From c0298c9dbba2adaa72052fbc96831faeca837950 Mon Sep 17 00:00:00 2001 From: Alexander Maryewski Date: Tue, 16 Jun 2026 15:31:45 +0200 Subject: [PATCH 1/8] implement SAP guess into slateratom; now default --- slateratom/lib/CMakeLists.txt | 1 + slateratom/lib/hamiltonian.f90 | 12 +- slateratom/lib/sap.f90 | 2303 +++++++++++++++++ slateratom/prog/main.F90 | 4 +- .../HYB-B3LYP/Non-Relativistic/_N-C.skf | 8 +- .../HYB-B3LYP/Non-Relativistic/_N-N.skf | 10 +- 6 files changed, 2326 insertions(+), 12 deletions(-) create mode 100644 slateratom/lib/sap.f90 diff --git a/slateratom/lib/CMakeLists.txt b/slateratom/lib/CMakeLists.txt index 03df19ba..54d99018 100644 --- a/slateratom/lib/CMakeLists.txt +++ b/slateratom/lib/CMakeLists.txt @@ -23,6 +23,7 @@ set(sources-f90 mixer.f90 numerical_differentiation.f90 output.f90 + sap.f90 total_energy.f90 utilities.f90 zora_routines.f90) diff --git a/slateratom/lib/hamiltonian.f90 b/slateratom/lib/hamiltonian.f90 index dab8d521..3ac4149c 100644 --- a/slateratom/lib/hamiltonian.f90 +++ b/slateratom/lib/hamiltonian.f90 @@ -176,8 +176,16 @@ subroutine build_hamiltonian(pMixer, iScf, tt, uu, nuc, vconf, jj, kk, kk_lr, pp end if ! build mixer input - pot_new(1, :,:,:) = - real(nuc, dp) * uu + j_matrix - k_matrix(1, :,:,:) - pot_new(2, :,:,:) = - real(nuc, dp) * uu + j_matrix - k_matrix(2, :,:,:) + if (iScf /= 0) then + pot_new(1, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(1, :,:,:) + pot_new(2, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(2, :,:,:) + else + pot_new(1, :,:,:) = -k_matrix(1, :,:,:) + pot_new(2, :,:,:) = -k_matrix(2, :,:,:) + ! if Thomas-Fermi guess is used: + ! pot_new(1, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(1, :,:,:) + ! pot_new(2, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(2, :,:,:) + end if ! mixer allocate(pot_diff, mold=pot_old) diff --git a/slateratom/lib/sap.f90 b/slateratom/lib/sap.f90 new file mode 100644 index 00000000..0e8fe73f --- /dev/null +++ b/slateratom/lib/sap.f90 @@ -0,0 +1,2303 @@ +!> Module for atomic guess through superposition of atomic potentials +!! (SAP) method + +module sap + + !> Reference: + !! Susi Lehtola, Lucas Visscher, Eberhard Engel; + !! Efficient implementation of the superposition of atomic potentials + !! initial guess for electronic structure calculations + !! in Gaussian basis sets. + !! J. Chem. Phys. 14 April 2020; 152 (14): 144105. + !! https://doi.org/10.1063/5.0004046 + !! + !! used data is labeled helfem_large.dirac in the SI of the paper + + use common_accuracy, only: dp + use common_message, only: error + + implicit none + private + + public :: sap_start_pot + +contains + + !> Compute SAP potential for an atom on a grid. + subroutine sap_start_pot(abcissa, nuc, v) + + !> numerical integration abcissas + real(dp), intent(in) :: abcissa(:) + + !> nuclear charge, i.e. atomic number + integer, intent(in) :: nuc + + !> xc potential on grid for two spin channels v(:, 1) and v(:, 2) + real(dp), intent(out) :: v(:, :) + + !! exp. index + integer :: nexp + + !! effective charge + real(dp), allocatable :: zeff(:) + + !! tabulated SAP data (exponents, coefficients) + real(dp), allocatable :: sap_data(:, :) + + allocate(zeff, mold=abcissa) + zeff = 0.0_dp + + v(:,:) = 0.0_dp + + call get_sap_data(nuc, sap_data) + + ! compute effective charge + do nexp = 1, size(sap_data, dim=1) + zeff(:) = zeff(:) + sap_data(nexp, 2) * erfc(sqrt(sap_data(nexp, 1)) * abcissa) + end do + + v(:, 1) = v(:, 1) + zeff / abcissa + v(:, 2) = v(:, 1) + + deallocate(sap_data) + deallocate(zeff) + + end subroutine sap_start_pot + + + !