original seed integer(8) :: prn_seed(N_STREAMS) ! current seed integer(8) :: prn_mult ! multiplication factor, g diff --git a/src/source.F90 b/src/source.F90 index 79bc49fd5..9dcfd0144 100644 --- a/src/source.F90 +++ b/src/source.F90 @@ -10,7 +10,7 @@ module source use output, only: write_message use output_interface, only: BinaryOutput use particle_header, only: Particle - use random_lcg, only: prn, set_particle_seed + use random_lcg, only: prn, set_particle_seed, prn_set_stream use string, only: to_str #ifdef MPI @@ -101,6 +101,9 @@ contains ! Set weight to one by default site % wgt = ONE + ! Set the random number generator to the source stream. + call prn_set_stream(STREAM_SOURCE) + ! Sample position select case (external_source % type_space) case (SRC_SPACE_BOX) @@ -189,6 +192,9 @@ contains call fatal_error() end select + ! Set the random number generator back to the tracking stream. + call prn_set_stream(STREAM_TRACKING) + end subroutine sample_external_source !=============================================================================== From 9ab2b0d8607714e0782e2a8798d021e98a1d6b03 Mon Sep 17 00:00:00 2001 From: Sterling Harper Date: Wed, 6 Aug 2014 15:20:22 +0200 Subject: [PATCH 45/71] Added test for particle restart with fixed source --- src/CMakeLists.txt | 12 ++-- .../geometry.xml | 0 .../materials.xml | 0 .../results.py | 0 .../results_true.dat | 0 .../settings.xml | 0 .../test_part_restart_eigval.py} | 0 tests/test_part_restart_fixed/geometry.xml | 9 +++ tests/test_part_restart_fixed/materials.xml | 9 +++ tests/test_part_restart_fixed/results.py | 38 +++++++++++ .../test_part_restart_fixed/results_true.dat | 16 +++++ tests/test_part_restart_fixed/settings.xml | 15 ++++ .../test_part_restart_fixed.py | 68 +++++++++++++++++++ 13 files changed, 163 insertions(+), 4 deletions(-) rename tests/{test_particle_restart => test_part_restart_eigval}/geometry.xml (100%) rename tests/{test_particle_restart => test_part_restart_eigval}/materials.xml (100%) rename tests/{test_particle_restart => test_part_restart_eigval}/results.py (100%) rename tests/{test_particle_restart => test_part_restart_eigval}/results_true.dat (100%) rename tests/{test_particle_restart => test_part_restart_eigval}/settings.xml (100%) rename tests/{test_particle_restart/test_particle_restart.py => test_part_restart_eigval/test_part_restart_eigval.py} (100%) create mode 100644 tests/test_part_restart_fixed/geometry.xml create mode 100644 tests/test_part_restart_fixed/materials.xml create mode 100644 tests/test_part_restart_fixed/results.py create mode 100644 tests/test_part_restart_fixed/results_true.dat create mode 100644 tests/test_part_restart_fixed/settings.xml create mode 100644 tests/test_part_restart_fixed/test_part_restart_fixed.py diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index ee5f882b7..9ce433731 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -345,8 +345,10 @@ foreach(test ${TESTS}) set(RESTART_FILE statepoint.7.h5) elseif(${test} MATCHES "test_sourcepoint_restart") set(RESTART_FILE statepoint.7.h5 source.7.h5) - elseif(${test} MATCHES "test_particle_restart") - set(RESTART_FILE particle_12_192.h5) + elseif(${test} MATCHES "test_part_restart_eigval") + set(RESTART_FILE particle_12_842.h5) + elseif(${test} MATCHES "test_part_restart_fixed") + set(RESTART_FILE particle_7_6144.h5) else(${test} MATCHES "test_statepoint_restart") message(FATAL_ERROR "Restart test ${test} not recognized") endif(${test} MATCHES "test_statepoint_restart") @@ -358,8 +360,10 @@ foreach(test ${TESTS}) set(RESTART_FILE statepoint.7.binary) elseif(${test} MATCHES "test_sourcepoint_restart") set(RESTART_FILE statepoint.7.binary source.7.binary) - elseif(${test} MATCHES "test_particle_restart") - set(RESTART_FILE particle_12_192.binary) + elseif(${test} MATCHES "test_part_restart_eigval") + set(RESTART_FILE particle_12_842.binary) + elseif(${test} MATCHES "test_part_restart_fixed") + set(RESTART_FILE particle_7_6144.binary) else(${test} MATCHES "test_statepoint_restart") message(FATAL_ERROR "Restart test ${test} not recognized") endif(${test} MATCHES "test_statepoint_restart") diff --git a/tests/test_particle_restart/geometry.xml b/tests/test_part_restart_eigval/geometry.xml similarity index 100% rename from tests/test_particle_restart/geometry.xml rename to tests/test_part_restart_eigval/geometry.xml diff --git a/tests/test_particle_restart/materials.xml b/tests/test_part_restart_eigval/materials.xml similarity index 100% rename from tests/test_particle_restart/materials.xml rename to tests/test_part_restart_eigval/materials.xml diff --git a/tests/test_particle_restart/results.py b/tests/test_part_restart_eigval/results.py similarity index 100% rename from tests/test_particle_restart/results.py rename to tests/test_part_restart_eigval/results.py diff --git a/tests/test_particle_restart/results_true.dat b/tests/test_part_restart_eigval/results_true.dat similarity index 100% rename from tests/test_particle_restart/results_true.dat rename to tests/test_part_restart_eigval/results_true.dat diff --git a/tests/test_particle_restart/settings.xml b/tests/test_part_restart_eigval/settings.xml similarity index 100% rename from tests/test_particle_restart/settings.xml rename to tests/test_part_restart_eigval/settings.xml diff --git a/tests/test_particle_restart/test_particle_restart.py b/tests/test_part_restart_eigval/test_part_restart_eigval.py similarity index 100% rename from tests/test_particle_restart/test_particle_restart.py rename to tests/test_part_restart_eigval/test_part_restart_eigval.py diff --git a/tests/test_part_restart_fixed/geometry.xml b/tests/test_part_restart_fixed/geometry.xml new file mode 100644 index 000000000..52fea4df6 --- /dev/null +++ b/tests/test_part_restart_fixed/geometry.xml @@ -0,0 +1,9 @@ + + + + + + + + + diff --git a/tests/test_part_restart_fixed/materials.xml b/tests/test_part_restart_fixed/materials.xml new file mode 100644 index 000000000..deddaef97 --- /dev/null +++ b/tests/test_part_restart_fixed/materials.xml @@ -0,0 +1,9 @@ + + + + + + + + + diff --git a/tests/test_part_restart_fixed/results.py b/tests/test_part_restart_fixed/results.py new file mode 100644 index 000000000..e84cb88cf --- /dev/null +++ b/tests/test_part_restart_fixed/results.py @@ -0,0 +1,38 @@ +#!/usr/bin/env python + +import sys + +# import particle restart +sys.path.append('../../src/utils') +import particle_restart as pr + +# read in particle restart file +if len(sys.argv) > 1: + p = pr.Particle(sys.argv[1]) +else: + p = pr.Particle('particle_7_6144.binary') + +# set up output string +outstr = '' + +# write out properties +outstr += 'current batch:\n' +outstr += "{0:12.6E}\n".format(p.current_batch) +outstr += 'current gen:\n' +outstr += "{0:12.6E}\n".format(p.current_gen) +outstr += 'particle id:\n' +outstr += "{0:12.6E}\n".format(p.id) +outstr += 'run mode:\n' +outstr += "{0:12.6E}\n".format(p.run_mode) +outstr += 'particle weight:\n' +outstr += "{0:12.6E}\n".format(p.weight) +outstr += 'particle energy:\n' +outstr += "{0:12.6E}\n".format(p.energy) +outstr += 'particle xyz:\n' +outstr += "{0:12.6E} {1:12.6E} {2:12.6E}\n".format(p.xyz[0],p.xyz[1],p.xyz[2]) +outstr += 'particle uvw:\n' +outstr += "{0:12.6E} {1:12.6E} {2:12.6E}\n".format(p.uvw[0],p.uvw[1],p.uvw[2]) + +# write results to file +with open('results_test.dat','w') as fh: + fh.write(outstr) diff --git a/tests/test_part_restart_fixed/results_true.dat b/tests/test_part_restart_fixed/results_true.dat new file mode 100644 index 000000000..ffe7d2cae --- /dev/null +++ b/tests/test_part_restart_fixed/results_true.dat @@ -0,0 +1,16 @@ +current batch: +7.000000E+00 +current gen: +0.000000E+00 +particle id: +6.144000E+03 +run mode: +1.000000E+00 +particle weight: +1.000000E+00 +particle energy: +5.749729E+00 +particle xyz: +8.754675E+00 2.551620E+00 4.394350E-01 +particle uvw: +-5.971721E-01 -4.845709E-01 6.391999E-01 diff --git a/tests/test_part_restart_fixed/settings.xml b/tests/test_part_restart_fixed/settings.xml new file mode 100644 index 000000000..1d8193f8f --- /dev/null +++ b/tests/test_part_restart_fixed/settings.xml @@ -0,0 +1,15 @@ + + + + + 12 + 1000 + + + + + -10 -10 -5 10 10 5 + + + + diff --git a/tests/test_part_restart_fixed/test_part_restart_fixed.py b/tests/test_part_restart_fixed/test_part_restart_fixed.py new file mode 100644 index 000000000..11ee1fad0 --- /dev/null +++ b/tests/test_part_restart_fixed/test_part_restart_fixed.py @@ -0,0 +1,68 @@ +#!/usr/bin/env python + +import os +from subprocess import Popen, STDOUT, PIPE, call +import filecmp +import glob +from optparse import OptionParser + +parser = OptionParser() +parser.add_option('--mpi_exec', dest='mpi_exec', default='') +parser.add_option('--mpi_np', dest='mpi_np', default='3') +parser.add_option('--exe', dest='exe') +(opts, args) = parser.parse_args() +cwd = os.getcwd() + +def test_run(): + if opts.mpi_exec != '': + proc = Popen([opts.mpi_exec, '-np', opts.mpi_np, opts.exe, cwd], + stderr=STDOUT, stdout=PIPE) + else: + proc = Popen([opts.exe, cwd], stderr=STDOUT, stdout=PIPE) + print(proc.communicate()[0]) + returncode = proc.returncode + assert returncode == 0, 'OpenMC did not exit successfully.' + +def test_created_restart(): + particle = glob.glob(os.path.join(cwd, 'particle_7_6144.*')) + assert len(particle) == 1, 'Either multiple or no particle restart files exist.' + assert particle[0].endswith('binary') or \ + particle[0].endswith('h5'), 'Particle restart file not a binary or hdf5 file.' + +def test_results(): + particle = glob.glob(os.path.join(cwd, 'particle_7_6144.*')) + call(['python', 'results.py', particle[0]]) + compare = filecmp.cmp('results_test.dat', 'results_true.dat') + if not compare: + os.rename('results_test.dat', 'results_error.dat') + assert compare, 'Results do not agree.' + +def test_run_restart(): + particle = glob.glob(os.path.join(cwd, 'particle_7_6144.*')) + proc = Popen([opts.exe, '-r', particle[0], cwd], stderr=STDOUT, stdout=PIPE) + print(proc.communicate()[0]) + returncode = proc.returncode + assert returncode == 0, 'Particle restart not successful.' + +def teardown(): + output = glob.glob(os.path.join(cwd, 'statepoint.*')) + \ + glob.glob(os.path.join(cwd, 'particle_*')) + \ + [os.path.join(cwd, 'results_test.dat')] + for f in output: + if os.path.exists(f): + os.remove(f) + +if __name__ == '__main__': + + # test for openmc executable + if opts.exe is None: + raise Exception('Must specify OpenMC executable from command line with --exe.') + + # run tests + try: + test_run() + test_created_restart() + test_results() + test_run_restart() + finally: + teardown() From 592944fa7a653953ef70c096ba375872df80dc6f Mon Sep 17 00:00:00 2001 From: Sterling Harper Date: Thu, 7 Aug 2014 15:04:17 +0200 Subject: [PATCH 46/71] Updated CMFD tests for restart_fixed --- tests/test_cmfd_feed/results_true.dat | 502 ++++++++++++------------ tests/test_cmfd_jfnk/results_true.dat | 470 +++++++++++----------- tests/test_cmfd_nofeed/results_true.dat | 500 +++++++++++------------ 3 files changed, 736 insertions(+), 736 deletions(-) diff --git a/tests/test_cmfd_feed/results_true.dat b/tests/test_cmfd_feed/results_true.dat index 4766a9e1d..95dec91dd 100644 --- a/tests/test_cmfd_feed/results_true.dat +++ b/tests/test_cmfd_feed/results_true.dat @@ -1,128 +1,128 @@ k-combined: -1.166352E+00 1.167615E-02 +1.177396E+00 4.883437E-03 tally 1: -1.181633E+01 -1.411075E+01 -2.225993E+01 -4.989263E+01 -3.022366E+01 -9.163058E+01 -3.521719E+01 -1.243119E+02 -3.683278E+01 -1.359014E+02 -3.644881E+01 -1.330874E+02 -3.368020E+01 -1.137856E+02 -2.800504E+01 -7.862785E+01 -2.099989E+01 -4.427213E+01 -1.109715E+01 -1.242693E+01 +1.107335E+01 +1.235221E+01 +2.002676E+01 +4.017045E+01 +2.844184E+01 +8.111731E+01 +3.428492E+01 +1.177848E+02 +3.735839E+01 +1.397523E+02 +3.894180E+01 +1.517824E+02 +3.528006E+01 +1.246309E+02 +2.863448E+01 +8.222321E+01 +2.125384E+01 +4.535192E+01 +1.112124E+01 +1.241089E+01 tally 2: -2.375435E+01 -2.844812E+01 -1.663749E+01 -1.396549E+01 -2.263679E+00 -2.636946E-01 -4.382531E+01 -9.669964E+01 -3.095313E+01 -4.829350E+01 -4.053211E+00 -8.354098E-01 -5.911795E+01 -1.754446E+02 -4.206165E+01 -8.884145E+01 -5.555905E+00 -1.564759E+00 -6.868764E+01 -2.367084E+02 -4.888499E+01 -1.199267E+02 -6.294307E+00 -2.009790E+00 -7.235623E+01 -2.628007E+02 -5.139839E+01 -1.326712E+02 -6.686118E+00 -2.268764E+00 -7.135408E+01 -2.557589E+02 -5.083886E+01 -1.298291E+02 -6.771083E+00 -2.317293E+00 -6.696601E+01 -2.250860E+02 -4.748258E+01 -1.132403E+02 -6.327041E+00 -2.026095E+00 -5.564372E+01 -1.553574E+02 -3.953729E+01 -7.844444E+01 -5.289683E+00 -1.415775E+00 -4.092756E+01 -8.408073E+01 -2.889867E+01 -4.193356E+01 -3.727944E+00 -7.053359E-01 -2.263358E+01 -2.604194E+01 -1.584561E+01 -1.273998E+01 -2.024017E+00 -2.141218E-01 +2.243113E+01 +2.535057E+01 +1.557550E+01 +1.222813E+01 +2.164704E+00 +2.389690E-01 +4.049814E+01 +8.218116E+01 +2.854669E+01 +4.085264E+01 +3.934452E+00 +7.833208E-01 +5.706024E+01 +1.633739E+02 +4.049737E+01 +8.234850E+01 +5.231368E+00 +1.386110E+00 +6.798682E+01 +2.320807E+02 +4.819178E+01 +1.166820E+02 +6.247056E+00 +1.968990E+00 +7.449317E+01 +2.782374E+02 +5.315156E+01 +1.417287E+02 +6.667584E+00 +2.250879E+00 +7.530107E+01 +2.849330E+02 +5.378916E+01 +1.454619E+02 +7.071012E+00 +2.522919E+00 +6.820303E+01 +2.335083E+02 +4.850330E+01 +1.181013E+02 +6.241747E+00 +1.973368E+00 +5.831373E+01 +1.704779E+02 +4.149124E+01 +8.633656E+01 +5.385636E+00 +1.468642E+00 +4.184350E+01 +8.792430E+01 +2.971699E+01 +4.435896E+01 +3.784806E+00 +7.343249E-01 +2.202673E+01 +2.444732E+01 +1.531988E+01 +1.183160E+01 +2.073873E+00 +2.272561E-01 tally 3: -1.602499E+01 -1.295630E+01 -1.060542E+00 -5.920587E-02 -2.980673E+01 -4.480492E+01 -1.936250E+00 -1.905077E-01 -4.051926E+01 -8.246657E+01 -2.606639E+00 -3.437220E-01 -4.705779E+01 -1.111431E+02 -3.028454E+00 -4.619883E-01 -4.957304E+01 -1.234274E+02 -3.176475E+00 -5.108616E-01 -4.897053E+01 -1.204739E+02 -3.080782E+00 -4.792314E-01 -4.569001E+01 -1.048762E+02 -2.913485E+00 -4.283033E-01 -3.800244E+01 -7.248583E+01 -2.465881E+00 -3.073302E-01 -2.784859E+01 -3.895822E+01 -1.770793E+00 -1.579009E-01 -1.528645E+01 -1.186641E+01 -1.015624E+00 -5.285299E-02 +1.500439E+01 +1.135466E+01 +9.942586E-01 +5.051831E-02 +2.744453E+01 +3.776958E+01 +1.781992E+00 +1.612021E-01 +3.901013E+01 +7.642401E+01 +2.472924E+00 +3.077607E-01 +4.642527E+01 +1.082730E+02 +2.924369E+00 +4.335819E-01 +5.109083E+01 +1.309660E+02 +3.325865E+00 +5.592642E-01 +5.182512E+01 +1.350762E+02 +3.259912E+00 +5.350517E-01 +4.672480E+01 +1.095974E+02 +3.097309E+00 +4.854729E-01 +3.997405E+01 +8.014326E+01 +2.589176E+00 +3.374615E-01 +2.861624E+01 +4.114210E+01 +1.806237E+00 +1.656944E-01 +1.474531E+01 +1.096355E+01 +9.807860E-01 +4.934364E-02 tally 4: 0.000000E+00 0.000000E+00 @@ -160,8 +160,8 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.198289E+00 -5.148488E-01 +3.050887E+00 +4.698799E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -208,10 +208,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.696337E+00 -1.628487E+00 -2.860206E+00 -4.137254E-01 +5.388951E+00 +1.456464E+00 +2.664528E+00 +3.577345E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -256,10 +256,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.588948E+00 -2.895325E+00 -5.292314E+00 -1.413583E+00 +7.165280E+00 +2.573230E+00 +4.930263E+00 +1.218988E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -304,10 +304,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.876155E+00 -3.953353E+00 -7.255925E+00 -2.639713E+00 +8.550278E+00 +3.668687E+00 +6.985934E+00 +2.450395E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -352,10 +352,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.354049E+00 -4.393658E+00 -8.482819E+00 -3.610891E+00 +9.236725E+00 +4.281659E+00 +8.429932E+00 +3.565265E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -400,10 +400,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.943279E+00 -4.014844E+00 -8.979641E+00 -4.049912E+00 +9.396613E+00 +4.431004E+00 +9.307625E+00 +4.351276E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -448,10 +448,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.300834E+00 -3.459191E+00 -9.090369E+00 -4.158129E+00 +8.721885E+00 +3.821463E+00 +9.438995E+00 +4.479948E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -496,10 +496,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -6.804280E+00 -2.322582E+00 -8.354155E+00 -3.514646E+00 +7.096946E+00 +2.525113E+00 +8.605114E+00 +3.710134E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -544,10 +544,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.046905E+00 -1.278109E+00 -7.174660E+00 -2.586803E+00 +5.222832E+00 +1.373166E+00 +7.480684E+00 +2.804650E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -592,10 +592,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.662185E+00 -3.600983E-01 -5.306922E+00 -1.415937E+00 +2.726690E+00 +3.773397E-01 +5.470375E+00 +1.504111E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -642,8 +642,8 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.042882E+00 -4.659100E-01 +3.026290E+00 +4.597502E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -662,114 +662,114 @@ k cmfd 0.000000E+00 0.000000E+00 0.000000E+00 -1.155207E+00 -1.161934E+00 -1.162573E+00 -1.155825E+00 -1.156010E+00 -1.155352E+00 -1.149838E+00 -1.160768E+00 -1.160453E+00 -1.169217E+00 -1.162716E+00 -1.161432E+00 -1.163968E+00 -1.165559E+00 -1.164094E+00 -1.159570E+00 +1.150583E+00 +1.159578E+00 +1.162798E+00 +1.171003E+00 +1.162732E+00 +1.165591E+00 +1.166032E+00 +1.165387E+00 +1.165451E+00 +1.170726E+00 +1.170820E+00 +1.167945E+00 +1.166050E+00 +1.165757E+00 +1.167631E+00 +1.168366E+00 cmfd entropy 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -3.220491E+00 -3.222825E+00 -3.218323E+00 -3.219037E+00 -3.218088E+00 -3.218982E+00 -3.223440E+00 -3.219003E+00 -3.219661E+00 -3.222534E+00 -3.226366E+00 -3.225935E+00 -3.225693E+00 -3.225236E+00 -3.226171E+00 -3.227775E+00 +3.215201E+00 +3.212850E+00 +3.214094E+00 +3.208054E+00 +3.212891E+00 +3.213349E+00 +3.208290E+00 +3.206895E+00 +3.208786E+00 +3.209630E+00 +3.212321E+00 +3.211750E+00 +3.212453E+00 +3.213370E+00 +3.211791E+00 +3.212685E+00 cmfd balance 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -7.152541E-03 -7.231826E-03 -5.207222E-03 -4.847674E-03 -4.190622E-03 -3.646931E-03 -3.246272E-03 -4.268558E-03 -3.666841E-03 -3.201934E-03 -2.607402E-03 -2.522363E-03 -2.503931E-03 -2.357463E-03 -2.164466E-03 -1.815207E-03 +6.348026E-03 +5.102747E-03 +4.043947E-03 +3.952742E-03 +2.533934E-03 +2.215030E-03 +2.945032E-03 +2.597862E-03 +2.300873E-03 +1.991974E-03 +1.679430E-03 +1.636923E-03 +1.581336E-03 +1.431472E-03 +1.419168E-03 +1.256242E-03 cmfd dominance ratio 0.000E+00 0.000E+00 0.000E+00 0.000E+00 - 5.433E-01 - 5.463E-01 - 5.421E-01 - 5.439E-01 - 5.435E-01 - 5.456E-01 - 5.482E-01 - 5.458E-01 - 5.458E-01 - 5.462E-01 - 5.494E-01 - 5.486E-01 - 5.492E-01 - 5.482E-01 - 5.482E-01 - 5.492E-01 + 5.524E-01 + 5.476E-01 + 5.474E-01 + 5.419E-01 + 5.443E-01 + 5.448E-01 + 5.408E-01 + 5.391E-01 + 5.400E-01 + 5.396E-01 + 5.408E-01 + 5.398E-01 + 5.398E-01 + 5.399E-01 + 5.388E-01 + 5.389E-01 cmfd openmc source comparison 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.520219E-02 -1.051769E-02 -9.811647E-03 -8.544887E-03 -7.860220E-03 -6.949328E-03 -5.032373E-03 -5.022939E-03 -4.521643E-03 -4.306799E-03 -4.227082E-03 -4.166664E-03 -4.553703E-03 -3.834049E-03 -3.649749E-03 -3.258051E-03 +8.388554E-03 +7.868057E-03 +6.387209E-03 +6.979018E-03 +5.634468E-03 +5.579466E-03 +5.647779E-03 +5.289856E-03 +4.550547E-03 +4.373716E-03 +4.042350E-03 +3.813510E-03 +3.749151E-03 +3.358126E-03 +3.562360E-03 +3.904942E-03 cmfd source -4.575620E-02 -8.436685E-02 -1.142434E-01 -1.327994E-01 -1.388492E-01 -1.341762E-01 -1.258878E-01 -1.060199E-01 -7.531612E-02 -4.258493E-02 +4.142294E-02 +7.484382E-02 +1.050784E-01 +1.256771E-01 +1.444717E-01 +1.420230E-01 +1.350735E-01 +1.118744E-01 +7.755343E-02 +4.198177E-02 diff --git a/tests/test_cmfd_jfnk/results_true.dat b/tests/test_cmfd_jfnk/results_true.dat index cabaabd34..dd9c727d3 100644 --- a/tests/test_cmfd_jfnk/results_true.dat +++ b/tests/test_cmfd_jfnk/results_true.dat @@ -1,128 +1,128 @@ k-combined: -1.166352E+00 1.167615E-02 +1.177396E+00 4.883437E-03 tally 1: -1.181633E+01 -1.411075E+01 -2.225993E+01 -4.989263E+01 -3.022366E+01 -9.163058E+01 -3.521719E+01 -1.243119E+02 -3.683278E+01 -1.359014E+02 -3.644881E+01 -1.330874E+02 -3.368020E+01 -1.137856E+02 -2.800504E+01 -7.862785E+01 -2.099989E+01 -4.427213E+01 -1.109715E+01 -1.242693E+01 +1.107335E+01 +1.235221E+01 +2.002676E+01 +4.017045E+01 +2.844184E+01 +8.111731E+01 +3.428492E+01 +1.177848E+02 +3.735839E+01 +1.397523E+02 +3.894180E+01 +1.517824E+02 +3.528006E+01 +1.246309E+02 +2.863448E+01 +8.222321E+01 +2.125384E+01 +4.535192E+01 +1.112124E+01 +1.241089E+01 tally 2: -2.375435E+01 -2.844812E+01 -1.663749E+01 -1.396549E+01 -2.263679E+00 -2.636946E-01 -4.382531E+01 -9.669964E+01 -3.095313E+01 -4.829350E+01 -4.053211E+00 -8.354098E-01 -5.911795E+01 -1.754446E+02 -4.206165E+01 -8.884145E+01 -5.555905E+00 -1.564759E+00 -6.868764E+01 -2.367084E+02 -4.888499E+01 -1.199267E+02 -6.294307E+00 -2.009790E+00 -7.235623E+01 -2.628007E+02 -5.139839E+01 -1.326712E+02 -6.686118E+00 -2.268764E+00 -7.135408E+01 -2.557589E+02 -5.083886E+01 -1.298291E+02 -6.771083E+00 -2.317293E+00 -6.696601E+01 -2.250860E+02 -4.748258E+01 -1.132403E+02 -6.327041E+00 -2.026095E+00 -5.564372E+01 -1.553574E+02 -3.953729E+01 -7.844444E+01 -5.289683E+00 -1.415775E+00 -4.092756E+01 -8.408073E+01 -2.889867E+01 -4.193356E+01 -3.727944E+00 -7.053359E-01 -2.263358E+01 -2.604194E+01 -1.584561E+01 -1.273998E+01 -2.024017E+00 -2.141218E-01 +2.243113E+01 +2.535057E+01 +1.557550E+01 +1.222813E+01 +2.164704E+00 +2.389690E-01 +4.049814E+01 +8.218116E+01 +2.854669E+01 +4.085264E+01 +3.934452E+00 +7.833208E-01 +5.706024E+01 +1.633739E+02 +4.049737E+01 +8.234850E+01 +5.231368E+00 +1.386110E+00 +6.798682E+01 +2.320807E+02 +4.819178E+01 +1.166820E+02 +6.247056E+00 +1.968990E+00 +7.449317E+01 +2.782374E+02 +5.315156E+01 +1.417287E+02 +6.667584E+00 +2.250879E+00 +7.530107E+01 +2.849330E+02 +5.378916E+01 +1.454619E+02 +7.071012E+00 +2.522919E+00 +6.820303E+01 +2.335083E+02 +4.850330E+01 +1.181013E+02 +6.241747E+00 +1.973368E+00 +5.831373E+01 +1.704779E+02 +4.149124E+01 +8.633656E+01 +5.385636E+00 +1.468642E+00 +4.184350E+01 +8.792430E+01 +2.971699E+01 +4.435896E+01 +3.784806E+00 +7.343249E-01 +2.202673E+01 +2.444732E+01 +1.531988E+01 +1.183160E+01 +2.073873E+00 +2.272561E-01 tally 3: -1.602499E+01 -1.295630E+01 -1.060542E+00 -5.920587E-02 -2.980673E+01 -4.480492E+01 -1.936250E+00 -1.905077E-01 -4.051926E+01 -8.246657E+01 -2.606639E+00 -3.437220E-01 -4.705779E+01 -1.111431E+02 -3.028454E+00 -4.619883E-01 -4.957304E+01 -1.234274E+02 -3.176475E+00 -5.108616E-01 -4.897053E+01 -1.204739E+02 -3.080782E+00 -4.792314E-01 -4.569001E+01 -1.048762E+02 -2.913485E+00 -4.283033E-01 -3.800244E+01 -7.248583E+01 -2.465881E+00 -3.073302E-01 -2.784859E+01 -3.895822E+01 -1.770793E+00 -1.579009E-01 -1.528645E+01 -1.186641E+01 -1.015624E+00 -5.285299E-02 +1.500439E+01 +1.135466E+01 +9.942586E-01 +5.051831E-02 +2.744453E+01 +3.776958E+01 +1.781992E+00 +1.612021E-01 +3.901013E+01 +7.642401E+01 +2.472924E+00 +3.077607E-01 +4.642527E+01 +1.082730E+02 +2.924369E+00 +4.335819E-01 +5.109083E+01 +1.309660E+02 +3.325865E+00 +5.592642E-01 +5.182512E+01 +1.350762E+02 +3.259912E+00 +5.350517E-01 +4.672480E+01 +1.095974E+02 +3.097309E+00 +4.854729E-01 +3.997405E+01 +8.014326E+01 +2.589176E+00 +3.374615E-01 +2.861624E+01 +4.114210E+01 +1.806237E+00 +1.656944E-01 +1.474531E+01 +1.096355E+01 +9.807860E-01 +4.934364E-02 tally 4: 0.000000E+00 0.000000E+00 @@ -160,8 +160,8 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.198289E+00 -5.148488E-01 +3.050887E+00 +4.698799E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -208,10 +208,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.696337E+00 -1.628487E+00 -2.860206E+00 -4.137254E-01 +5.388951E+00 +1.456464E+00 +2.664528E+00 +3.577345E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -256,10 +256,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.588948E+00 -2.895325E+00 -5.292314E+00 -1.413583E+00 +7.165280E+00 +2.573230E+00 +4.930263E+00 +1.218988E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -304,10 +304,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.876155E+00 -3.953353E+00 -7.255925E+00 -2.639713E+00 +8.550278E+00 +3.668687E+00 +6.985934E+00 +2.450395E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -352,10 +352,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.354049E+00 -4.393658E+00 -8.482819E+00 -3.610891E+00 +9.236725E+00 +4.281659E+00 +8.429932E+00 +3.565264E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -400,10 +400,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.943279E+00 -4.014844E+00 -8.979641E+00 -4.049912E+00 +9.396613E+00 +4.431004E+00 +9.307625E+00 +4.351276E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -448,10 +448,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.300834E+00 -3.459191E+00 -9.090369E+00 -4.158129E+00 +8.721885E+00 +3.821463E+00 +9.438995E+00 +4.479948E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -496,10 +496,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -6.804280E+00 -2.322582E+00 -8.354155E+00 -3.514646E+00 +7.096946E+00 +2.525113E+00 +8.605114E+00 +3.710134E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -544,10 +544,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.046905E+00 -1.278109E+00 -7.174660E+00 -2.586803E+00 +5.222832E+00 +1.373166E+00 +7.480684E+00 +2.804650E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -592,10 +592,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.662185E+00 -3.600983E-01 -5.306922E+00 -1.415937E+00 +2.726690E+00 +3.773397E-01 +5.470375E+00 +1.504111E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -642,8 +642,8 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.042882E+00 -4.659100E-01 +3.026290E+00 +4.597502E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -662,64 +662,64 @@ k cmfd 0.000000E+00 0.000000E+00 0.000000E+00 -1.155207E+00 -1.161934E+00 -1.162573E+00 -1.155825E+00 -1.156010E+00 -1.155352E+00 -1.149838E+00 -1.160768E+00 -1.160453E+00 -1.169217E+00 -1.162716E+00 -1.161432E+00 -1.163968E+00 -1.165559E+00 -1.164094E+00 -1.159570E+00 +1.150583E+00 +1.159578E+00 +1.162798E+00 +1.171003E+00 +1.162732E+00 +1.165591E+00 +1.166032E+00 +1.165387E+00 +1.165451E+00 +1.170726E+00 +1.170820E+00 +1.167945E+00 +1.166050E+00 +1.165757E+00 +1.167631E+00 +1.168366E+00 cmfd entropy 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -3.220491E+00 -3.222825E+00 -3.218323E+00 -3.219037E+00 -3.218088E+00 -3.218982E+00 -3.223440E+00 -3.219003E+00 -3.219661E+00 -3.222534E+00 -3.226366E+00 -3.225935E+00 -3.225693E+00 -3.225236E+00 -3.226171E+00 -3.227775E+00 +3.215201E+00 +3.212850E+00 +3.214094E+00 +3.208054E+00 +3.212891E+00 +3.213349E+00 +3.208290E+00 +3.206895E+00 +3.208786E+00 +3.209630E+00 +3.212321E+00 +3.211750E+00 +3.212453E+00 +3.213370E+00 +3.211791E+00 +3.212685E+00 cmfd balance 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -7.152541E-03 -7.231826E-03 -5.207222E-03 -4.847674E-03 -4.190622E-03 -3.646931E-03 -3.246272E-03 -4.268558E-03 -3.666841E-03 -3.201934E-03 -2.607402E-03 -2.522363E-03 -2.503931E-03 -2.357463E-03 -2.164466E-03 -1.815206E-03 +6.348026E-03 +5.102747E-03 +4.043947E-03 +3.952742E-03 +2.533934E-03 +2.215030E-03 +2.945032E-03 +2.597862E-03 +2.300873E-03 +1.991974E-03 +1.679430E-03 +1.636923E-03 +1.581336E-03 +1.431472E-03 +1.419168E-03 +1.256242E-03 cmfd dominance ratio 0.000E+00 0.000E+00 @@ -746,30 +746,30 @@ cmfd openmc source comparison 0.000000E+00 0.000000E+00 0.000000E+00 -1.520220E-02 -1.051769E-02 -9.811648E-03 -8.544888E-03 -7.860220E-03 -6.949329E-03 -5.032373E-03 -5.022939E-03 -4.521643E-03 -4.306800E-03 -4.227084E-03 -4.166665E-03 -4.553705E-03 -3.834051E-03 -3.649750E-03 -3.258053E-03 +8.388554E-03 +7.868057E-03 +6.387210E-03 +6.979018E-03 +5.634468E-03 +5.579467E-03 +5.647780E-03 +5.289856E-03 +4.550548E-03 +4.373716E-03 +4.042349E-03 +3.813510E-03 +3.749150E-03 +3.358125E-03 +3.562360E-03 +3.904943E-03 cmfd source -4.575620E-02 -8.436685E-02 -1.142434E-01 -1.327994E-01 -1.388492E-01 -1.341762E-01 -1.258878E-01 -1.060199E-01 -7.531612E-02 -4.258493E-02 +4.142294E-02 +7.484381E-02 +1.050784E-01 +1.256771E-01 +1.444717E-01 +1.420230E-01 +1.350735E-01 +1.118744E-01 +7.755343E-02 +4.198177E-02 diff --git a/tests/test_cmfd_nofeed/results_true.dat b/tests/test_cmfd_nofeed/results_true.dat index 426bdb7cd..761a4749d 100644 --- a/tests/test_cmfd_nofeed/results_true.dat +++ b/tests/test_cmfd_nofeed/results_true.dat @@ -1,128 +1,128 @@ k-combined: -1.172791E+00 6.252959E-03 +1.170519E+00 8.422959E-03 tally 1: -1.163448E+01 -1.363980E+01 -2.145286E+01 -4.616529E+01 -2.888253E+01 -8.376909E+01 -3.373143E+01 -1.141757E+02 -3.746579E+01 -1.406721E+02 -3.777515E+01 -1.428729E+02 -3.386238E+01 -1.147938E+02 -2.897188E+01 -8.420449E+01 -2.136315E+01 -4.582748E+01 -1.108879E+01 -1.236048E+01 +1.078122E+01 +1.170828E+01 +1.999878E+01 +4.018561E+01 +2.812898E+01 +7.936860E+01 +3.362276E+01 +1.133841E+02 +3.714459E+01 +1.382628E+02 +3.828125E+01 +1.470408E+02 +3.599263E+01 +1.299451E+02 +3.090749E+01 +9.596105E+01 +2.144103E+01 +4.630323E+01 +1.143002E+01 +1.314355E+01 tally 2: -2.372805E+01 -2.837972E+01 -1.658800E+01 -1.388151E+01 -2.247323E+00 -2.582582E-01 -4.299776E+01 -9.287131E+01 -3.043200E+01 -4.657631E+01 -3.934057E+00 -7.973541E-01 -5.684445E+01 -1.623153E+02 -4.034800E+01 -8.179073E+01 -5.379322E+00 -1.465670E+00 -6.606709E+01 -2.191486E+02 -4.692300E+01 -1.106126E+02 -5.750728E+00 -1.674662E+00 -7.255562E+01 -2.645381E+02 -5.158400E+01 -1.337742E+02 -6.636809E+00 -2.234026E+00 -7.201624E+01 -2.607904E+02 -5.120900E+01 -1.318401E+02 -6.679637E+00 -2.260160E+00 -6.713101E+01 -2.261599E+02 -4.758700E+01 -1.136620E+02 -6.543521E+00 -2.167610E+00 -5.662017E+01 -1.608249E+02 -4.020700E+01 -8.115173E+01 -5.470801E+00 -1.508646E+00 -4.250475E+01 -9.067511E+01 -3.008800E+01 -4.543510E+01 -3.893346E+00 -7.757374E-01 -2.346776E+01 -2.789085E+01 -1.631500E+01 -1.346917E+01 -2.248911E+00 -2.635335E-01 +2.247115E+01 +2.548076E+01 +1.574700E+01 +1.251937E+01 +2.119907E+00 +2.284737E-01 +4.160187E+01 +8.733627E+01 +2.945600E+01 +4.383448E+01 +4.027136E+00 +8.279807E-01 +5.722117E+01 +1.643758E+02 +4.057100E+01 +8.267151E+01 +5.388803E+00 +1.465180E+00 +6.769175E+01 +2.300722E+02 +4.800300E+01 +1.157663E+02 +6.213554E+00 +1.946061E+00 +7.376629E+01 +2.729167E+02 +5.253400E+01 +1.385018E+02 +6.438590E+00 +2.103693E+00 +7.454128E+01 +2.790080E+02 +5.311800E+01 +1.417584E+02 +6.784745E+00 +2.328936E+00 +6.907125E+01 +2.397912E+02 +4.912000E+01 +1.213330E+02 +6.405754E+00 +2.075535E+00 +6.012056E+01 +1.815248E+02 +4.280600E+01 +9.207864E+01 +5.534450E+00 +1.555396E+00 +4.229808E+01 +8.999380E+01 +3.003200E+01 +4.541718E+01 +3.844618E+00 +7.537006E-01 +2.272774E+01 +2.597695E+01 +1.577800E+01 +1.252728E+01 +2.221451E+00 +2.528223E-01 tally 3: -1.601100E+01 -1.293342E+01 -1.062007E+00 -5.868554E-02 -2.927700E+01 -4.312144E+01 -1.921709E+00 -1.866340E-01 -3.887000E+01 -7.592933E+01 -2.578823E+00 -3.377406E-01 -4.523100E+01 -1.028071E+02 -2.905782E+00 -4.248071E-01 -4.966300E+01 -1.240308E+02 -3.172094E+00 -5.080457E-01 -4.933600E+01 -1.223712E+02 -3.077790E+00 -4.818212E-01 -4.581400E+01 -1.053633E+02 -2.952966E+00 -4.398204E-01 -3.859900E+01 -7.480105E+01 -2.487981E+00 -3.120526E-01 -2.904800E+01 -4.235413E+01 -1.830501E+00 -1.695713E-01 -1.571800E+01 -1.251318E+01 -1.042785E+00 -5.535596E-02 +1.517200E+01 +1.162361E+01 +9.172562E-01 +4.342120E-02 +2.835000E+01 +4.061736E+01 +1.868192E+00 +1.761390E-01 +3.911800E+01 +7.686442E+01 +2.478956E+00 +3.088180E-01 +4.617600E+01 +1.071239E+02 +2.980518E+00 +4.488545E-01 +5.059100E+01 +1.284662E+02 +3.257651E+00 +5.341674E-01 +5.115000E+01 +1.314866E+02 +3.365441E+00 +5.729274E-01 +4.732100E+01 +1.126317E+02 +3.051596E+00 +4.705140E-01 +4.120700E+01 +8.535705E+01 +2.704451E+00 +3.705800E-01 +2.900900E+01 +4.238065E+01 +1.872660E+00 +1.780668E-01 +1.520000E+01 +1.162785E+01 +1.007084E+00 +5.171907E-02 tally 4: 0.000000E+00 0.000000E+00 @@ -160,8 +160,8 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.203000E+00 -5.158630E-01 +3.017000E+00 +4.575810E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -208,10 +208,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.609000E+00 -1.577889E+00 -2.821000E+00 -4.027670E-01 +5.447000E+00 +1.491865E+00 +2.697000E+00 +3.709330E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -256,10 +256,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -7.388000E+00 -2.743104E+00 -5.132000E+00 -1.326058E+00 +7.403000E+00 +2.751813E+00 +5.151000E+00 +1.334701E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -304,10 +304,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.546000E+00 -3.663882E+00 -7.038000E+00 -2.485210E+00 +8.635000E+00 +3.741143E+00 +7.048000E+00 +2.495310E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -352,10 +352,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.133000E+00 -4.188925E+00 -8.421000E+00 -3.562213E+00 +9.381000E+00 +4.415619E+00 +8.456000E+00 +3.587840E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -400,10 +400,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -9.030000E+00 -4.099006E+00 -9.130000E+00 -4.191968E+00 +9.297000E+00 +4.334551E+00 +9.198000E+00 +4.240540E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -448,10 +448,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -8.215000E+00 -3.386667E+00 -9.060000E+00 -4.129934E+00 +8.737000E+00 +3.843559E+00 +9.508000E+00 +4.553256E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -496,10 +496,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -6.879000E+00 -2.379269E+00 -8.481000E+00 -3.624165E+00 +7.338000E+00 +2.709162E+00 +8.888000E+00 +3.969398E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -544,10 +544,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -5.201000E+00 -1.360099E+00 -7.317000E+00 -2.690989E+00 +5.354000E+00 +1.442386E+00 +7.584000E+00 +2.887298E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -592,10 +592,10 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -2.794000E+00 -3.955460E-01 -5.480000E+00 -1.507540E+00 +2.707000E+00 +3.709270E-01 +5.507000E+00 +1.522587E+00 0.000000E+00 0.000000E+00 0.000000E+00 @@ -642,8 +642,8 @@ tally 4: 0.000000E+00 0.000000E+00 0.000000E+00 -3.083000E+00 -4.785830E-01 +3.112000E+00 +4.868600E-01 0.000000E+00 0.000000E+00 0.000000E+00 @@ -662,114 +662,114 @@ k cmfd 0.000000E+00 0.000000E+00 0.000000E+00 -1.155207E+00 -1.158935E+00 -1.155638E+00 -1.156869E+00 -1.149254E+00 -1.142535E+00 -1.147154E+00 -1.149307E+00 -1.155432E+00 -1.154360E+00 -1.158046E+00 -1.161285E+00 -1.162239E+00 -1.159876E+00 -1.160788E+00 -1.159887E+00 +1.150583E+00 +1.160876E+00 +1.160893E+00 +1.157393E+00 +1.157826E+00 +1.163206E+00 +1.169286E+00 +1.169322E+00 +1.169866E+00 +1.177576E+00 +1.183172E+00 +1.184784E+00 +1.186581E+00 +1.183233E+00 +1.181032E+00 +1.180107E+00 cmfd entropy 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -3.220491E+00 -3.220661E+00 -3.229936E+00 -3.229924E+00 -3.231123E+00 -3.231398E+00 -3.229138E+00 -3.230592E+00 -3.228648E+00 -3.229301E+00 -3.227132E+00 -3.229052E+00 -3.228856E+00 -3.230663E+00 -3.230136E+00 -3.231025E+00 +3.215201E+00 +3.214833E+00 +3.211409E+00 +3.218241E+00 +3.220068E+00 +3.217667E+00 +3.214425E+00 +3.215427E+00 +3.214339E+00 +3.212343E+00 +3.211075E+00 +3.211281E+00 +3.209704E+00 +3.210597E+00 +3.213481E+00 +3.213943E+00 cmfd balance 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -7.152541E-03 -7.104497E-03 -3.644474E-03 -4.530563E-03 -3.122133E-03 -2.665224E-03 -3.131292E-03 -3.095093E-03 -3.182336E-03 -2.914286E-03 -2.668155E-03 -2.322013E-03 -2.261088E-03 -2.100433E-03 -2.068427E-03 -1.991522E-03 +6.348026E-03 +4.651411E-03 +3.551519E-03 +2.893286E-03 +2.930836E-03 +2.342081E-03 +2.443793E-03 +2.380658E-03 +2.091259E-03 +2.144887E-03 +2.055334E-03 +1.907704E-03 +1.879350E-03 +1.598308E-03 +1.247988E-03 +1.179680E-03 cmfd dominance ratio 0.000E+00 0.000E+00 0.000E+00 0.000E+00 + 5.524E-01 + 5.492E-01 + 5.459E-01 + 5.486E-01 + 5.475E-01 + 5.455E-01 5.433E-01 - 5.438E-01 - 5.499E-01 - 5.527E-01 - 5.556E-01 - 5.556E-01 - 5.540E-01 - 5.545E-01 - 5.521E-01 - 5.530E-01 - 5.510E-01 - 5.515E-01 - 5.500E-01 - 5.514E-01 - 5.506E-01 - 5.515E-01 + 5.425E-01 + 5.412E-01 + 5.404E-01 + 5.399E-01 + 5.400E-01 + 5.401E-01 + 5.414E-01 + 5.433E-01 + 5.437E-01 cmfd openmc source comparison 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.520219E-02 -1.064239E-02 -7.165390E-03 -6.348371E-03 -6.195458E-03 -5.926990E-03 -5.851775E-03 -4.374979E-03 -4.719631E-03 -4.419781E-03 -4.364431E-03 -3.551498E-03 -3.772091E-03 -2.907247E-03 -3.421922E-03 -2.616239E-03 +8.388554E-03 +6.525044E-03 +5.810856E-03 +3.651620E-03 +3.448625E-03 +3.805838E-03 +4.064235E-03 +3.244723E-03 +3.963513E-03 +4.186768E-03 +3.785555E-03 +2.732731E-03 +2.308430E-03 +2.074797E-03 +1.581512E-03 +1.729988E-03 cmfd source -4.503063E-02 -8.252550E-02 -1.117300E-01 -1.266280E-01 -1.386100E-01 -1.348011E-01 -1.291490E-01 -1.083842E-01 -7.890593E-02 -4.423568E-02 +3.816410E-02 +7.860013E-02 +1.050204E-01 +1.270331E-01 +1.389768E-01 +1.438216E-01 +1.304530E-01 +1.155470E-01 +7.975741E-02 +4.262650E-02 From 94b3f90321f2eb0bb2e1d6cdbd88ed4524a3615b Mon Sep 17 00:00:00 2001 From: Sterling Harper Date: Fri, 8 Aug 2014 11:13:34 +0200 Subject: [PATCH 47/71] Removed unnecessary whitespace --- src/global.F90 | 1 - 1 file changed, 1 deletion(-) diff --git a/src/global.F90 b/src/global.F90 index 41052afe4..20a26dce3 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -260,7 +260,6 @@ module global type(Bank), pointer :: source_site => null() !$omp threadprivate(source_site) - ! Restart run logical :: restart_run = .false. integer :: restart_batch From 5e445ae8aa95f4eb56bfee9d8756adac8db51bbe Mon Sep 17 00:00:00 2001 From: Sterling Harper Date: Fri, 8 Aug 2014 12:40:28 +0200 Subject: [PATCH 48/71] Renamed tests part_restart to particle_restart --- src/CMakeLists.txt | 4 ++-- .../geometry.xml | 0 .../materials.xml | 0 .../results.py | 0 .../results_true.dat | 0 .../settings.xml | 0 .../test_particle_restart_eigval.py} | 0 .../geometry.xml | 0 .../materials.xml | 0 .../results.py | 0 .../results_true.dat | 0 .../settings.xml | 0 .../test_particle_restart_fixed.py} | 0 13 files changed, 2 insertions(+), 2 deletions(-) rename tests/{test_part_restart_eigval => test_particle_restart_eigval}/geometry.xml (100%) rename tests/{test_part_restart_eigval => test_particle_restart_eigval}/materials.xml (100%) rename tests/{test_part_restart_eigval => test_particle_restart_eigval}/results.py (100%) rename tests/{test_part_restart_eigval => test_particle_restart_eigval}/results_true.dat (100%) rename tests/{test_part_restart_eigval => test_particle_restart_eigval}/settings.xml (100%) rename tests/{test_part_restart_eigval/test_part_restart_eigval.py => test_particle_restart_eigval/test_particle_restart_eigval.py} (100%) rename tests/{test_part_restart_fixed => test_particle_restart_fixed}/geometry.xml (100%) rename tests/{test_part_restart_fixed => test_particle_restart_fixed}/materials.xml (100%) rename tests/{test_part_restart_fixed => test_particle_restart_fixed}/results.py (100%) rename tests/{test_part_restart_fixed => test_particle_restart_fixed}/results_true.dat (100%) rename tests/{test_part_restart_fixed => test_particle_restart_fixed}/settings.xml (100%) rename tests/{test_part_restart_fixed/test_part_restart_fixed.py => test_particle_restart_fixed/test_particle_restart_fixed.py} (100%) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 9ce433731..8133d0c9e 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -345,9 +345,9 @@ foreach(test ${TESTS}) set(RESTART_FILE statepoint.7.h5) elseif(${test} MATCHES "test_sourcepoint_restart") set(RESTART_FILE statepoint.7.h5 source.7.h5) - elseif(${test} MATCHES "test_part_restart_eigval") + elseif(${test} MATCHES "test_particle_restart_eigval") set(RESTART_FILE particle_12_842.h5) - elseif(${test} MATCHES "test_part_restart_fixed") + elseif(${test} MATCHES "test_particle_restart_fixed") set(RESTART_FILE particle_7_6144.h5) else(${test} MATCHES "test_statepoint_restart") message(FATAL_ERROR "Restart test ${test} not recognized") diff --git a/tests/test_part_restart_eigval/geometry.xml b/tests/test_particle_restart_eigval/geometry.xml similarity index 100% rename from tests/test_part_restart_eigval/geometry.xml rename to tests/test_particle_restart_eigval/geometry.xml diff --git a/tests/test_part_restart_eigval/materials.xml b/tests/test_particle_restart_eigval/materials.xml similarity index 100% rename from tests/test_part_restart_eigval/materials.xml rename to tests/test_particle_restart_eigval/materials.xml diff --git a/tests/test_part_restart_eigval/results.py b/tests/test_particle_restart_eigval/results.py similarity index 100% rename from tests/test_part_restart_eigval/results.py rename to tests/test_particle_restart_eigval/results.py diff --git a/tests/test_part_restart_eigval/results_true.dat b/tests/test_particle_restart_eigval/results_true.dat similarity index 100% rename from tests/test_part_restart_eigval/results_true.dat rename to tests/test_particle_restart_eigval/results_true.dat diff --git a/tests/test_part_restart_eigval/settings.xml b/tests/test_particle_restart_eigval/settings.xml similarity index 100% rename from tests/test_part_restart_eigval/settings.xml rename to tests/test_particle_restart_eigval/settings.xml diff --git a/tests/test_part_restart_eigval/test_part_restart_eigval.py b/tests/test_particle_restart_eigval/test_particle_restart_eigval.py similarity index 100% rename from tests/test_part_restart_eigval/test_part_restart_eigval.py rename to tests/test_particle_restart_eigval/test_particle_restart_eigval.py diff --git a/tests/test_part_restart_fixed/geometry.xml b/tests/test_particle_restart_fixed/geometry.xml similarity index 100% rename from tests/test_part_restart_fixed/geometry.xml rename to tests/test_particle_restart_fixed/geometry.xml diff --git a/tests/test_part_restart_fixed/materials.xml b/tests/test_particle_restart_fixed/materials.xml similarity index 100% rename from tests/test_part_restart_fixed/materials.xml rename to tests/test_particle_restart_fixed/materials.xml diff --git a/tests/test_part_restart_fixed/results.py b/tests/test_particle_restart_fixed/results.py similarity index 100% rename from tests/test_part_restart_fixed/results.py rename to tests/test_particle_restart_fixed/results.py diff --git a/tests/test_part_restart_fixed/results_true.dat b/tests/test_particle_restart_fixed/results_true.dat similarity index 100% rename from tests/test_part_restart_fixed/results_true.dat rename to tests/test_particle_restart_fixed/results_true.dat diff --git a/tests/test_part_restart_fixed/settings.xml b/tests/test_particle_restart_fixed/settings.xml similarity index 100% rename from tests/test_part_restart_fixed/settings.xml rename to tests/test_particle_restart_fixed/settings.xml diff --git a/tests/test_part_restart_fixed/test_part_restart_fixed.py b/tests/test_particle_restart_fixed/test_particle_restart_fixed.py similarity index 100% rename from tests/test_part_restart_fixed/test_part_restart_fixed.py rename to tests/test_particle_restart_fixed/test_particle_restart_fixed.py From 45f14cda99de7e007cd8c55e1f1a3bb3670a2ed6 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 12 Aug 2014 20:02:03 -0400 Subject: [PATCH 49/71] Fix metastable isotopes and Am-242 in cross_sections_nndc.xml. --- data/cross_sections_nndc.xml | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/data/cross_sections_nndc.xml b/data/cross_sections_nndc.xml index 2e421d7ab..1a2615964 100644 --- a/data/cross_sections_nndc.xml +++ b/data/cross_sections_nndc.xml @@ -64,7 +64,7 @@ - + @@ -157,7 +157,7 @@ - + @@ -166,7 +166,7 @@ - + @@ -195,9 +195,9 @@ - + - + @@ -255,7 +255,7 @@ - + @@ -292,7 +292,7 @@ - + @@ -387,11 +387,11 @@ - - + + - + @@ -421,7 +421,7 @@ - + From a2a0c2023196e308e292511c2460fb4a855e9f42 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 