> Get tabulated SAP data array + subroutine get_sap_data(Natom, out) + + !> nuclear charge of atom + integer, intent(in) :: Natom + + !> output array + real(dp), intent(out), allocatable:: out(:, :) + + select case (Natom) + case (1) + allocate(out(4, 2)) + out(:,:) = transpose(reshape([[0.04268788542106363, -0.4185582672035864],& + [0.08366825542528471, -0.5962131922279497],& + [0.163989780633558, 1.524537907893517],& + [0.3214199700417737, -1.509766448461981]],& + shape=[2, 4])) + case (2) + allocate(out(5, 2)) + out(:,:) = transpose(reshape([[0.08366825542528471, -1.355205479616188],& + [0.163989780633558, 2.055414703345832],& + [0.3214199700417737, -3.585641909762671],& + [0.6299831412818762, 3.577647758042076],& + [1.234766956912478, -2.692215072009049]],& + shape=[2, 5])) + case (3) + allocate(out(9, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.7812202443437855],& + [0.02177953337809369, 0.7878101197566139],& + [0.04268788542106363, -1.834061208952335],& + [0.08366825542528471, 3.144340503349667],& + [0.163989780633558, -5.862783425312955],& + [0.3214199700417737, 7.556086712982506],& + [0.6299831412818762, -9.186191175249405],& + [1.234766956912478, 7.028106110417866],& + [2.420143235548455, -3.852087392648173]],& + shape=[2, 9])) + case (4) + allocate(out(9, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.684101067949086],& + [0.04268788542106363, 2.010666946873243],& + [0.08366825542528471, -3.766492405644385],& + [0.163989780633558, 5.218894453777466],& + [0.3214199700417737, -8.457585407944862],& + [0.6299831412818762, 10.28838749043643],& + [1.234766956912478, -11.26269935470191],& + [2.420143235548455, 7.400723657789058],& + [4.743480741674971, -3.747794312635961]],& + shape=[2, 9])) + case (5) + allocate(out(11, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -1.000032957054088],& + [0.02177953337809369, 1.724570476113513],& + [0.04268788542106363, -3.39669319935274],& + [0.08366825542528471, 3.536343834137369],& + [0.163989780633558, -5.306160429419833],& + [0.3214199700417737, 5.143829342290701],& + [0.6299831412818762, -7.905614915624028],& + [1.234766956912478, 9.050180592370452],& + [2.420143235548455, -9.910984211092],& + [4.743480741674971, 6.27473211862889],& + [9.297222253682943, -3.210170650998236]],& + shape=[2, 11])) + case (6) + allocate(out(9, 2)) + out(:,:) = transpose(reshape([[0.04268788542106363, -1.261992879455647],& + [0.08366825542528471, 1.856334428972332],& + [0.163989780633558, -3.633981649269117],& + [0.3214199700417737, 3.953077307669446],& + [0.6299831412818762, -8.253920026065316],& + [1.234766956912478, 7.178058194345795],& + [2.420143235548455, -8.611687745898962],& + [4.743480741674971, 6.945998759241775],& + [9.297222253682943, -4.171886389540305]],& + shape=[2, 9])) + case (7) + allocate(out(9, 2)) + out(:,:) = transpose(reshape([[0.04268788542106363, -1.052755375898414],& + [0.08366825542528471, 0.8940734185162],& + [0.163989780633558, -2.897407143755117],& + [0.3214199700417737, 3.934491195715964],& + [0.6299831412818762, -8.398524643387645],& + [1.234766956912478, 7.50688491249457],& + [2.420143235548455, -10.11875403433805],& + [4.743480741674971, 8.213310290622758],& + [9.297222253682943, -5.081318619970261]],& + shape=[2, 9])) + case (8) + allocate(out(11, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.303093470731824],& + [0.04268788542106363, 2.680316414385743],& + [0.08366825542528471, -4.956605911003862],& + [0.163989780633558, 5.393036064349872],& + [0.3214199700417737, -7.334251391635917],& + [0.6299831412818762, 6.169044227252016],& + [1.234766956912478, -10.38518856556038],& + [2.420143235548455, 8.253574505710276],& + [4.743480741674971, -8.77926564484369],& + [9.297222253682943, 5.973193470417755],& + [18.22255561721856, -3.710759698339984]],& + shape=[2, 11])) + case (9) + allocate(out(10, 2)) + out(:,:) = transpose(reshape([[0.04268788542106363, -0.8534547253765368],& + [0.08366825542528471, 0.4317019303168763],& + [0.163989780633558, -1.113489109611692],& + [0.3214199700417737, -0.3972697870995034],& + [0.6299831412818762, 0.07449690638532047],& + [1.234766956912478, -5.779926691142464],& + [2.420143235548455, 4.125841244924231],& + [4.743480741674971, -7.521000012122386],& + [9.297222253682943, 6.513433162788715],& + [18.22255561721856, -4.480332919062562]],& + shape=[2, 10])) + case (10) + allocate(out(9, 2)) + out(:,:) = transpose(reshape([[0.08366825542528471, -1.902350849093636],& + [0.163989780633558, 2.783781029778766],& + [0.3214199700417737, -5.499603264208417],& + [0.6299831412818762, 6.158487736014649],& + [1.234766956912478, -11.69101849943399],& + [2.420143235548455, 8.699803143157624],& + [4.743480741674971, -12.7073407022981],& + [9.297222253682943, 10.11627001053421],& + [18.22255561721856, -5.958028604451101]],& + shape=[2, 9])) + case (11) + allocate(out(12, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.9168342651105377],& + [0.02177953337809369, 0.7158732077805325],& + [0.04268788542106363, -0.7548534333291173],& + [0.08366825542528471, -0.1175181805956527],& + [0.163989780633558, 0.03194724798959214],& + [0.3214199700417737, -2.168022868048865],& + [0.6299831412818762, 1.898600546119269],& + [1.234766956912478, -6.903178811480757],& + [2.420143235548455, 6.636541098385351],& + [4.743480741674971, -14.48740461794659],& + [9.297222253682943, 12.1209366263065],& + [18.22255561721856, -7.056086550069722]],& + shape=[2, 12])) + case (12) + allocate(out(12, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.944302301131529],& + [0.04268788542106363, 4.613997280459444],& + [0.08366825542528471, -6.272272958543908],& + [0.163989780633558, 5.516111563774757],& + [0.3214199700417737, -4.967518429970369],& + [0.6299831412818762, 1.552244046761189],& + [1.234766956912478, -3.974227231810801],& + [2.420143235548455, 0.08404480060562491],& + [4.743480741674971, -2.36661117587937],& + [9.297222253682943, -4.010052213154268],& + [18.22255561721856, 4.803185159398708],& + [35.71620900974838, -4.034598540509478]],& + shape=[2, 12])) + case (13) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.5909439250651047],& + [0.011112006825558, 0.5722753595107974],& + [0.02177953337809369, -1.34434200878718],& + [0.04268788542106363, 0.5877102622503116],& + [0.08366825542528471, -1.546703855934538],& + [0.163989780633558, -0.01306685495728743],& + [0.3214199700417737, -1.01538781158888],& + [0.6299831412818762, 0.3357770781040017],& + [1.234766956912478, -3.547210661658028],& + [2.420143235548455, -1.474410769107635],& + [4.743480741674971, 1.240931189822732],& + [9.297222253682943, -8.96333019839949],& + [18.22255561721856, 8.010281154656695],& + [35.71620900974838, -5.251578958846395]],& + shape=[2, 14])) + case (14) + allocate(out(12, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -0.8127697353011172],& + [0.04268788542106363, 0.2540161869455915],& + [0.08366825542528471, -0.8260441653692396],& + [0.163989780633558, -0.7042284475028282],& + [0.3214199700417737, -2.552601511764806],& + [0.6299831412818762, -1.505396562657552],& + [1.234766956912478, 3.303393574256916],& + [2.420143235548455, -9.690376613114495],& + [4.743480741674971, 