12 Aug 2014 20:35:38 -0400 Subject: [PATCH 50/71] Fix some metastables in cross_sections_serpent.xml. --- data/cross_sections_serpent.xml | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/data/cross_sections_serpent.xml b/data/cross_sections_serpent.xml index 230dcc92b..959790309 100644 --- a/data/cross_sections_serpent.xml +++ b/data/cross_sections_serpent.xml @@ -453,12 +453,12 @@ - - - - - - + + + + + + @@ -2422,12 +2422,12 @@ - - - - - - + + + + + + From 2a8c07e0d9f0339870e93080ce64901275620fcb Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 26 Aug 2014 00:44:19 -0400 Subject: [PATCH 51/71] Check for proton, deuteron, triton, 3he, and alpha level cross sections with no redundant total. --- src/ace.F90 | 38 +++++++++++++++++++++++++++++++------- 1 file changed, 31 insertions(+), 7 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index 58f7fd570..cc274d679 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -3,11 +3,11 @@ module ace use ace_header, only: Nuclide, Reaction, SAlphaBeta, XsListing, & DistEnergy use constants - use endf, only: reaction_name + use endf, only: reaction_name, is_fission use error, only: fatal_error, warning use fission, only: nu_total use global - use list_header, only: ListElemInt + use list_header, only: ListElemInt, ListInt use material_header, only: Material use output, only: write_message use set_header, only: SetChar @@ -610,6 +610,7 @@ contains integer :: IE ! reaction's starting index on energy grid integer :: NE ! number of energies for reaction type(Reaction), pointer :: rxn => null() + type(ListInt) :: MTs LMT = JXS(3) JXS4 = JXS(4) @@ -682,17 +683,38 @@ contains allocate(rxn % sigma(NE)) XSS_index = JXS7 + LOCA + 1 rxn % sigma = get_real(NE) + end do + + ! Create set of MT values + do i = 1, size(nuc % reactions) + call MTs % append(nuc % reactions(i) % MT) + end do + + ! Create total, absorption, and fission cross sections + do i = 2, size(nuc % reactions) + rxn => nuc % reactions(i) + IE = rxn % threshold + NE = size(rxn % sigma) ! Skip redundant reactions -- this includes total inelastic level ! scattering, gas production cross sections (MT=200+), and (n,p), (n,d), ! etc. reactions leaving the nucleus in an excited state - if (rxn % MT == N_LEVEL .or. rxn % MT > N_DA) cycle + if (rxn % MT == N_LEVEL) cycle + if (rxn % MT > 200 .and. rxn % MT < 600) cycle + + ! Skip level cross sections if total is available + if (rxn % MT >= 600 .and. rxn % MT < 650 .and. MTs % contains(N_P)) cycle + if (rxn % MT >= 650 .and. rxn % MT < 700 .and. MTs % contains(N_D)) cycle + if (rxn % MT >= 700 .and. rxn % MT < 750 .and. MTs % contains(N_T)) cycle + if (rxn % MT >= 750 .and. rxn % MT < 800 .and. MTs % contains(N_3HE)) cycle + if (rxn % MT >= 800 .and. rxn % MT < 850 .and. MTs % contains(N_A)) cycle ! Add contribution to total cross section nuc % total(IE:IE+NE-1) = nuc % total(IE:IE+NE-1) + rxn % sigma ! Add contribution to absorption cross section - if (rxn % MT >= N_GAMMA .and. rxn % MT <= N_DA) then + if ((rxn % MT >= N_GAMMA .and. rxn % MT <= N_DA) .or. & + (rxn % MT >= 600 .and. rxn % MT < 850)) then nuc % absorption(IE:IE+NE-1) = nuc % absorption(IE:IE+NE-1) + rxn % sigma end if @@ -705,8 +727,7 @@ contains end if ! Add contribution to fission cross section - if (rxn % MT == N_FISSION .or. rxn % MT == N_F .or. rxn % MT == N_NF & - .or. rxn % MT == N_2NF .or. rxn % MT == N_3NF) then + if (is_fission(rxn % MT)) then nuc % fissionable = .true. nuc % fission(IE:IE+NE-1) = nuc % fission(IE:IE+NE-1) + rxn % sigma @@ -719,11 +740,14 @@ contains ! Keep track of this reaction for easy searching later i_fission = i_fission + 1 - nuc % index_fission(i_fission) = i + 1 + nuc % index_fission(i_fission) = i nuc % n_fission = nuc % n_fission + 1 end if end do + ! Clear MTs set + call MTs % clear() + end subroutine read_reactions !=============================================================================== From ed5480173a5bdc54215510775ec2dc9fc2e433a4 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 26 Aug 2014 01:15:01 -0400 Subject: [PATCH 52/71] Expand list of reaction MTs that are checked. --- src/ace.F90 | 23 ++++++++-------- src/constants.F90 | 70 +++++++++++++++-------------------------------- src/endf.F90 | 26 ++++++++++++++++-- 3 files changed, 57 insertions(+), 62 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index cc274d679..9c088693d 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -3,7 +3,7 @@ module ace use ace_header, only: Nuclide, Reaction, SAlphaBeta, XsListing, & DistEnergy use constants - use endf, only: reaction_name, is_fission + use endf, only: reaction_name, is_fission, is_disappearance use error, only: fatal_error, warning use fission, only: nu_total use global @@ -696,25 +696,24 @@ contains IE = rxn % threshold NE = size(rxn % sigma) - ! Skip redundant reactions -- this includes total inelastic level - ! scattering, gas production cross sections (MT=200+), and (n,p), (n,d), - ! etc. reactions leaving the nucleus in an excited state + ! Skip total inelastic level scattering, gas production cross sections + ! (MT=200+), etc. if (rxn % MT == N_LEVEL) cycle - if (rxn % MT > 200 .and. rxn % MT < 600) cycle + if (rxn % MT > N_5N2P .and. rxn % MT < N_P0) cycle ! Skip level cross sections if total is available - if (rxn % MT >= 600 .and. rxn % MT < 650 .and. MTs % contains(N_P)) cycle - if (rxn % MT >= 650 .and. rxn % MT < 700 .and. MTs % contains(N_D)) cycle - if (rxn % MT >= 700 .and. rxn % MT < 750 .and. MTs % contains(N_T)) cycle - if (rxn % MT >= 750 .and. rxn % MT < 800 .and. MTs % contains(N_3HE)) cycle - if (rxn % MT >= 800 .and. rxn % MT < 850 .and. MTs % contains(N_A)) cycle + if (rxn % MT >= N_P0 .and. rxn % MT <= N_PC .and. MTs % contains(N_P)) cycle + if (rxn % MT >= N_D0 .and. rxn % MT <= N_DC .and. MTs % contains(N_D)) cycle + if (rxn % MT >= N_T0 .and. rxn % MT <= N_TC .and. MTs % contains(N_T)) cycle + if (rxn % MT >= N_3HE0 .and. rxn % MT <= N_3HEC .and. MTs % contains(N_3HE)) cycle + if (rxn % MT >= N_A0 .and. rxn % MT <= N_AC .and. MTs % contains(N_A)) cycle + if (rxn % MT >= N_2N0 .and. rxn % MT <= N_2NC .and. MTs % contains(N_2N)) cycle ! Add contribution to total cross section nuc % total(IE:IE+NE-1) = nuc % total(IE:IE+NE-1) + rxn % sigma ! Add contribution to absorption cross section - if ((rxn % MT >= N_GAMMA .and. rxn % MT <= N_DA) .or. & - (rxn % MT >= 600 .and. rxn % MT < 850)) then + if (is_disappearance(rxn % MT)) then nuc % absorption(IE:IE+NE-1) = nuc % absorption(IE:IE+NE-1) + rxn % sigma end if diff --git a/src/constants.F90 b/src/constants.F90 index 94edd9d2a..75814049d 100644 --- a/src/constants.F90 +++ b/src/constants.F90 @@ -166,54 +166,28 @@ module constants ! Reaction types integer, parameter :: & - TOTAL_XS = 1, & - ELASTIC = 2, & - N_LEVEL = 4, & - MISC = 5, & - N_2ND = 11, & - N_2N = 16, & - N_3N = 17, & - N_FISSION = 18, & - N_F = 19, & - N_NF = 20, & - N_2NF = 21, & - N_NA = 22, & - N_N3A = 23, & - N_2NA = 24, & - N_3NA = 25, & - N_NP = 28, & - N_N2A = 29, & - N_2N2A = 30, & - N_ND = 32, & - N_NT = 33, & - N_N3HE = 34, & - N_ND2A = 35, & - N_NT2A = 36, & - N_4N = 37, & - N_3NF = 38, & - N_2NP = 41, & - N_3NP = 42, & - N_N2P = 44, & - N_NPA = 45, & - N_N1 = 51, & - N_N40 = 90, & - N_NC = 91, & - N_DISAPPEAR = 101, & - N_GAMMA = 102, & - N_P = 103, & - N_D = 104, & - N_T = 105, & - N_3HE = 106, & - N_A = 107, & - N_2A = 108, & - N_3A = 109, & - N_2P = 111, & - N_PA = 112, & - N_T2A = 113, & - N_D2A = 114, & - N_PD = 115, & - N_PT = 116, & - N_DA = 117 + TOTAL_XS = 1, ELASTIC = 2, N_LEVEL = 4, MISC = 5, N_2ND = 11, & + N_2N = 16, N_3N = 17, N_FISSION = 18, N_F = 19, N_NF = 20, & + N_2NF = 21, N_NA = 22, N_N3A = 23, N_2NA = 24, N_3NA = 25, & + N_NP = 28, N_N2A = 29, N_2N2A = 30, N_ND = 32, N_NT = 33, & + N_N3HE = 34, N_ND2A = 35, N_NT2A = 36, N_4N = 37, N_3NF = 38, & + N_2NP = 41, N_3NP = 42, N_N2P = 44, N_NPA = 45, N_N1 = 51, & + N_N40 = 90, N_NC = 91, N_DISAPPEAR = 101, N_GAMMA = 102, N_P = 103, & + N_D = 104, N_T = 105, N_3HE = 106, N_A = 107, N_2A = 108, & + N_3A = 109, N_2P = 111, N_PA = 112, N_T2A = 113, N_D2A = 114, & + N_PD = 115, N_PT = 116, N_DA = 117, N_5N = 152, N_6N = 153, & + N_2NT = 154, N_TA = 155, N_4NP = 156, N_3ND = 157, N_NDA = 158, & + N_2NPA = 159, N_7N = 160, N_8N = 161, N_5NP = 162, N_6NP = 163, & + N_7NP = 164, N_4NA = 165, N_5NA = 166, N_6NA = 167, N_7NA = 168, & + N_4ND = 169, N_5ND = 170, N_6ND = 171, N_3NT = 172, N_4NT = 173, & + N_5NT = 174, N_6NT = 175, N_2N3HE = 176, N_3N3HE = 177, N_4N3HE = 178, & + N_3N2P = 179, N_3N3A = 180, N_3NPA = 181, N_DT = 182, N_NPD = 183, & + N_NPT = 184, N_NDT = 185, N_NP3HE = 186, N_ND3HE = 187, N_NT3HE = 188, & + N_NTA = 189, N_2N2P = 190, N_P3HE = 191, N_D3HE = 192, N_3HEA = 193, & + N_4N2P = 194, N_4N2A = 195, N_4NPA = 196, N_3P = 197, N_N3P = 198, & + N_3N2PA = 199, N_5N2P = 200, N_P0 = 600, N_PC = 649, N_D0 = 650, & + N_DC = 699, N_T0 = 700, N_TC = 749, N_3HE0 = 750, N_3HEC = 799, & + N_A0 = 800, N_AC = 849, N_2N0 = 875, N_2NC = 891 ! ACE table types integer, parameter :: & diff --git a/src/endf.F90 b/src/endf.F90 index 163246ff5..924e12557 100644 --- a/src/endf.F90 +++ b/src/endf.F90 @@ -159,7 +159,7 @@ contains integer, intent(in) :: MT logical :: fission_event - if (MT == N_FISSION .or. MT == N_F .or. MT == N_NF .or. MT == N_2NF & + if (MT == N_FISSION .or. MT == N_F .or. MT == N_NF .or. MT == N_2NF & .or. MT == N_3NF) then fission_event = .true. else @@ -168,6 +168,28 @@ contains end function is_fission +!=============================================================================== +! IS_DISAPPEARANCE determines if a given MT number is that of a disappearance +! reaction, i.e. a reaction with no neutron in the exit channel +!=============================================================================== + + function is_disappearance(MT) result(dis) + + integer, intent(in) :: MT + logical :: dis + + if (MT >= N_GAMMA .and. MT <= N_DA) then + dis = .true. + elseif (MT >= N_P0 .and. MT <= N_AC) then + dis = .true. + elseif (any(MT == [N_TA, N_DT, N_P3HE, N_D3HE, N_3HEA, N_3P])) then + dis = .true. + else + dis = .false. + end if + + end function is_disappearance + !=============================================================================== ! IS_SCATTER determines if a given MT number is that of a scattering event !=============================================================================== @@ -178,7 +200,7 @@ contains logical :: scatter_event if (MT < 100) then - if (MT == N_FISSION .or. MT == N_F .or. MT == N_NF .or. MT == N_2NF & + if (MT == N_FISSION .or. MT == N_F .or. MT == N_NF .or. MT == N_2NF & .or. MT == N_3NF) then scatter_event = .false. else From 0ec7844864bd8972ab3a0478a46e00f4bf853718 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 28 Aug 2014 10:55:04 -0400 Subject: [PATCH 53/71] Fix initialization issues for pseudorandom number streams. The `stream` variable is now threadprivate and both `stream` and `prn_seed` are initialized inside an OpenMP parallel region so that all threads have appropriate values. --- src/random_lcg.F90 | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/random_lcg.F90 b/src/random_lcg.F90 index a29d1aa9a..e6a28587d 100644 --- a/src/random_lcg.F90 +++ b/src/random_lcg.F90 @@ -18,7 +18,7 @@ module random_lcg real(8) :: prn_norm ! 2^(-M) integer :: stream ! current RNG stream -!$omp threadprivate(prn_seed) +!$omp threadprivate(prn_seed, stream) public :: prn public :: initialize_prng @@ -60,11 +60,13 @@ contains integer :: i - stream = STREAM_TRACKING prn_seed0 = seed +!$omp parallel do i = 1, N_STREAMS prn_seed(i) = prn_seed0 + i - 1 end do + stream = STREAM_TRACKING +!$omp end parallel prn_mult = 2806196910506780709_8 prn_add = 1_8 prn_bits = 63 From 8e0cfbe0ebad069a96470fb98d958b21c747c137 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 2 Sep 2014 22:33:11 -0400 Subject: [PATCH 54/71] Update test results. Since the cross_sections.xml file was set up incorrectly, Am-242m was actually pointing to Am-242. Many other nuclides affected by the missing level cross section issue. --- tests/test_filter_cell/results_true.dat | 14 +- tests/test_filter_cellborn/results_true.dat | 6 +- tests/test_filter_energy/results_true.dat | 18 +- tests/test_filter_energyout/results_true.dat | 18 +- .../results_true.dat | 70 +- tests/test_filter_material/results_true.dat | 18 +- tests/test_filter_mesh_2d/results_true.dat | 628 +- tests/test_filter_mesh_3d/results_true.dat | 1806 +- tests/test_filter_universe/results_true.dat | 18 +- tests/test_lattice/results_true.dat | 2 +- tests/test_lattice_multiple/results_true.dat | 2 +- .../test_salphabeta_multiple/results_true.dat | 2 +- tests/test_score_MT/results_true.dat | 42 +- tests/test_score_absorption/results_true.dat | 22 +- tests/test_score_current/results_true.dat | 314130 +++++++-------- tests/test_score_events/results_true.dat | 18 +- tests/test_score_fission/results_true.dat | 18 +- tests/test_score_flux/results_true.dat | 26 +- tests/test_score_flux_yn/results_true.dat | 890 +- .../test_score_kappafission/results_true.dat | 10 +- tests/test_score_nufission/results_true.dat | 10 +- tests/test_score_nuscatter/results_true.dat | 14 +- tests/test_score_nuscatter_n/results_true.dat | 62 +- .../test_score_nuscatter_pn/results_true.dat | 42 +- .../test_score_nuscatter_yn/results_true.dat | 70 +- tests/test_score_scatter/results_true.dat | 14 +- tests/test_score_scatter_n/results_true.dat | 62 +- tests/test_score_scatter_pn/results_true.dat | 42 +- tests/test_score_scatter_yn/results_true.dat | 106 +- tests/test_score_total/results_true.dat | 14 +- tests/test_score_total_yn/results_true.dat | 314 +- tests/test_tally_assumesep/results_true.dat | 14 +- 32 files changed, 159261 insertions(+), 159261 deletions(-) diff --git a/tests/test_filter_cell/results_true.dat b/tests/test_filter_cell/results_true.dat index 612dff826..42c42c7bb 100644 --- a/tests/test_filter_cell/results_true.dat +++ b/tests/test_filter_cell/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: 0.000000E+00 0.000000E+00 -1.890713E+01 -7.152908E+01 -3.917546E+00 -3.075301E+00 -5.552927E+01 -6.183865E+02 +1.161117E+01 +2.754585E+01 +2.434414E+00 +1.211549E+00 +3.447929E+01 +2.424749E+02 diff --git a/tests/test_filter_cellborn/results_true.dat b/tests/test_filter_cellborn/results_true.dat index b7a741b5e..583754866 100644 --- a/tests/test_filter_cellborn/results_true.dat +++ b/tests/test_filter_cellborn/results_true.dat @@ -1,10 +1,10 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: 0.000000E+00 0.000000E+00 -9.139025E+01 -1.677920E+03 +5.474596E+01 +6.113816E+02 0.000000E+00 0.000000E+00 0.000000E+00 diff --git a/tests/test_filter_energy/results_true.dat b/tests/test_filter_energy/results_true.dat