9.045648330647964],& + [9.297222253682943, -15.49272349011153],& + [18.22255561721856, 11.44490882809623],& + [35.71620900974838, -6.463826394125135]],& + shape=[2, 12])) + case (15) + allocate(out(12, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -0.5992678117117975],& + [0.04268788542106363, -0.5639590451519325],& + [0.08366825542528471, -0.3279153039984521],& + [0.163989780633558, -1.126289570398512],& + [0.3214199700417737, -0.9332405743480194],& + [0.6299831412818762, -4.421751029323786],& + [1.234766956912478, 6.871837385580875],& + [2.420143235548455, -15.16434673283948],& + [4.743480741674971, 15.45938829617808],& + [9.297222253682943, -20.83107788400957],& + [18.22255561721856, 14.13607957604108],& + [35.71620900974838, -7.499457306018485]],& + shape=[2, 12])) + case (16) + allocate(out(13, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.748811040801229],& + [0.04268788542106363, 2.845631621603388],& + [0.08366825542528471, -5.392239935230464],& + [0.163989780633558, 5.040648057358339],& + [0.3214199700417737, -7.884977125562727],& + [0.6299831412818762, 2.485891971737146],& + [1.234766956912478, -2.994288264773786],& + [2.420143235548455, -0.1290586609393358],& + [4.743480741674971, -5.32780085131526],& + [9.297222253682943, 3.837245954200625],& + [18.22255561721856, -9.305896442849189],& + [35.71620900974838, 6.987646126188338],& + [70.00376965910681, -4.413991409615846]],& + shape=[2, 13])) + case (17) + allocate(out(12, 2)) + out(:,:) = transpose(reshape([[0.04268788542106363, -2.636824076374978],& + [0.08366825542528471, 3.893888689319283],& + [0.163989780633558, -6.755512725554581],& + [0.3214199700417737, 5.247693471188541],& + [0.6299831412818762, -10.81530330848182],& + [1.234766956912478, 6.393424695415888],& + [2.420143235548455, -5.076906891306862],& + [4.743480741674971, -3.899564246763475],& + [9.297222253682943, 4.646057634497993],& + [18.22255561721856, -11.24528831912903],& + [35.71620900974838, 8.283061239490053],& + [70.00376965910681, -5.034726162301013]],& + shape=[2, 12])) + case (18) + allocate(out(12, 2)) + out(:,:) = transpose(reshape([[0.04268788542106363, -1.465912932323135],& + [0.08366825542528471, 0.8208771993740811],& + [0.163989780633558, -2.222161542420508],& + [0.3214199700417737, 0.2881619631662033],& + [0.6299831412818762, -5.233347484027036],& + [1.234766956912478, -2.322904476779513],& + [2.420143235548455, 4.629048535309266],& + [4.743480741674971, -12.710690271575],& + [9.297222253682943, 11.59485676488839],& + [18.22255561721856, -16.11130312993191],& + [35.71620900974838, 10.59347901405999],& + [70.00376965910681, -5.860103639740828]],& + shape=[2, 12])) + case (19) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -1.868893032172494],& + [0.02177953337809369, 3.078620213603926],& + [0.04268788542106363, -4.31582827114562],& + [0.08366825542528471, 3.423672902305952],& + [0.163989780633558, -3.997059524144788],& + [0.3214199700417737, -0.6914836289797677],& + [0.6299831412818762, -0.4589081831509247],& + [1.234766956912478, -8.944512780741206],& + [2.420143235548455, 9.727343792110332],& + [4.743480741674971, -15.93850292658317],& + [9.297222253682943, 13.50298732925148],& + [18.22255561721856, -17.47155213092628],& + [35.71620900974838, 11.28918729657016],& + [70.00376965910681, -6.335071055997602]],& + shape=[2, 14])) + case (20) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -1.52525767346701],& + [0.02177953337809369, 0.7075816656063125],& + [0.04268788542106363, -0.832417261160117],& + [0.08366825542528471, -0.4449924404343619],& + [0.163989780633558, 