index 5e4e82772..8b51c141d 100644 --- a/tests/test_filter_energy/results_true.dat +++ b/tests/test_filter_energy/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: -3.042702E+01 -1.853385E+02 -4.178722E+01 -3.512687E+02 -5.646523E+01 -6.385839E+02 -1.076536E+01 -2.354172E+01 +2.878078E+01 +1.706092E+02 +4.244509E+01 +3.618897E+02 +5.296331E+01 +5.632082E+02 +9.415257E+00 +1.798132E+01 diff --git a/tests/test_filter_energyout/results_true.dat b/tests/test_filter_energyout/results_true.dat index 806980893..20ae8fddf 100644 --- a/tests/test_filter_energyout/results_true.dat +++ b/tests/test_filter_energyout/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: -2.946000E+01 -1.737786E+02 -4.311000E+01 -3.722645E+02 -5.405000E+01 -5.861625E+02 -7.210000E+00 -1.053790E+01 +2.904000E+01 +1.735606E+02 +4.173000E+01 +3.504547E+02 +5.212000E+01 +5.450908E+02 +6.720000E+00 +9.287600E+00 diff --git a/tests/test_filter_group_transfer/results_true.dat b/tests/test_filter_group_transfer/results_true.dat index 243044fff..6028dc5aa 100644 --- a/tests/test_filter_group_transfer/results_true.dat +++ b/tests/test_filter_group_transfer/results_true.dat @@ -1,67 +1,67 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: -2.669000E+01 -1.427261E+02 +2.648000E+01 +1.448192E+02 0.000000E+00 0.000000E+00 -1.000000E-01 -2.200000E-03 +9.000000E-02 +1.900000E-03 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -9.216998E-01 -1.723927E-01 +9.020187E-01 +1.712909E-01 0.000000E+00 0.000000E+00 -2.318870E+00 -1.101279E+00 -2.770000E+00 -1.544500E+00 +2.051950E+00 +8.758994E-01 +2.560000E+00 +1.319200E+00 0.000000E+00 0.000000E+00 -3.830000E+01 -2.939262E+02 +3.715000E+01 +2.781331E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -4.392023E-01 -4.483407E-02 +3.941213E-01 +3.907469E-02 0.000000E+00 0.000000E+00 -1.034620E+00 -2.183695E-01 +9.325143E-01 +1.909208E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -4.700000E+00 -4.418400E+00 +4.490000E+00 +4.033900E+00 0.000000E+00 0.000000E+00 -5.068000E+01 -5.156254E+02 -2.988653E-02 -2.977530E-04 +4.876000E+01 +4.772882E+02 +1.843825E-02 +1.699875E-04 0.000000E+00 0.000000E+00 -6.285441E-02 -1.122296E-03 +2.991608E-02 +5.124778E-04 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.000000E-02 -1.000000E-04 0.000000E+00 0.000000E+00 -3.370000E+00 -2.274100E+00 -1.346003E-01 -4.276369E-03 -7.210000E+00 -1.053790E+01 -2.760328E-01 -1.728087E-02 +0.000000E+00 +0.000000E+00 +3.360000E+00 +2.261200E+00 +9.440731E-02 +2.296476E-03 +6.720000E+00 +9.287600E+00 +2.970043E-01 +1.889985E-02 diff --git a/tests/test_filter_material/results_true.dat b/tests/test_filter_material/results_true.dat index 85e9dbd8c..82f5b6604 100644 --- a/tests/test_filter_material/results_true.dat +++ b/tests/test_filter_material/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: -2.965464E+01 -1.766718E+02 -6.972495E+00 -9.750915E+00 -6.670645E+01 -8.919447E+02 -3.609345E+01 -2.630165E+02 +2.808405E+01 +1.583153E+02 +6.600217E+00 +8.758087E+00 +4.213245E+01 +3.587283E+02 +5.251451E+01 +5.539717E+02 diff --git a/tests/test_filter_mesh_2d/results_true.dat b/tests/test_filter_mesh_2d/results_true.dat index ed452397f..e3779fa2b 100644 --- a/tests/test_filter_mesh_2d/results_true.dat +++ b/tests/test_filter_mesh_2d/results_true.dat @@ -1,5 +1,5 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: 0.000000E+00 0.000000E+00 @@ -21,10 +21,14 @@ tallies: 0.000000E+00 0.000000E+00 0.000000E+00 +1.417913E-01 +2.010478E-02 +2.168719E-02 +4.703344E-04 +1.399852E+00 +1.959586E+00 0.000000E+00 0.000000E+00 -3.836091E-02 -1.471559E-03 0.000000E+00 0.000000E+00 0.000000E+00 @@ -49,6 +53,14 @@ tallies: 0.000000E+00 0.000000E+00 0.000000E+00 +1.438468E-01 +1.138366E-02 +3.162720E-01 +6.420661E-02 +1.710523E+00 +1.682331E+00 +3.923774E-01 +6.087295E-02 0.000000E+00 0.000000E+00 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+7.816240E+02 +7.857315E+00 +1.264975E+01 diff --git a/tests/test_lattice/results_true.dat b/tests/test_lattice/results_true.dat index f0e9d8a91..4e02678c6 100644 --- a/tests/test_lattice/results_true.dat +++ b/tests/test_lattice/results_true.dat @@ -1,2 +1,2 @@ k-combined: -9.642421E-01 6.239193E-02 +1.042387E+00 1.575316E-01 diff --git a/tests/test_lattice_multiple/results_true.dat b/tests/test_lattice_multiple/results_true.dat index 4ff5bcbcf..3b660ab66 100644 --- a/tests/test_lattice_multiple/results_true.dat +++ b/tests/test_lattice_multiple/results_true.dat @@ -1,2 +1,2 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 diff --git a/tests/test_salphabeta_multiple/results_true.dat b/tests/test_salphabeta_multiple/results_true.dat index 3cc5daf1d..57e620610 100644 --- a/tests/test_salphabeta_multiple/results_true.dat +++ b/tests/test_salphabeta_multiple/results_true.dat @@ -1,2 +1,2 @@ k-combined: -9.686161E-01 5.058148E-02 +9.686128E-01 5.056987E-02 diff --git a/tests/test_score_MT/results_true.dat b/tests/test_score_MT/results_true.dat index 4f6a77216..996c55a21 100644 --- a/tests/test_score_MT/results_true.dat +++ b/tests/test_score_MT/results_true.dat @@ -1,5 +1,5 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: 0.000000E+00 0.000000E+00 @@ -9,27 +9,27 @@ tallies: 0.000000E+00 0.000000E+00 0.000000E+00 -5.107210E-03 -1.115395E-05 -5.107210E-03 -1.115395E-05 -4.333475E-01 -3.808130E-02 -1.486430E+00 -4.460082E-01 -6.079805E-04 -2.427682E-07 -6.079805E-04 -2.427682E-07 -3.591927E-02 -2.735525E-04 -1.840648E-02 -6.858507E-05 +1.070347E-03 +4.096057E-07 +1.070347E-03 +4.096057E-07 +2.752499E-01 +1.572016E-02 +9.618633E-01 +1.913668E-01 +1.492613E-05 +2.165664E-10 +1.492613E-05 +2.165664E-10 +2.145916E-02 +9.738018E-05 +1.424685E-02 +4.218285E-05 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -7.729188E-05 -1.760385E-09 -8.668997E-02 -1.517751E-03 +3.974077E-05 +3.852650E-10 +5.398592E-02 +6.186431E-04 diff --git a/tests/test_score_absorption/results_true.dat b/tests/test_score_absorption/results_true.dat index 831c75495..87de5394f 100644 --- a/tests/test_score_absorption/results_true.dat +++ b/tests/test_score_absorption/results_true.dat @@ -1,20 +1,20 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: 0.000000E+00 0.000000E+00 -2.752688E+00 -1.519822E+00 -1.839896E-02 -6.847549E-05 -4.163078E-01 -3.500130E-02 +1.757191E+00 +6.376509E-01 +1.424302E-02 +4.216201E-05 +2.580900E-01 +1.412525E-02 tally 2: 0.000000E+00 0.000000E+00 -2.590000E+00 -1.347300E+00 +1.880000E+00 +7.122000E-01 1.000000E-02 1.000000E-04 -4.400000E-01 -4.560000E-02 +1.800000E-01 +8.600000E-03 diff --git a/tests/test_score_current/results_true.dat b/tests/test_score_current/results_true.dat index aa7f8c99d..5211f4413 100644 --- a/tests/test_score_current/results_true.dat +++ b/tests/test_score_current/results_true.dat @@ -1,5 +1,5 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 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+0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 +0.000000E+00 diff --git a/tests/test_score_events/results_true.dat b/tests/test_score_events/results_true.dat index 76fd05d38..d57c5aad9 100644 --- a/tests/test_score_events/results_true.dat +++ b/tests/test_score_events/results_true.dat @@ -1,12 +1,12 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: -6.962000E+01 -9.707884E+02 -3.952000E+01 -3.204384E+02 +4.363000E+01 +3.897351E+02 +6.243000E+01 +7.832159E+02 tally 2: -1.819000E+01 -6.642470E+01 -1.068000E+01 -2.337500E+01 +1.189000E+01 +2.882870E+01 +1.708000E+01 +5.859880E+01 diff --git a/tests/test_score_fission/results_true.dat b/tests/test_score_fission/results_true.dat index 7eb510a59..086deab4f 100644 --- a/tests/test_score_fission/results_true.dat +++ b/tests/test_score_fission/results_true.dat @@ -1,20 +1,20 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: -1.262131E+00 -3.195239E-01 +7.937979E-01 +1.314653E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -6.901239E-01 -1.005482E-01 +1.004148E+00 +2.076648E-01 tally 2: -1.255288E+00 -3.153728E-01 +7.878553E-01 +1.260467E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -6.822560E-01 -9.370377E-02 +1.020127E+00 +2.123887E-01 diff --git a/tests/test_score_flux/results_true.dat b/tests/test_score_flux/results_true.dat index c1af60002..4a88506f3 100644 --- a/tests/test_score_flux/results_true.dat +++ b/tests/test_score_flux/results_true.dat @@ -1,15 +1,15 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: -4.196778E+01 -3.530350E+02 -1.435805E+01 -4.131125E+01 -6.911779E+01 -9.588442E+02 -2.386422E+01 -1.167546E+02 -8.356743E+00 -1.425896E+01 -4.020665E+01 -3.286445E+02 +2.565436E+01 +1.354321E+02 +8.779444E+00 +1.573694E+01 +4.278858E+01 +3.719602E+02 +3.644585E+01 +2.673612E+02 +1.237524E+01 +3.084236E+01 +6.211066E+01 +7.757387E+02 diff --git a/tests/test_score_flux_yn/results_true.dat b/tests/test_score_flux_yn/results_true.dat index 310b9d1cd..dd93ffec8 100644 --- a/tests/test_score_flux_yn/results_true.dat +++ b/tests/test_score_flux_yn/results_true.dat @@ -1,448 +1,448 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: -4.196778E+01 -3.530350E+02 -1.435805E+01 -4.131125E+01 -6.911779E+01 -9.588442E+02 -2.386422E+01 -1.167546E+02 -8.356743E+00 -1.425896E+01 -4.020665E+01 -3.286445E+02 +2.565436E+01 +1.354321E+02 +8.779444E+00 +1.573694E+01 +4.278858E+01 +3.719602E+02 +3.644585E+01 +2.673612E+02 +1.237524E+01 +3.084236E+01 +6.211066E+01 +7.757387E+02 tally 2: -4.196778E+01 -3.530350E+02 -2.485016E-01 -8.405674E-02 --3.879323E-01 -9.167459E-02 -4.508722E-01 -5.940427E-01 --5.581297E-01 -8.817283E-02 --4.298465E-01 -1.166568E-01 -2.189843E-01 -2.581118E-01 -2.277848E-02 -2.187159E-01 -4.005053E-02 -1.465462E-01 -1.172397E-01 -4.120332E-02 -4.314239E-01 -1.204293E-01 --8.471728E-03 -6.014855E-03 -1.080158E-01 -2.727746E-01 -1.067918E-01 -1.739305E-02 --2.347246E-02 -1.198935E-01 -1.244379E-01 -8.907767E-02 --2.949398E-01 -8.887927E-02 --2.114222E-01 -9.164391E-02 --4.168004E-01 -1.085041E-01 --7.650322E-02 -4.480095E-02 --2.724942E-01 -1.818418E-01 -4.271458E-01 -1.250461E-01 -3.568173E-01 -3.569874E-02 --3.515782E-01 -6.714772E-02 -8.819129E-02 -7.378857E-02 --2.683794E-01 -6.970101E-02 --1.301532E-01 -8.412855E-02 --1.743175E-01 -1.091908E-01 -2.236725E-01 -1.267758E-01 -6.296889E-01 -9.896059E-02 -1.388630E-01 -6.120279E-02 --1.718855E-02 -1.148978E-01 -4.622015E-01 -6.597706E-02 -2.531333E-01 -1.010256E-01 -6.104344E-01 -1.657351E-01 --3.430136E-01 -7.569883E-02 -1.435805E+01 -4.131125E+01 -1.113966E-01 -2.860352E-02 --4.098513E-01 -3.721126E-02 -2.257618E-01 -6.455057E-02 --1.920067E-01 -1.032001E-02 --2.681620E-02 -1.571030E-02 --1.846384E-03 -2.433124E-02 -1.466902E-02 -2.493306E-02 --1.139774E-01 -1.245338E-02 --4.391572E-02 -7.557624E-03 -1.682105E-01 -1.586497E-02 --1.167261E-01 -7.111886E-03 -1.305940E-02 -1.354915E-02 --1.989655E-02 -2.858672E-03 --5.838072E-02 -2.100469E-02 --5.611650E-02 -1.487248E-02 --1.508486E-01 -1.373358E-02 --8.217302E-02 -8.321404E-03 --1.733825E-01 -2.166778E-02 --3.480309E-02 -2.297395E-03 --1.967901E-01 -1.309369E-02 -1.441436E-01 -1.737213E-02 --9.802062E-04 -4.627320E-03 --7.350348E-02 -3.672361E-03 -8.320465E-02 -1.072517E-02 --7.946398E-02 -7.146019E-03 --1.607398E-02 -1.795081E-02 -6.932925E-03 -9.445191E-03 -2.085514E-01 -2.285275E-02 --1.648308E-02 -1.821123E-03 -5.722638E-02 -5.762040E-03 -5.914433E-02 -1.204480E-02 -1.880291E-01 -8.657218E-03 -2.863993E-02 -1.017168E-02 -2.180939E-01 -1.719589E-02 --1.548364E-01 -1.086494E-02 -6.911779E+01 -9.588442E+02 -8.284527E-01 -7.988588E-01 --1.096658E+00 -6.086585E-01 -4.919633E-01 -1.728036E+00 --7.812071E-01 -2.529603E-01 --3.153443E-01 -2.547322E-01 --6.897056E-01 -4.610229E-01 --6.305241E-01 -4.433235E-01 --4.957921E-02 -4.774998E-01 --1.126885E-01 -3.212008E-01 -1.043761E+00 -4.309496E-01 --9.947668E-01 -3.300676E-01 -4.426331E-01 -3.791353E-01 --2.892121E-02 -7.559102E-02 --5.347898E-01 -2.401866E-01 -2.669113E-01 -1.427206E-01 --4.324494E-01 -2.434427E-01 --4.028039E-01 -1.457150E-01 --4.054779E-01 -3.243179E-01 --2.323146E-01 -4.378377E-02 --1.040595E+00 -3.683603E-01 -2.931554E-01 -3.714171E-01 -2.515620E-01 -2.235834E-01 --3.650470E-01 -1.102240E-01 -2.683089E-01 -3.035302E-01 --8.661880E-02 -6.894928E-02 --9.201891E-02 -2.377586E-01 -1.103209E-01 -2.224716E-01 -6.801120E-01 -4.159687E-01 --1.707018E-01 -6.747023E-02 -9.130822E-01 -2.246344E-01 -2.665996E-01 -1.714093E-01 -7.090399E-01 -1.217207E-01 -2.068935E-01 -1.320655E-01 -1.001322E+00 -4.328349E-01 --5.405691E-01 -1.027308E-01 -2.386422E+01 -1.167546E+02 -4.160579E-01 -1.408433E-01 --6.682852E-02 -2.301618E-01 --3.695172E-01 -1.883545E-01 -9.181195E-02 -9.525680E-02 -5.138299E-01 -2.378408E-01 -4.363726E-01 -1.029064E-01 --7.740110E-02 -3.555595E-02 -3.389365E-01 -4.532689E-02 -2.049373E-01 -3.574195E-02 --3.104619E-01 -4.084369E-02 -2.766890E-01 -6.645898E-02 -2.339673E-01 -3.155149E-02 -2.615552E-02 -5.874934E-02 --5.513903E-03 -1.541198E-01 -9.226503E-02 -4.553779E-02 --1.454181E-01 -4.454598E-02 -2.144464E-02 -9.987907E-02 --2.275191E-02 -1.014656E-02 --3.921397E-01 -5.109675E-02 --1.987404E-01 -2.988881E-02 -9.597180E-02 -3.291774E-02 -2.129797E-01 -1.370939E-02 -2.632940E-01 -7.442661E-02 -3.246772E-01 -4.749199E-02 --2.753884E-01 -3.435951E-02 -1.930188E-01 -3.903695E-02 --1.094984E-01 -2.882115E-02 -3.709879E-01 -5.622833E-02 --1.445693E-01 -9.542193E-02 -2.549544E-01 -5.259426E-02 -1.630417E-01 -7.471091E-03 -9.472882E-02 -2.091780E-02 --5.548165E-02 -1.499433E-02 -7.297692E-02 -1.892721E-02 -6.720510E-02 -8.352141E-03 -8.356743E+00 -1.425896E+01 -1.863083E-01 -1.880918E-02 --7.658723E-02 -5.967259E-02 --1.628075E-01 -2.723865E-02 --7.390553E-02 -1.118843E-02 -9.102591E-02 -2.678979E-02 -1.744097E-01 -1.002352E-02 --6.805765E-03 -1.173958E-02 -1.848781E-01 -1.028158E-02 -6.170162E-02 -6.334359E-03 --1.063401E-01 -3.807908E-03 -3.859862E-02 -8.673205E-03 -6.188265E-02 -6.860607E-03 -3.194103E-02 -6.978707E-03 -1.825977E-02 -1.540538E-02 -8.694319E-02 -7.507723E-03 --8.844138E-02 -5.703451E-03 -5.162477E-02 -9.628660E-03 --4.972982E-02 -4.693175E-03 --1.425427E-01 -6.822687E-03 --4.249368E-02 -7.544513E-03 -2.543732E-02 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+1.771215E-01 +7.776395E-01 +3.472463E-01 +2.844808E-01 +1.262659E-01 +1.075302E-01 +5.878152E-02 +-9.524430E-02 +2.356129E-01 +-7.460188E-02 +3.658302E-01 +9.002646E-01 +2.408214E-01 +-2.433226E-04 +2.947432E-01 +2.706141E-01 +8.383492E-02 +3.187244E-01 +1.025882E-01 +4.009682E-01 +2.985792E-01 +1.457769E-01 +1.542573E-01 +5.192335E-01 +2.426336E-01 +2.578456E-06 +1.741389E-01 +-2.945081E-01 +5.837518E-02 +-2.544008E-01 +1.447116E-01 +-1.201939E-01 +4.780114E-02 +9.132771E-01 +1.897854E-01 +-1.665576E-01 +2.160214E-01 +3.474656E-01 +1.169747E-01 +5.253146E-01 +1.965759E-01 +4.888665E-01 +1.030308E-01 diff --git a/tests/test_score_kappafission/results_true.dat b/tests/test_score_kappafission/results_true.dat index 760df67f5..a6ae538c4 100644 --- a/tests/test_score_kappafission/results_true.dat +++ b/tests/test_score_kappafission/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: -2.473989E+02 -1.227656E+04 +1.555164E+02 +5.045335E+03 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.352697E+02 -3.863347E+03 +1.967117E+02 +7.969405E+03 diff --git a/tests/test_score_nufission/results_true.dat b/tests/test_score_nufission/results_true.dat index 64d2f1246..d84052169 100644 --- a/tests/test_score_nufission/results_true.dat +++ b/tests/test_score_nufission/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: -3.327715E+00 -2.220799E+00 +2.082752E+00 +9.038453E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.819231E+00 -6.995769E-01 +2.640026E+00 +1.436287E+00 diff --git a/tests/test_score_nuscatter/results_true.dat b/tests/test_score_nuscatter/results_true.dat index cb2548273..a29e57e47 100644 --- a/tests/test_score_nuscatter/results_true.dat +++ b/tests/test_score_nuscatter/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: 0.000000E+00 0.000000E+00 -1.564000E+01 -4.916600E+01 -3.920000E+00 -3.109600E+00 -5.521000E+01 -6.110321E+02 +1.001000E+01 +2.055270E+01 +2.370000E+00 +1.250100E+00 +3.391000E+01 +2.317483E+02 diff --git a/tests/test_score_nuscatter_n/results_true.dat b/tests/test_score_nuscatter_n/results_true.dat index 5343c7ccc..ce22b7c0a 100644 --- a/tests/test_score_nuscatter_n/results_true.dat +++ b/tests/test_score_nuscatter_n/results_true.dat @@ -1,33 +1,33 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: -1.564000E+01 -4.916600E+01 -1.732008E+00 -6.519811E-01 -1.050135E+00 -2.811326E-01 -5.022249E-01 -7.365690E-02 -5.181483E-01 -6.230558E-02 -3.920000E+00 -3.109600E+00 -3.797567E-01 -4.279038E-02 -2.871365E-01 -2.682867E-02 --7.080425E-02 -2.399440E-03 --7.471957E-02 -1.768104E-02 -5.521000E+01 -6.110321E+02 -2.770173E+01 -1.538758E+02 -9.729167E+00 -1.894035E+01 -1.084712E-01 -2.197558E-02 --1.909197E+00 -7.728336E-01 +1.001000E+01 +2.055270E+01 +1.045458E+00 +2.880795E-01 +3.394443E-01 +4.521695E-02 +3.397524E-01 +3.549593E-02 +1.551656E-01 +6.451528E-03 +2.370000E+00 +1.250100E+00 +4.069121E-01 +3.712261E-02 +1.675181E-01 +8.485856E-03 +4.222049E-02 +1.259403E-03 +-3.192012E-02 +3.638177E-03 +3.391000E+01 +2.317483E+02 +1.683873E+01 +5.703705E+01 +5.997824E+00 +7.439673E+00 +4.483230E-01 +1.440023E-01 +-5.793501E-01 +1.160971E-01 diff --git a/tests/test_score_nuscatter_pn/results_true.dat b/tests/test_score_nuscatter_pn/results_true.dat index 6dedb2581..58b1f8d9e 100644 --- a/tests/test_score_nuscatter_pn/results_true.dat +++ b/tests/test_score_nuscatter_pn/results_true.dat @@ -1,24 +1,24 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: -1.564000E+01 -4.916600E+01 -1.732008E+00 -6.519811E-01 -1.050135E+00 -2.811326E-01 -5.022249E-01 -7.365690E-02 -5.181483E-01 -6.230558E-02 +1.001000E+01 +2.055270E+01 +1.045458E+00 +2.880795E-01 +3.394443E-01 +4.521695E-02 +3.397524E-01 +3.549593E-02 +1.551656E-01 +6.451528E-03 tally 2: -1.564000E+01 -4.916600E+01 -1.732008E+00 -6.519811E-01 -1.050135E+00 -2.811326E-01 -5.022249E-01 -7.365690E-02 -5.181483E-01 -6.230558E-02 +1.001000E+01 +2.055270E+01 +1.045458E+00 +2.880795E-01 +3.394443E-01 +4.521695E-02 +3.397524E-01 +3.549593E-02 +1.551656E-01 +6.451528E-03 diff --git a/tests/test_score_nuscatter_yn/results_true.dat b/tests/test_score_nuscatter_yn/results_true.dat index b28922f67..85497da95 100644 --- a/tests/test_score_nuscatter_yn/results_true.dat +++ b/tests/test_score_nuscatter_yn/results_true.dat @@ -1,38 +1,38 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: -1.564000E+01 -4.916600E+01 +1.001000E+01 +2.055270E+01 tally 2: -1.564000E+01 -4.916600E+01 -3.575358E-02 -1.415947E-02 --2.827615E-01 -4.002725E-02 -1.500274E-01 -1.620332E-02 --9.890009E-02 -7.235934E-03 -2.175099E-03 -1.892599E-03 --5.781969E-02 -1.408884E-02 --2.318422E-02 -8.598036E-04 -7.585681E-02 -1.087696E-02 -2.979107E-02 -1.239775E-03 -9.460069E-02 -6.264186E-03 -4.813435E-02 -1.288795E-03 --8.147729E-04 -3.790118E-03 -1.843800E-02 -1.900359E-03 -5.336792E-02 -4.801932E-03 --8.467690E-02 -1.804759E-03 +1.001000E+01 +2.055270E+01 +-1.183126E-01 +8.968581E-03 +1.285740E-01 +2.012866E-02 +-1.063642E-01 +5.657462E-03 +-1.012197E-01 +3.482657E-03 +-1.468579E-01 +5.892528E-03 +7.311799E-02 +3.363909E-03 +1.772847E-02 +2.338115E-03 +-1.306294E-02 +3.964203E-04 +1.105099E-02 +4.221119E-04 +-3.469267E-03 +3.620983E-04 +-6.776742E-02 +2.523905E-03 +7.275197E-02 +5.799188E-03 +1.235708E-01 +4.329131E-03 +3.335853E-02 +2.420903E-03 +6.869200E-02 +3.326258E-03 diff --git a/tests/test_score_scatter/results_true.dat b/tests/test_score_scatter/results_true.dat index 967c1c20b..89f052dea 100644 --- a/tests/test_score_scatter/results_true.dat +++ b/tests/test_score_scatter/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: 0.000000E+00 0.000000E+00 -1.615444E+01 -5.222504E+01 -3.899147E+00 -3.046508E+00 -5.511296E+01 -6.091436E+02 +9.853983E+00 +1.982237E+01 +2.420171E+00 +1.197617E+00 +3.422120E+01 +2.388147E+02 diff --git a/tests/test_score_scatter_n/results_true.dat b/tests/test_score_scatter_n/results_true.dat index b9be5cce8..ce22b7c0a 100644 --- a/tests/test_score_scatter_n/results_true.dat +++ b/tests/test_score_scatter_n/results_true.dat @@ -1,33 +1,33 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: -1.563000E+01 -4.911010E+01 -1.726509E+00 -6.486406E-01 -1.050600E+00 -2.811603E-01 -5.063165E-01 -7.401437E-02 -5.217372E-01 -6.254925E-02 -3.920000E+00 -3.109600E+00 -3.797567E-01 -4.279038E-02 -2.871365E-01 -2.682867E-02 --7.080425E-02 -2.399440E-03 --7.471957E-02 -1.768104E-02 -5.521000E+01 -6.110321E+02 -2.770173E+01 -1.538758E+02 -9.729167E+00 -1.894035E+01 -1.084712E-01 -2.197558E-02 --1.909197E+00 -7.728336E-01 +1.001000E+01 +2.055270E+01 +1.045458E+00 +2.880795E-01 +3.394443E-01 +4.521695E-02 +3.397524E-01 +3.549593E-02 +1.551656E-01 +6.451528E-03 +2.370000E+00 +1.250100E+00 +4.069121E-01 +3.712261E-02 +1.675181E-01 +8.485856E-03 +4.222049E-02 +1.259403E-03 +-3.192012E-02 +3.638177E-03 +3.391000E+01 +2.317483E+02 +1.683873E+01 +5.703705E+01 +5.997824E+00 +7.439673E+00 +4.483230E-01 +1.440023E-01 +-5.793501E-01 +1.160971E-01 diff --git a/tests/test_score_scatter_pn/results_true.dat b/tests/test_score_scatter_pn/results_true.dat index beab8734a..58b1f8d9e 100644 --- a/tests/test_score_scatter_pn/results_true.dat +++ b/tests/test_score_scatter_pn/results_true.dat @@ -1,24 +1,24 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: -1.563000E+01 -4.911010E+01 -1.726509E+00 -6.486406E-01 -1.050600E+00 -2.811603E-01 -5.063165E-01 -7.401437E-02 -5.217372E-01 -6.254925E-02 +1.001000E+01 +2.055270E+01 +1.045458E+00 +2.880795E-01 +3.394443E-01 +4.521695E-02 +3.397524E-01 +3.549593E-02 +1.551656E-01 +6.451528E-03 tally 2: -1.563000E+01 -4.911010E+01 -1.726509E+00 -6.486406E-01 -1.050600E+00 -2.811603E-01 -5.063165E-01 -7.401437E-02 -5.217372E-01 -6.254925E-02 +1.001000E+01 +2.055270E+01 +1.045458E+00 +2.880795E-01 +3.394443E-01 +4.521695E-02 +3.397524E-01 +3.549593E-02 +1.551656E-01 +6.451528E-03 diff --git a/tests/test_score_scatter_yn/results_true.dat b/tests/test_score_scatter_yn/results_true.dat index be783946d..1cf8e26c1 100644 --- a/tests/test_score_scatter_yn/results_true.dat +++ b/tests/test_score_scatter_yn/results_true.dat @@ -1,56 +1,56 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: -1.563000E+01 -4.911010E+01 +1.001000E+01 +2.055270E+01 tally 2: -1.563000E+01 -4.911010E+01 -3.265314E-02 -1.401010E-02 --2.784092E-01 -4.070843E-02 -1.487306E-01 -1.624362E-02 --9.879312E-02 -7.238939E-03 -1.816077E-03 -1.917187E-03 --5.761546E-02 -1.408617E-02 --2.333439E-02 -8.671648E-04 -7.575130E-02 -1.088305E-02 -2.951556E-02 -1.230756E-03 -9.293290E-02 -6.250534E-03 -5.114677E-02 -1.294207E-03 --1.029072E-03 -3.792933E-03 -1.969798E-02 -1.818465E-03 -5.501284E-02 -4.658135E-03 --8.536202E-02 -1.830272E-03 --1.121277E-01 -3.579469E-03 -9.495652E-04 -1.749162E-03 --2.255205E-03 -7.869839E-04 -3.066446E-02 -1.141945E-03 -8.832025E-03 -7.315010E-04 -4.009282E-03 -2.489196E-03 -9.234469E-02 -3.629271E-03 --2.647418E-02 -1.994398E-03 --6.930572E-02 -2.199080E-03 +1.001000E+01 +2.055270E+01 +-1.183126E-01 +8.968581E-03 +1.285740E-01 +2.012866E-02 +-1.063642E-01 +5.657462E-03 +-1.012197E-01 +3.482657E-03 +-1.468579E-01 +5.892528E-03 +7.311799E-02 +3.363909E-03 +1.772847E-02 +2.338115E-03 +-1.306294E-02 +3.964203E-04 +1.105099E-02 +4.221119E-04 +-3.469267E-03 +3.620983E-04 +-6.776742E-02 +2.523905E-03 +7.275197E-02 +5.799188E-03 +1.235708E-01 +4.329131E-03 +3.335853E-02 +2.420903E-03 +6.869200E-02 +3.326258E-03 +5.493102E-03 +1.435058E-03 +5.729583E-02 +1.002124E-03 +2.338667E-02 +1.568394E-03 +-6.527369E-02 +2.163907E-03 +5.997182E-02 +2.521405E-03 +1.400703E-02 +3.928690E-04 +-3.471565E-02 +4.095776E-04 +-2.275813E-02 +1.120381E-03 +2.896166E-02 +1.179565E-03 diff --git a/tests/test_score_total/results_true.dat b/tests/test_score_total/results_true.dat index 612dff826..42c42c7bb 100644 --- a/tests/test_score_total/results_true.dat +++ b/tests/test_score_total/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tallies: 0.000000E+00 0.000000E+00 -1.890713E+01 -7.152908E+01 -3.917546E+00 -3.075301E+00 -5.552927E+01 -6.183865E+02 +1.161117E+01 +2.754585E+01 +2.434414E+00 +1.211549E+00 +3.447929E+01 +2.424749E+02 diff --git a/tests/test_score_total_yn/results_true.dat b/tests/test_score_total_yn/results_true.dat index 5d0a8a8f8..fdabd9a14 100644 --- a/tests/test_score_total_yn/results_true.dat +++ b/tests/test_score_total_yn/results_true.dat @@ -1,14 +1,14 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: 0.000000E+00 0.000000E+00 -1.890713E+01 -7.152908E+01 -3.917546E+00 -3.075301E+00 -5.552927E+01 -6.183865E+02 +1.161117E+01 +2.754585E+01 +2.434414E+00 +1.211549E+00 +3.447929E+01 +2.424749E+02 tally 2: 0.000000E+00 0.000000E+00 @@ -60,153 +60,153 @@ tally 2: 0.000000E+00 0.000000E+00 0.000000E+00 -1.890713E+01 -7.152908E+01 -1.540971E-01 -2.096363E-02 --1.195630E-02 -1.920476E-02 -1.435431E-01 -5.630497E-02 --2.834211E-01 -2.062584E-02 --1.146857E-01 -1.979598E-02 --1.590494E-01 -5.560603E-02 --5.697185E-02 -3.953649E-02 --1.005664E-01 -6.530992E-03 -1.267180E-01 -9.446804E-03 -2.157455E-02 -2.173278E-02 -8.599913E-03 -4.404730E-03 --1.934882E-02 -3.274972E-02 -4.911689E-02 -3.311127E-03 -9.869050E-03 -3.361814E-02 -4.069442E-02 -1.337725E-02 --5.423255E-02 -1.606579E-02 --1.337364E-01 -2.603975E-02 --1.876630E-01 -1.302219E-02 --1.859101E-02 -9.387336E-03 --4.348784E-02 -2.920385E-02 -7.165691E-02 -1.319410E-02 -1.011266E-01 -3.007547E-03 --1.070307E-02 -1.031868E-02 --1.144515E-01 -8.151090E-03 -3.917546E+00 -3.075301E+00 -6.570426E-02 -2.338190E-03 --1.035420E-01 -3.326924E-03 -1.132136E-02 -3.530955E-03 --5.873495E-02 -1.067474E-03 -1.117638E-02 -1.072043E-03 --1.104808E-02 -1.979143E-03 --4.538283E-03 -1.943128E-03 --2.285799E-02 -1.164137E-03 --9.458311E-03 -2.890275E-04 -4.544119E-02 -1.097943E-03 --7.053853E-03 -1.837385E-04 --1.409662E-02 -1.622809E-03 -1.436006E-02 -1.452850E-04 --3.192019E-03 -1.390851E-03 --2.278325E-02 -5.491174E-04 --3.708952E-02 -9.052735E-04 -2.036647E-03 -3.935901E-04 --4.746606E-02 -1.238755E-03 --1.856189E-02 -2.769040E-04 --3.263358E-02 -5.037085E-04 -4.438126E-02 -1.501352E-03 --7.960647E-03 -7.667880E-04 --2.733672E-02 -6.550081E-04 --8.523785E-04 -5.301322E-04 -5.552927E+01 -6.183865E+02 -2.553389E-01 -1.972678E-01 --4.802411E-02 -4.047125E-01 --3.576204E-01 -8.267775E-01 --2.370981E-01 -1.094746E-01 -6.719123E-02 -1.016838E-01 --6.275220E-01 -2.276848E-01 --1.006212E+00 -3.305706E-01 --1.075971E-01 -1.071164E-01 --2.403240E-02 -8.732515E-02 -1.763798E-01 -4.856442E-02 --3.064447E-01 -4.657904E-02 -3.500508E-01 -1.005928E-01 -1.345324E-01 -3.301208E-02 --2.457195E-01 -1.239986E-01 -1.231432E-01 -4.748970E-02 --2.831615E-01 -7.052242E-02 -1.386470E-02 -1.342870E-02 --1.023274E-01 -4.237028E-02 --2.779053E-01 -3.093304E-02 --5.897687E-01 -1.043015E-01 --8.046551E-02 -6.275687E-02 --1.654252E-01 -4.643724E-02 -4.112639E-01 -1.395497E-01 -2.808468E-01 -6.355664E-02 +1.161117E+01 +2.754585E+01 +-2.142174E-01 +3.279724E-02 +2.074847E-01 +2.494364E-02 +-7.903982E-02 +5.676631E-02 +3.590832E-02 +7.445500E-03 +1.227905E-01 +9.669037E-03 +-2.956073E-02 +1.053089E-02 +2.125913E-01 +1.573643E-02 +3.994388E-02 +2.050911E-03 +1.428931E-02 +2.097252E-02 +1.852982E-02 +6.763156E-03 +4.256344E-02 +2.201630E-02 +5.235939E-02 +6.390478E-03 +-1.917565E-02 +6.057279E-03 +1.376468E-01 +1.381691E-02 +1.645657E-01 +6.909700E-03 +1.278040E-01 +7.358858E-03 +-4.885049E-02 +1.284487E-02 +1.015768E-01 +1.186044E-02 +-2.500552E-01 +2.850264E-02 +1.268185E-01 +8.830642E-03 +-5.298980E-02 +1.174521E-02 +-1.167860E-01 +5.317695E-03 +3.551278E-02 +9.746518E-03 +-5.156958E-02 +1.096176E-02 +2.434414E+00 +1.211549E+00 +-6.155874E-02 +1.820287E-03 +-1.131385E-02 +9.885845E-04 +3.264871E-02 +3.152029E-03 +3.906111E-03 +2.989255E-04 +3.357694E-02 +1.204498E-03 +-8.509149E-03 +4.932744E-04 +1.643578E-02 +6.559372E-04 +-4.516161E-03 +2.859238E-04 +-6.070807E-03 +5.103752E-04 +3.789990E-02 +8.649607E-04 +3.099170E-02 +6.294018E-04 +-4.634547E-03 +7.282887E-04 +-2.803226E-02 +5.565347E-04 +3.075995E-02 +6.733281E-04 +1.994943E-02 +2.449085E-04 +1.365097E-02 +2.449553E-04 +-7.320266E-03 +4.797846E-04 +2.167643E-02 +1.743090E-03 +-4.027522E-02 +1.131919E-03 +-1.877523E-03 +1.528174E-04 +-1.875876E-03 +5.415691E-04 +-1.250223E-02 +1.039339E-04 +3.243151E-02 +9.979755E-04 +1.661028E-02 +8.875222E-04 +3.447929E+01 +2.424749E+02 +-1.193109E-01 +4.356870E-02 +4.994465E-01 +1.364747E-01 +4.743095E-01 +3.139795E-01 +1.572748E-01 +7.384373E-02 +-6.645997E-02 +5.859821E-02 +4.439125E-01 +1.312325E-01 +1.989592E-01 +2.220419E-01 +1.184923E-01 +1.733884E-01 +6.229896E-02 +7.986227E-02 +2.843483E-01 +5.493256E-02 +5.285802E-01 +1.588852E-01 +-6.319558E-03 +2.538235E-02 +1.305659E-01 +6.500548E-03 +4.407872E-01 +5.126698E-02 +3.461406E-01 +7.630185E-02 +2.738707E-01 +1.899347E-02 +6.267800E-02 +8.687333E-02 +1.458903E-01 +6.032971E-02 +-4.003833E-01 +1.973491E-01 +2.274520E-01 +8.366655E-02 +-7.682364E-02 +1.930925E-02 +-5.201000E-02 +4.531851E-02 +-1.736210E-01 +1.161595E-01 +-2.291894E-02 +2.411043E-02 diff --git a/tests/test_tally_assumesep/results_true.dat b/tests/test_tally_assumesep/results_true.dat index fd2a9aa11..2b6cd8f55 100644 --- a/tests/test_tally_assumesep/results_true.dat +++ b/tests/test_tally_assumesep/results_true.dat @@ -1,11 +1,11 @@ k-combined: -1.026057E+00 2.398033E-02 +9.600453E-01 2.025740E-01 tally 1: -1.890713E+01 -7.152908E+01 +1.161117E+01 +2.754585E+01 tally 2: -3.917546E+00 -3.075301E+00 +2.434414E+00 +1.211549E+00 tally 3: -5.552927E+01 -6.183865E+02 +3.447929E+01 +2.424749E+02 From 62ec431e3be5e77b1ba9343935110190d7bc6358 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Tue, 2 Sep 2014 23:51:29 -0400 Subject: [PATCH 55/71] Don't read tallies.xml when OpenMC is run in plotting mode. Closes #310 on github. --- src/input_xml.F90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 1869b9709..f36e4ca3a 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -33,10 +33,10 @@ contains subroutine read_input_xml() call read_settings_xml() - if ((run_mode /= MODE_PLOTTING)) call read_cross_sections_xml() + if (run_mode /= MODE_PLOTTING) call read_cross_sections_xml() call read_geometry_xml() call read_materials_xml() - call read_tallies_xml() + if (run_mode /= MODE_PLOTTING) call read_tallies_xml() if (cmfd_run) call configure_cmfd() end subroutine read_input_xml From c130b796645d9c54051c6ccecdef288de451408c Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 4 Sep 2014 20:47:20 -0400 Subject: [PATCH 56/71] Fix 300 K data in cross_sections_nndc.xml and add missing metastable tags. --- data/cross_sections_nndc.xml | 44 ++++++++++++++++++------------------ 1 file changed, 22 insertions(+), 22 deletions(-) diff --git a/data/cross_sections_nndc.xml b/data/cross_sections_nndc.xml index 1a2615964..57effa275 100644 --- a/data/cross_sections_nndc.xml +++ b/data/cross_sections_nndc.xml @@ -64,7 +64,7 @@ - + @@ -157,7 +157,7 @@ - + @@ -166,7 +166,7 @@ - + @@ -195,9 +195,9 @@ - + - + @@ -255,7 +255,7 @@ - + @@ -292,7 +292,7 @@ - + @@ -387,11 +387,11 @@ - - + + - + @@ -421,7 +421,7 @@ - + @@ -487,7 +487,7 @@ - + @@ -580,7 +580,7 @@ - + @@ -589,7 +589,7 @@ - + @@ -618,9 +618,9 @@ - + - + @@ -678,7 +678,7 @@ - + @@ -715,7 +715,7 @@ - + @@ -810,11 +810,11 @@ - - + + - + @@ -844,7 +844,7 @@ - + From b9b66778cd2ab4a8277132895c576ce3e12304b5 Mon Sep 17 00:00:00 2001 From: Paul Romano Date: Thu, 4 Sep 2014 20:48:00 -0400 Subject: [PATCH 57/71] Remove 900 and 1200 K data from cross_sections_nndc.xml. --- data/cross_sections_nndc.xml | 846 ----------------------------------- 1 file changed, 846 deletions(-) diff --git a/data/cross_sections_nndc.xml b/data/cross_sections_nndc.xml index 57effa275..9ebc79e25 100644 --- a/data/cross_sections_nndc.xml +++ b/data/cross_sections_nndc.xml @@ -847,852 +847,6 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - From c5a43746ad2d26e734abf728e729299d79475046 Mon Sep 17 00:00:00 2001 From: Bryan Herman Date: Fri, 28 Feb 2014 18:37:11 -0500 Subject: [PATCH 58/71] added spatial source filter by fissionable material --- src/constants.F90 | 5 +++-- src/initialize.F90 | 36 ++++++++++++++++++++++++++++++++++++ src/input_xml.F90 | 3 +++ src/material_header.F90 | 4 ++++ src/source.F90 | 33 +++++++++++++++++++++++++++++++++ 5 files changed, 79 insertions(+), 2 deletions(-) diff --git a/src/constants.F90 b/src/constants.F90 index f83f7bd2c..fa19a2ce1 100644 --- a/src/constants.F90 +++ b/src/constants.F90 @@ -361,8 +361,9 @@ module constants ! Source spatial distribution types integer, parameter :: & - SRC_SPACE_BOX = 1, & ! Source in a rectangular prism - SRC_SPACE_POINT = 2 ! Source at a single point + SRC_SPACE_BOX = 1, & ! Source in a rectangular prism + SRC_SPACE_POINT = 2, & ! Source at a single point + SRC_SPACE_FISSION = 3 ! Source in prism filtered by fissionable mats ! Source angular distribution types integer, parameter :: & diff --git a/src/initialize.F90 b/src/initialize.F90 index 3e67ae866..586051a9b 100644 --- a/src/initialize.F90 +++ b/src/initialize.F90 @@ -11,6 +11,7 @@ module initialize use global use input_xml, only: read_input_xml, read_cross_sections_xml, & cells_in_univ_dict, read_plots_xml + use material_header, only: Material use output, only: title, header, write_summary, print_version, & print_usage, write_xs_summary, print_plot, & write_message @@ -107,6 +108,9 @@ contains ! Create linked lists for multiple instances of the same nuclide call same_nuclide_list() + ! Check for fissionable material + call check_mat_fission() + ! Construct unionized energy grid from cross-sections if (grid_method == GRID_UNION) then call time_unionize % start() @@ -897,4 +901,36 @@ contains end subroutine allocate_banks +!=============================================================================== +! CHECK_MAT_FISSION checks material for fissionable nuclides +!=============================================================================== + + subroutine check_mat_fission() + + integer :: i ! Material index counter + integer :: j ! Nuclide index counter + type(Material), pointer :: m => null() + + ! Loop around material + MAT: do i = 1, n_materials + + ! Get material + m => materials(i) + m % fissionable = .false. + + ! Loop around nuclides in material + NUC: do j = 1, m % n_nuclides + + ! Check for fission in nuclide + if (nuclides(m % nuclide(j)) % fissionable) then + m % fissionable = .true. + exit NUC + end if + + end do NUC + + end do MAT + + end subroutine check_mat_fission + end module initialize diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 1869b9709..c024a0f43 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -292,6 +292,9 @@ contains case ('box') external_source % type_space = SRC_SPACE_BOX coeffs_reqd = 6 + case ('fission') + external_source % type_space = SRC_SPACE_FISSION + coeffs_reqd = 6 case ('point') external_source % type_space = SRC_SPACE_POINT coeffs_reqd = 3 diff --git a/src/material_header.F90 b/src/material_header.F90 index cbfd91749..4f996a7e0 100644 --- a/src/material_header.F90 +++ b/src/material_header.F90 @@ -21,6 +21,10 @@ module material_header ! Temporary names read during initialization character(12), allocatable :: names(:) ! isotope names character(12), allocatable :: sab_names(:) ! name of S(a,b) table + + ! Does this material contain fissionable nuclides? + logical :: fissionable + end type Material end module material_header diff --git a/src/source.F90 b/src/source.F90 index 9dcfd0144..d23c90b71 100644 --- a/src/source.F90 +++ b/src/source.F90 @@ -135,6 +135,39 @@ contains end do call p % clear() + case (SRC_SPACE_FISSION) + ! Set particle defaults + call p % initialize() + ! Repeat sampling source location until a good site has been found + found = .false. + do while (.not.found) + ! Coordinates sampled uniformly over a box + p_min = external_source % params_space(1:3) + p_max = external_source % params_space(4:6) + r = (/ (prn(), i = 1,3) /) + site % xyz = p_min + r*(p_max - p_min) + + ! Fill p with needed data + p % coord0 % xyz = site % xyz + p % coord0 % uvw = [ ONE, ZERO, ZERO ] + + ! Now search to see if location exists in geometry + call find_cell(p, found) + if (.not. found) then + num_resamples = num_resamples + 1 + if (num_resamples == MAX_EXTSRC_RESAMPLES) then + message = "Maximum number of external source spatial resamples & + &reached!" + call fatal_error() + end if + cycle + end if + if (.not. materials(p % material) % fissionable) then + found = .false. + call p % initialize() + end if + end do + case (SRC_SPACE_POINT) ! Point source site % xyz = external_source % params_space From a3df011e7c1b319aa6f24921c024b64bfa700c7b Mon Sep 17 00:00:00 2001 From: Bryan Herman Date: Fri, 5 Sep 2014 15:01:56 -0400 Subject: [PATCH 59/71] added documentation for fission box source --- docs/source/usersguide/input.rst | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/docs/source/usersguide/input.rst b/docs/source/usersguide/input.rst index c9aa8cc86..4a92305bc 100644 --- a/docs/source/usersguide/input.rst +++ b/docs/source/usersguide/input.rst @@ -311,6 +311,12 @@ attributes/sub-elements: parallelepiped and the last three of which specify the upper-right corner. Source sites are sampled uniformly through that parallelepiped. + To filter a "box" spatial distribution by fissionable material, specify + "fission" tag instead of "box". The ``parameters`` should be given as six + real numbers, the first three of which specify the lower-left corner of a + parallelepiped and the last three of which specify the upper-right + corner. Source sites are sampled uniformly through that parallelepiped. + For a "point" spatial distribution, ``parameters`` should be given as three real numbers which specify the (x,y,z) location of an isotropic point source From 1159c2f3e963caa94b4ac7a915169d4b15c844c1 Mon Sep 17 00:00:00 2001 From: Bryan Herman Date: Fri, 5 Sep 2014 15:55:33 -0400 Subject: [PATCH 60/71] clear particle after fission sampling --- src/source.F90 | 1 + 1 file changed, 1 insertion(+) diff --git a/src/source.F90 b/src/source.F90 index d23c90b71..d742c7810 100644 --- a/src/source.F90 +++ b/src/source.F90 @@ -167,6 +167,7 @@ contains call p % initialize() end if end do + call p % clear() case (SRC_SPACE_POINT) ! Point source From 7cdb34e2fd362209bd6c4388d738d66486996610 Mon Sep 17 00:00:00 2001 From: Bryan Herman Date: Tue, 9 Sep 2014 09:01:24 -0400 Subject: [PATCH 61/71] moved location where materials are set to fissionable --- src/ace.F90 | 19 +++++++++++++++++++ src/initialize.F90 | 35 ----------------------------------- 2 files changed, 19 insertions(+), 35 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index 58f7fd570..1586c4dc6 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -172,6 +172,25 @@ contains ! Avoid some valgrind leak errors call already_read % clear() + ! Loop around material + MAT: do i = 1, n_materials + + ! Get material + m => materials(i) + + ! Loop around nuclides in material + NUC: do j = 1, m % n_nuclides + + ! Check for fission in nuclide + if (nuclides(m % nuclide(j)) % fissionable) then + m % fissionable = .true. + exit NUC + end if + + end do NUC + + end do MAT + end subroutine read_xs !=============================================================================== diff --git a/src/initialize.F90 b/src/initialize.F90 index 586051a9b..7d4adad49 100644 --- a/src/initialize.F90 +++ b/src/initialize.F90 @@ -108,9 +108,6 @@ contains ! Create linked lists for multiple instances of the same nuclide call same_nuclide_list() - ! Check for fissionable material - call check_mat_fission() - ! Construct unionized energy grid from cross-sections if (grid_method == GRID_UNION) then call time_unionize % start() @@ -901,36 +898,4 @@ contains end subroutine allocate_banks -!=============================================================================== -! CHECK_MAT_FISSION checks material for fissionable nuclides -!=============================================================================== - - subroutine check_mat_fission() - - integer :: i ! Material index counter - integer :: j ! Nuclide index counter - type(Material), pointer :: m => null() - - ! Loop around material - MAT: do i = 1, n_materials - - ! Get material - m => materials(i) - m % fissionable = .false. - - ! Loop around nuclides in material - NUC: do j = 1, m % n_nuclides - - ! Check for fission in nuclide - if (nuclides(m % nuclide(j)) % fissionable) then - m % fissionable = .true. - exit NUC - end if - - end do NUC - - end do MAT - - end subroutine check_mat_fission - end module initialize From deb3934152821e896b99c72fc0da357d0f2c5658 Mon Sep 17 00:00:00 2001 From: Bryan Herman Date: Tue, 9 Sep 2014 09:02:51 -0400 Subject: [PATCH 62/71] default fissionable material to false --- src/material_header.F90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/material_header.F90 b/src/material_header.F90 index 4f996a7e0..fca735fd2 100644 --- a/src/material_header.F90 +++ b/src/material_header.F90 @@ -23,7 +23,7 @@ module material_header character(12), allocatable :: sab_names(:) ! name of S(a,b) table ! Does this material contain fissionable nuclides? - logical :: fissionable + logical :: fissionable = .false. end type Material From 6d65923da28f5aab230cf60e7eedaa88bf6f660a Mon Sep 17 00:00:00 2001 From: Bryan Herman Date: Tue, 9 Sep 2014 09:05:31 -0400 Subject: [PATCH 63/71] accounted for void material --- src/source.F90 | 1 + 1 file changed, 1 insertion(+) diff --git a/src/source.F90 b/src/source.F90 index d742c7810..94d81d506 100644 --- a/src/source.F90 +++ b/src/source.F90 @@ -162,6 +162,7 @@ contains end if cycle end if + if (p % material == MATERIAL_VOID) cycle if (.not. materials(p % material) % fissionable) then found = .false. call p % initialize() From e877f9aba0a994fa06880a2416507f2719569b1f Mon Sep 17 00:00:00 2001 From: Bryan Herman Date: Tue, 9 Sep 2014 09:10:17 -0400 Subject: [PATCH 64/71] fixed variable names when setting materials to fissionable --- src/ace.F90 | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/ace.F90 b/src/ace.F90 index 1586c4dc6..8067439e1 100644 --- a/src/ace.F90 +++ b/src/ace.F90 @@ -173,23 +173,23 @@ contains call already_read % clear() ! Loop around material - MAT: do i = 1, n_materials + MATERIAL_LOOP3: do i = 1, n_materials ! Get material - m => materials(i) + mat => materials(i) ! Loop around nuclides in material - NUC: do j = 1, m % n_nuclides + NUCLIDE_LOOP2: do j = 1, mat % n_nuclides ! Check for fission in nuclide - if (nuclides(m % nuclide(j)) % fissionable) then - m % fissionable = .true. - exit NUC + if (nuclides(mat % nuclide(j)) % fissionable) then + mat % fissionable = .true. + exit NUCLIDE_LOOP2 end if - end do NUC + end do NUCLIDE_LOOP2 - end do MAT + end do MATERIAL_LOOP3 end subroutine read_xs From 39e272cd63b6c6785bb8c9e130f09186770830d4 Mon Sep 17 00:00:00 2001 From: walshjon Date: Tue, 9 Sep 2014 13:18:43 -0400 Subject: [PATCH 65/71] added some checks on resonance scattering energy bounds and in test problem python script --- src/input_xml.F90 | 14 +++++++++++++- .../test_resonance_scattering.py | 10 ++++++---- 2 files changed, 19 insertions(+), 5 deletions(-) diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 7132d18e6..9b8b1a3c1 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -840,12 +840,24 @@ contains call get_node_value(node_scatterer, "E_min", & nuclides_0K(i) % E_min) end if - + + ! check that E_min is non-negative + if (E_min < ZERO) then + message = "Lower resonance scattering energy bound is negative" + call fatal_error() + end if + if (check_for_node(node_scatterer, "E_max")) then call get_node_value(node_scatterer, "E_max", & nuclides_0K(i) % E_max) end if + ! check that E_max is not less than E_min + if (E_max < E_min) then + message = "Lower resonance scattering energy bound exceeds upper" + call fatal_error() + end if + nuclides_0K(i) % nuclide = trim(nuclides_0K(i) % nuclide) nuclides_0K(i) % scheme = trim(nuclides_0K(i) % scheme) call lower_case(nuclides_0K(i) % scheme) diff --git a/tests/test_resonance_scattering/test_resonance_scattering.py b/tests/test_resonance_scattering/test_resonance_scattering.py index bcc3f8a81..6fdbf8745 100644 --- a/tests/test_resonance_scattering/test_resonance_scattering.py +++ b/tests/test_resonance_scattering/test_resonance_scattering.py @@ -51,7 +51,9 @@ if __name__ == '__main__': raise Exception('Must specify OpenMC executable from command line with --exe.') # run tests - test_run() - test_created_statepoint() - test_results() - teardown() + try: + test_run() + test_created_statepoint() + test_results() + finally: + teardown() From 20cffb0c4a850ab97c8262c86734d2f566549b03 Mon Sep 17 00:00:00 2001 From: walshjon Date: Tue, 9 Sep 2014 18:47:44 -0400 Subject: [PATCH 66/71] handle case with neutron being in the lowest energy grid bin or below --- src/physics.F90 | 21 ++++++++++++++++----- 1 file changed, 16 insertions(+), 5 deletions(-) diff --git a/src/physics.F90 b/src/physics.F90 index ba317f5fd..32d317567 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -884,13 +884,24 @@ contains i_E_up = nuc % grid_index_0K(union_grid_index) ! interpolate xs CDF since we're not exactly at the energy indices - m = (nuc % xs_cdf(i_E_low) - nuc % xs_cdf(i_E_low - 1)) & - & / (nuc % energy_0K(i_E_low + 1) - nuc % energy_0K(i_E_low)) - cdf_low = nuc % xs_cdf(i_E_low - 1) + m * (E_low - nuc % energy_0K(i_E_low)) - if (i_E_low == 1) cdf_low = ZERO + ! cdf value at lower bound attainable energy + if (i_E_low > 1) then + m = (nuc % xs_cdf(i_E_low) - nuc % xs_cdf(i_E_low - 1)) & + & / (nuc % energy_0K(i_E_low + 1) - nuc % energy_0K(i_E_low)) + cdf_low = nuc % xs_cdf(i_E_low - 1) & + & + m * (E_low - nuc % energy_0K(i_E_low)) + else + m = nuc % xs_cdf(i_E_low) & + & / (nuc % energy_0K(i_E_low + 1) - nuc % energy_0K(i_E_low)) + cdf_low = m * (E_low - nuc % energy_0K(i_E_low)) + if (E_low <= nuc % energy_0K(1)) cdf_low = ZERO + end if + + ! cdf value at upper bound attainable energy m = (nuc % xs_cdf(i_E_up) - nuc % xs_cdf(i_E_up - 1)) & & / (nuc % energy_0K(i_E_up + 1) - nuc % energy_0K(i_E_up)) - cdf_up = nuc % xs_cdf(i_E_up - 1) + m * (E_up - nuc % energy_0K(i_E_up)) + cdf_up = nuc % xs_cdf(i_E_up - 1) & + & + m * (E_up - nuc % energy_0K(i_E_up)) ! values used to sample the Maxwellian E_mode = kT From 43dafeec32614e30ba29355a3aeab1166708b992 Mon Sep 17 00:00:00 2001 From: Bryan Herman Date: Wed, 10 Sep 2014 09:19:38 -0400 Subject: [PATCH 67/71] if in void material resample particle site and moved particle initialize for initial source in fission regions --- src/source.F90 | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/src/source.F90 b/src/source.F90 index 94d81d506..c501b633b 100644 --- a/src/source.F90 +++ b/src/source.F90 @@ -136,11 +136,12 @@ contains call p % clear() case (SRC_SPACE_FISSION) - ! Set particle defaults - call p % initialize() ! Repeat sampling source location until a good site has been found found = .false. do while (.not.found) + ! Set particle defaults + call p % initialize() + ! Coordinates sampled uniformly over a box p_min = external_source % params_space(1:3) p_max = external_source % params_space(4:6) @@ -162,11 +163,8 @@ contains end if cycle end if - if (p % material == MATERIAL_VOID) cycle - if (.not. materials(p % material) % fissionable) then - found = .false. - call p % initialize() - end if + if (p % material == MATERIAL_VOID) found = .false. + if (.not. materials(p % material) % fissionable) found = .false. end do call p % clear() From 9e8c7531c5cf17544a92aef2042e71149dc93142 Mon Sep 17 00:00:00 2001 From: Bryan Herman Date: Wed, 10 Sep 2014 09:23:03 -0400 Subject: [PATCH 68/71] must cycle when encountering material void when performing initial fission source box --- src/source.F90 | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/source.F90 b/src/source.F90 index c501b633b..5f928436b 100644 --- a/src/source.F90 +++ b/src/source.F90 @@ -163,7 +163,10 @@ contains end if cycle end if - if (p % material == MATERIAL_VOID) found = .false. + if (p % material == MATERIAL_VOID) then + found = .false. + cycle + end if if (.not. materials(p % material) % fissionable) found = .false. end do call p % clear() From 4f8634680e04ab0144679c0a89d40d4ea8afb3f8 Mon Sep 17 00:00:00 2001 From: walshjon Date: Wed, 10 Sep 2014 12:03:38 -0400 Subject: [PATCH 69/71] only use nuclide grids for resonance scattering --- src/ace_header.F90 | 4 ---- src/cross_section.F90 | 39 +++++++++++++----------------------- src/energy_grid.F90 | 18 ----------------- src/input_xml.F90 | 4 ++-- src/physics.F90 | 46 +++++++++++++++++++++++++++++++++---------- 5 files changed, 52 insertions(+), 59 deletions(-) diff --git a/src/ace_header.F90 b/src/ace_header.F90 index c881a559d..b0fec99b6 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -117,7 +117,6 @@ module ace_header character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c character(16) :: scheme ! target velocity sampling scheme integer :: n_grid_0K ! number of 0K energy grid points - integer, allocatable :: grid_index_0K(:) ! pointers to union grid real(8), allocatable :: energy_0K(:) ! energy grid for 0K xs real(8), allocatable :: elastic_0K(:) ! Microscopic elastic cross section real(8), allocatable :: xs_cdf(:) ! CDF of v_rel times cross section @@ -372,9 +371,6 @@ module ace_header if (allocated(this % grid_index)) & deallocate(this % grid_index) - - if (allocated(this % grid_index_0K)) & - deallocate(this % grid_index_0K) if (allocated(this % energy)) & deallocate(this % energy, this % total, this % elastic, & diff --git a/src/cross_section.F90 b/src/cross_section.F90 index 1c6ed8ae8..0620cf11f 100644 --- a/src/cross_section.F90 +++ b/src/cross_section.F90 @@ -527,37 +527,26 @@ contains real(8) :: xs_out ! 0K xs at trial energy ! Determine index on nuclide energy grid - select case (grid_method) - case (GRID_UNION) - ! If we're using the unionized grid with pointers, finding the index on - ! the nuclide energy grid is as simple as looking up the pointer - - call find_energy_index(E) - i_grid = nuc % grid_index_0K(union_grid_index) - - case (GRID_NUCLIDE) - ! If we're not using the unionized grid, we have to do a binary search on - ! the nuclide energy grid in order to determine which points to - ! interpolate between - - if (E < nuc % energy(1)) then - i_grid = 1 - elseif (E > nuc % energy(nuc % n_grid)) then - i_grid = nuc % n_grid - 1 - else - i_grid = binary_search(nuc % energy, nuc % n_grid, E) - end if - - end select + if (E < nuc % energy_0K(1)) then + i_grid = 1 + elseif (E > nuc % energy_0K(nuc % n_grid_0K)) then + i_grid = nuc % n_grid_0K - 1 + else + i_grid = binary_search(nuc % energy_0K, nuc % n_grid_0K, E) + end if ! check for rare case where two energy points are the same - if (nuc % energy_0K(i_grid) == nuc % energy_0K(i_grid+1)) i_grid = i_grid + 1 + if (nuc % energy_0K(i_grid) == nuc % energy_0K(i_grid+1)) then + i_grid = i_grid + 1 + end if ! calculate interpolation factor - f = (E - nuc%energy_0K(i_grid))/(nuc%energy_0K(i_grid+1) - nuc%energy_0K(i_grid)) + f = (E - nuc % energy_0K(i_grid)) & + & / (nuc % energy_0K(i_grid + 1) - nuc % energy_0K(i_grid)) ! Calculate microscopic nuclide elastic cross section - xs_out = (ONE - f) * nuc % elastic_0K(i_grid) + f * nuc % elastic_0K(i_grid+1) + xs_out = (ONE - f) * nuc % elastic_0K(i_grid) & + & + f * nuc % elastic_0K(i_grid + 1) end function elastic_xs_0K diff --git a/src/energy_grid.F90 b/src/energy_grid.F90 index 642b86b10..a38a305d3 100644 --- a/src/energy_grid.F90 +++ b/src/energy_grid.F90 @@ -147,24 +147,6 @@ contains end if nuc % grid_index(j) = index_e - 1 end do - - ! set pointers for 0K energy grid to the unionized grid - if (nuc % resonant) then - allocate(nuc % grid_index_0K(n_grid)) - - index_e = 1 - energy = nuc % energy_0K(index_e) - - do j = 1, n_grid - union_energy = e_grid(j) - if (union_energy >= energy .and. index_e < nuc % n_grid_0K) then - index_e = index_e + 1 - energy = nuc % energy_0K(index_e) - end if - nuc % grid_index_0K(j) = index_e - 1 - end do - end if - end do end subroutine grid_pointers diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 9b8b1a3c1..27995597c 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -842,7 +842,7 @@ contains end if ! check that E_min is non-negative - if (E_min < ZERO) then + if (nuclides_0K(i) % E_min < ZERO) then message = "Lower resonance scattering energy bound is negative" call fatal_error() end if @@ -853,7 +853,7 @@ contains end if ! check that E_max is not less than E_min - if (E_max < E_min) then + if (nuclides_0K(i) % E_max < nuclides_0K(i) % E_min) then message = "Lower resonance scattering energy bound exceeds upper" call fatal_error() end if diff --git a/src/physics.F90 b/src/physics.F90 index 32d317567..e0fbf80d2 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -835,13 +835,26 @@ contains E_red = sqrt((awr * E) / kT) E_low = (((E_red - 4.0_8)**2) * kT) / awr E_up = (((E_red + 4.0_8)**2) * kT) / awr - + ! find lower and upper energy bound indices - call find_energy_index(E_low) - i_E_low = nuc % grid_index_0K(union_grid_index) - call find_energy_index(E_up) - i_E_up = nuc % grid_index_0K(union_grid_index) - + ! lower index + if (E_low < nuc % energy_0K(1)) then + i_E_low = 1 + elseif (E_low > nuc % energy_0K(nuc % n_grid_0K)) then + i_E_low = nuc % n_grid_0K - 1 + else + i_E_low = binary_search(nuc % energy_0K, nuc % n_grid_0K, E_low) + end if + + ! upper index + if (E_up < nuc % energy_0K(1)) then + i_E_up = 1 + elseif (E_up > nuc % energy_0K(nuc % n_grid_0K)) then + i_E_up = nuc % n_grid_0K - 1 + else + i_E_up = binary_search(nuc % energy_0K, nuc % n_grid_0K, E_up) + end if + ! interpolate xs since we're not exactly at the energy indices xs_low = nuc % elastic_0K(i_E_low) m = (nuc % elastic_0K(i_E_low + 1) - xs_low) & @@ -878,10 +891,23 @@ contains E_up = (((E_red + 4.0_8)**2) * kT) / awr ! find lower and upper energy bound indices - call find_energy_index(E_low) - i_E_low = nuc % grid_index_0K(union_grid_index) - call find_energy_index(E_up) - i_E_up = nuc % grid_index_0K(union_grid_index) + ! lower index + if (E_low < nuc % energy_0K(1)) then + i_E_low = 1 + elseif (E_low > nuc % energy_0K(nuc % n_grid_0K)) then + i_E_low = nuc % n_grid_0K - 1 + else + i_E_low = binary_search(nuc % energy_0K, nuc % n_grid_0K, E_low) + end if + + ! upper index + if (E_up < nuc % energy_0K(1)) then + i_E_up = 1 + elseif (E_up > nuc % energy_0K(nuc % n_grid_0K)) then + i_E_up = nuc % n_grid_0K - 1 + else + i_E_up = binary_search(nuc % energy_0K, nuc % n_grid_0K, E_up) + end if ! interpolate xs CDF since we're not exactly at the energy indices ! cdf value at lower bound attainable energy From 4d10704a8771d25537e000c1e6e7195a061699ca Mon Sep 17 00:00:00 2001 From: walshjon Date: Wed, 10 Sep 2014 11:35:09 -0700 Subject: [PATCH 70/71] updated resonance scattering test --- tests/test_resonance_scattering/results_true.dat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_resonance_scattering/results_true.dat b/tests/test_resonance_scattering/results_true.dat index 2649c4414..62b0ac223 100644 --- a/tests/test_resonance_scattering/results_true.dat +++ b/tests/test_resonance_scattering/results_true.dat @@ -1,2 +1,2 @@ k-combined: -6.822440E-02 6.306868E-04 +6.452021E-02 1.738736E-03 From 3a9f2268def5f2354069f8d5ea9d78a4f76491ca Mon Sep 17 00:00:00 2001 From: walshjon Date: Wed, 10 Sep 2014 12:20:58 -0700 Subject: [PATCH 71/71] do not add 0 K energy points to union grid --- docs/source/usersguide/input.rst | 6 +++--- src/ace_header.F90 | 4 ++-- src/energy_grid.F90 | 3 --- src/physics.F90 | 5 ++--- 4 files changed, 7 insertions(+), 11 deletions(-) diff --git a/docs/source/usersguide/input.rst b/docs/source/usersguide/input.rst index f50c7ff21..c22008b79 100644 --- a/docs/source/usersguide/input.rst +++ b/docs/source/usersguide/input.rst @@ -274,7 +274,7 @@ attributes or sub-elements: of the nuclide to which a resonance scattering treatment is to be applied. The ``method`` attribute gives the type of resonance scattering treatment that is to be applied to the ``nuclide``. Acceptable inputs - none of - which are case-sensitive - for the ``method`` attribute are ``ARTS``, + which are case-sensitive - for the ``method`` attribute are ``ARES``, ``CXS``, ``WCM``, and ``DBRC``. Descriptions of each of these methods are documented here_. The ``xs_label`` attribute gives the label for the cross section data of the ``nuclide`` at a given temperature. The @@ -291,7 +291,7 @@ attributes or sub-elements: U-238 - ARTS + ARES 92238.72c 92238.00c 5.0e-6 @@ -317,7 +317,7 @@ attributes or sub-elements: be specified, each corresponding to a single nuclide at a single temperature. - *Defaults*: None (scatterer), ARTS (method), 0.01 eV (E_min), 1.0 keV (E_max) + *Defaults*: None (scatterer), ARES (method), 0.01 eV (E_min), 1.0 keV (E_max) ```` Element ---------------------- diff --git a/src/ace_header.F90 b/src/ace_header.F90 index b0fec99b6..6d339891c 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -159,14 +159,14 @@ module ace_header end type Nuclide !=============================================================================== -! NUCLIDE_0K temporarily contains all 0K cross section data and other parameters +! NUCLIDE0K temporarily contains all 0K cross section data and other parameters ! needed to treat resonance scattering before transferring them to NUCLIDE !=============================================================================== type Nuclide0K character(10) :: nuclide ! name of nuclide, e.g. U-238 - character(16) :: scheme = 'arts' ! target velocity sampling scheme + character(16) :: scheme = 'ares' ! target velocity sampling scheme character(10) :: name ! name of nuclide, e.g. 92235.03c character(10) :: name_0K ! name of 0K nuclide, e.g. 92235.00c real(8) :: E_min = 0.01e-6 ! lower cutoff energy for res scattering diff --git a/src/energy_grid.F90 b/src/energy_grid.F90 index a38a305d3..66b95be0d 100644 --- a/src/energy_grid.F90 +++ b/src/energy_grid.F90 @@ -28,9 +28,6 @@ contains do i = 1, n_nuclides_total nuc => nuclides(i) call add_grid_points(list, nuc % energy) - - ! add 0K points to the grid - if (nuc % resonant) call add_grid_points(list, nuc % energy_0K) end do ! Set size of unionized energy grid diff --git a/src/physics.F90 b/src/physics.F90 index e0fbf80d2..04cc66afa 100644 --- a/src/physics.F90 +++ b/src/physics.F90 @@ -2,8 +2,7 @@ module physics use ace_header, only: Nuclide, Reaction, DistEnergy use constants - use cross_section, only: elastic_xs_0K, find_energy_index, & - union_grid_index + use cross_section, only: elastic_xs_0K use endf, only: reaction_name use error, only: fatal_error, warning use fission, only: nu_total, nu_delayed @@ -885,7 +884,7 @@ contains if (.not. reject) exit end do - case ('arts') + case ('ares') E_red = sqrt((awr * E) / kT) E_low = (((E_red - 4.0_8)**2) * kT) / awr E_up = (((E_red + 4.0_8)**2) * kT) / awr