1.290201511646956],& + [0.3214199700417737, -6.566388854744218],& + [0.6299831412818762, 3.164121788609918],& + [1.234766956912478, -9.190243014527368],& + [2.420143235548455, 6.880546056716412],& + [4.743480741674971, -12.15471686268575],& + [9.297222253682943, 10.25346390275809],& + [18.22255561721856, -15.724817379858],& + [35.71620900974838, 10.69684514173423],& + [70.00376965910681, -6.553926580195096]],& + shape=[2, 14])) + case (21) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.8552034009326803],& + [0.011112006825558, 0.9627373355381224],& + [0.02177953337809369, -2.500977194512416],& + [0.04268788542106363, 2.03459082563495],& + [0.08366825542528471, -3.921158842204022],& + [0.163989780633558, 3.045579381818243],& + [0.3214199700417737, -4.590542378326063],& + [0.6299831412818762, -1.311264557618415],& + [1.234766956912478, -4.090548139967723],& + [2.420143235548455, 1.804400855267886],& + [4.743480741674971, -8.217338427959476],& + [9.297222253682943, 7.726204846054316],& + [18.22255561721856, -14.76115518511506],& + [35.71620900974838, 10.59653780347435],& + [70.00376965910681, -6.921862921152012]],& + shape=[2, 15])) + case (22) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.8063277009968317],& + [0.02177953337809369, 0.73311399546742],& + [0.04268788542106363, -1.492087839801115],& + [0.08366825542528471, 0.7256488069106126],& + [0.163989780633558, -2.471993486678912],& + [0.3214199700417737, -1.449695436956972],& + [0.6299831412818762, -0.4657828277959197],& + [1.234766956912478, -8.171648535630084],& + [2.420143235548455, 3.687349068954063],& + [4.743480741674971, -8.708827288268367],& + [9.297222253682943, 8.234626300472883],& + [18.22255561721856, -15.78979951803922],& + [35.71620900974838, 11.50842548951914],& + [70.00376965910681, -7.533001027156701]],& + shape=[2, 14])) + case (23) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.686619506929702],& + [0.04268788542106363, 3.188741842070385],& + [0.08366825542528471, -5.148078081609128],& + [0.163989780633558, 4.15394079318321],& + [0.3214199700417737, -6.74895392568942],& + [0.6299831412818762, 1.939840487302718],& + [1.234766956912478, -7.605838704002963],& + [2.420143235548455, -3.538753213426389],& + [4.743480741674971, 4.441538538027089],& + [9.297222253682943, -11.08003329409985],& + [18.22255561721856, 8.452894140820717],& + [35.71620900974838, -12.62985983394901],& + [70.00376965910681, 8.13432300137356],& + [137.2073885318493, -4.873142243071214]],& + shape=[2, 14])) + case (24) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.106144823921113],& + [0.04268788542106363, 3.980829489885537],& + [0.08366825542528471, -5.994532061338305],& + [0.163989780633558, 4.851140769250378],& + [0.3214199700417737, -7.409478412713725],& + [0.6299831412818762, 2.619964972185699],& + [1.234766956912478, -7.158408840565244],& + [2.420143235548455, -5.550860529532656],& + [4.743480741674971, 5.046611120415037],& + [9.297222253682943, -10.7286066434317],& + [18.22255561721856, 7.932173420398613],& + [35.71620900974838, -12.64185859471036],& + [70.00376965910681, 8.319026248762384],& + [137.2073885318493, -5.159856114684544]],& + shape=[2, 14])) + case (25) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.6340877213818601],& + [0.02177953337809369, -0.5089406782436754],& + [0.04268788542106363, -0.1943858422259837],& + [0.08366825542528471, 0.02777538878490304],& + [0.163989780633558, -1.064093356759258],& + [0.3214199700417737, -0.8895238627010258],& + [0.6299831412818762, -3.45552763478554],& + [1.234766956912478, -4.444926846008457],& + [2.420143235548455, -1.699175533503876],& + [4.743480741674971, -9.113211921183392],& + [9.297222253682943, 12.70362931335694],& + [18.22255561721856, -21.76230917967041],& + [35.71620900974838, 15.87959512264206],& + [70.00376965910681, -9.844817248320425]],& + shape=[2, 14])) + case (26) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.5460467216779534],& + [0.011112006825558, 0.3606577134278268],& + [0.02177953337809369, -1.195251775550787],& + [0.04268788542106363, 0.2237606831367884],& + [0.08366825542528471, -0.7910077976630419],& + [0.163989780633558, -1.588195839009131],& + [0.3214199700417737, 1.233673743845429],& + [0.6299831412818762, -6.503713323851116],& + [1.234766956912478, 1.043648906808812],& + [2.420143235548455, -10.73371897498146],& + [4.743480741674971, 4.252512341015972],& + [9.297222253682943, -8.425313347950578],& + [18.22255561721856, 6.228235593531281],& + [35.71620900974838, -12.50932107912377],& + [70.00376965910681, 8.731403494603],& + [137.2073885318493, -5.781323616561281]],& + shape=[2, 16])) + case (27) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.528532055404781],& + [0.04268788542106363, 3.769250462868627],& + [0.08366825542528471, -5.705125780945309],& + [0.163989780633558, 5.232529499686279],& + [0.3214199700417737, -6.852861972987739],& + [0.6299831412818762, 1.46303019062907],& + [1.234766956912478, -5.772713408783602],& + [2.420143235548455, -6.287488362075237],& + [4.743480741674971, -0.5329790820687776],& + [9.297222253682943, -4.516536824638024],& + [18.22255561721856, 3.754386153683299],& + [35.71620900974838, -11.67969724182331],& + [70.00376965910681, 8.722875845662202],& + [137.2073885318493, -6.066137423802701]],& + shape=[2, 14])) + case (28) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.145055559700069],& + [0.04268788542106363, 1.235558740113447],& + [0.08366825542528471, -2.172119210598339],& + [0.163989780633558, 1.569054934551787],& + [0.3214199700417737, -2.703123285940819],& + [0.6299831412818762, -2.018595038174681],& + [1.234766956912478, -3.469156095081416],& + [2.420143235548455, -9.723353525325365],& + [4.743480741674971, 1.254665517539252],& + [9.297222253682943, -6.096447473508306],& + [18.22255561721856, 5.490701651142444],& + [35.71620900974838, -13.52028713531035],& + [70.00376965910681, 9.923699477905757],& + [137.2073885318493, -6.625542997613337]],& + shape=[2, 14])) + case (29) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.751416886562481],& + [0.04268788542106363, 2.683338125355363],& + [0.08366825542528471, -4.254084901537681],& + [0.163989780633558, 3.565769808263212],& + [0.3214199700417737, -4.834211733341363],& + [0.6299831412818762, 0.4489044065703638],& + [1.234766956912478, -5.094064988974424],& + [2.420143235548455, -7.875397540978156],& + [4.743480741674971, -2.141188224719372],& + [9.297222253682943, -4.260544704025961],& + [18.22255561721856, 5.17232108002645],& + [35.71620900974838, -14.19475007016445],& + [70.00376965910681, 10.615495636579],& + [137.2073885318493, -7.080170006490505]],& + shape=[2, 14])) + case (30) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.963742940281833],& + [0.04268788542106363, 2.275211191519475],& + [0.08366825542528471, -3.284164746822171],& + [0.163989780633558, 2.769912266760912],& + [0.3214199700417737, -4.228262691394775],& + [0.6299831412818762, -0.5144980953555205],& + [1.234766956912478, -3.871620914251253],& + [2.420143235548455, -7.589968777807371],& + [4.743480741674971, -3.969661601484404],& + [9.297222253682943, -4.28152382101689],& + [18.22255561721856, 6.369179377361434],& + [35.71620900974838, -15.78920794741134],& + [70.00376965910681, 11.7061551574734],& + [137.2073885318493, -7.627806457289665]],& + shape=[2, 14])) + case (31) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.6144875043171396],& + [0.011112006825558, 0.645019736904942],& + [0.02177953337809369, -1.361550048950448],& + [0.04268788542106363, 0.6272760151769035],& + [0.08366825542528471, -1.551940243531135],& + [0.163989780633558, -0.1599206291575683],& + [0.3214199700417737, -0.8207455298979767],& + [0.6299831412818762, -3.006044477748219],& + [1.234766956912478, -2.125409198692068],& + [2.420143235548455, -7.670524948043749],& + [4.743480741674971, -4.594654682441615],& + [9.297222253682943, -5.967646518256515],& + [18.22255561721856, 8.874254762427881],& + [35.71620900974838, -18.1396865718998],& + [70.00376965910681, 13.11497783887899],& + [137.2073885318493, -8.248918000452477]],& + shape=[2, 16])) + case (32) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.929473722630064],& + [0.04268788542106363, 2.656334247774794],& + [0.08366825542528471, -4.888204175592364],& + [0.163989780633558, 3.820401422545729],& + [0.3214199700417737, -6.358795209449454],& + [0.6299831412818762, 3.109851340799651],& + [1.234766956912478, -7.729020964769006],& + [2.420143235548455, -2.19282654383278],& + [4.743480741674971, -8.493037646709126],& + [9.297222253682943, -5.747540776588721],& + [18.22255561721856, 10.00768268387765],& + [35.71620900974838, -19.58757381106261],& + [70.00376965910681, 14.11465394437255],& + [137.2073885318493, -8.782450788736242]],& + shape=[2, 14])) + case (33) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -0.7679072594354466],& + [0.04268788542106363, -0.2630270365664273],& + [0.08366825542528471, -0.9617293739770503],& + [0.163989780633558, -0.1730366954052442],& + [0.3214199700417737, -3.391387913716244],& + [0.6299831412818762, -0.446247244017286],& + [1.234766956912478, -3.420383544034848],& + [2.420143235548455, -6.353496007141075],& + [4.743480741674971, -3.412845661878237],& + [9.297222253682943, -12.67319323256379],& + [18.22255561721856, 15.89818016134086],& + [35.71620900974838, -23.69609072408639],& + [70.00376965910681, 16.22268437824096],& + [137.2073885318493, -9.56151984675978]],& + shape=[2, 14])) + case (34) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.5482843479080657],& + [0.02177953337809369, 0.3322848915559007],& + [0.04268788542106363, -1.635620422828651],& + [0.08366825542528471, 0.9185617815019214],& + [0.163989780633558, -2.36564426219411],& + [0.3214199700417737, -1.432083212202997],& + [0.6299831412818762, -3.373339062323794],& + [1.234766956912478, 0.2662438130064402],& + [2.420143235548455, -10.28779324842617],& + [4.743480741674971, 1.8020903072902],& + [9.297222253682943, -19.35468437091913],& + [18.22255561721856, 21.12648076226469],& + [35.71620900974838, -27.21167887549382],& + [70.00376965910681, 18.04134663043078],& + [137.2073885318493, -10.2778803837532]],& + shape=[2, 15])) + case (35) + allocate(out(14, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -0.7752297921769014],& + [0.04268788542106363, -0.1860541848500361],& + [0.08366825542528471, -1.081734944095842],& + [0.163989780633558, -0.07515246482398652],& + [0.3214199700417737, -3.274894157679228],& + [0.6299831412818762, -3.688500926346023],& + [1.234766956912478, 1.804842333076522],& + [2.420143235548455, -12.40857070694619],& + [4.743480741674971, 5.26487111543247],& + [9.297222253682943, -23.88733944151318],& + [18.22255561721856, 24.20616176884505],& + [35.71620900974838, -29.24039051969885],& + [70.00376965910681, 19.19196336818277],& + [137.2073885318493, -10.84997144740657]],& + shape=[2, 14])) + case (36) + allocate(out(13, 2)) + out(:,:) = transpose(reshape([[0.04268788542106363, -2.315640245942632],& + [0.08366825542528471, 2.551871241768822],& + [0.163989780633558, -5.195725474040955],& + [0.3214199700417737, 3.40357032418251],& + [0.6299831412818762, -12.33444903325289],& + [1.234766956912478, 10.03123393841088],& + [2.420143235548455, -19.5158962123096],& + [4.743480741674971, 12.09129829891026],& + [9.297222253682943, -30.1439242400229],& + [18.22255561721856, 27.97483518905938],& + [35.71620900974838, -31.55815403070301],& + [70.00376965910681, 20.46746176294982],& + [137.2073885318493, -11.45648151900969]],& + shape=[2, 13])) + case (37) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -2.310813043993903],& + [0.02177953337809369, 4.350733911091993],& + [0.04268788542106363, -6.702976151136681],& + [0.08366825542528471, 6.668531755152799],& + [0.163989780633558, -9.203473289075191],& + [0.3214199700417737, 5.381848490360426],& + [0.6299831412818762, -10.13288545561954],& + [1.234766956912478, 3.320984141668305],& + [2.420143235548455, -8.647734191152267],& + [4.743480741674971, -3.226284619071521],& + [9.297222253682943, -8.467507911846042],& + [18.22255561721856, -2.391277117421851],& + [35.71620900974838, 4.099891467718408],& + [70.00376965910681, -12.87111280183308],& + [137.2073885318493, 9.382559465477243],& + [268.9264815224247, -6.250484650319095]],& + shape=[2, 16])) + case (38) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -2.179206017138313],& + [0.02177953337809369, 2.230979425279656],& + [0.04268788542106363, -3.177888619018631],& + [0.08366825542528471, 2.836789899061841],& + [0.163989780633558, -3.527011938640499],& + [0.3214199700417737, -3.363381187024061],& + [0.6299831412818762, -0.6217338123824447],& + [1.234766956912478, -4.876159032806754],& + [2.420143235548455, -2.009781687054783],& + [4.743480741674971, -8.510337699903175],& + [9.297222253682943, -3.629010556964204],& + [18.22255561721856, -8.054243391379714],& + [35.71620900974838, 8.925811413209885],& + [70.00376965910681, -16.30134769110009],& + [137.2073885318493, 11.09808023739606],& + [268.9264815224247, -6.841559341534776]],& + shape=[2, 16])) + case (39) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -1.107599995433702],& + [0.011112006825558, 1.396149586420506],& + [0.02177953337809369, -3.314586645457894],& + [0.04268788542106363, 2.940880254842341],& + [0.08366825542528471, -5.246629188768566],& + [0.163989780633558, 5.183645196259022],& + [0.3214199700417737, -9.79052671790123],& + [0.6299831412818762, 2.474236886948347],& + [1.234766956912478, -5.742113955318928],& + [2.420143235548455, -1.780234917998314],& + [4.743480741674971, -8.748298838734627],& + [9.297222253682943, -2.604689259082079],& + [18.22255561721856, -10.70503756776452],& + [35.71620900974838, 11.42786356620491],& + [70.00376965910681, -18.25113547407091],& + [137.2073885318493, 12.15650724805892],& + [268.9264815224247, -7.288430178203271]],& + shape=[2, 17])) + case (40) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -1.125075370147442],& + [0.02177953337809369, 1.623692981336717],& + [0.04268788542106363, -2.709255590107205],& + [0.08366825542528471, 1.883190856751753],& + [0.163989780633558, -4.822829566299333],& + [0.3214199700417737, 0.8361250536108855],& + [0.6299831412818762, -6.765411242726259],& + [1.234766956912478, -2.705329236458056],& + [2.420143235548455, -0.6737395494710654],& + [4.743480741674971, -10.61726611061022],& + [9.297222253682943, -0.07440138072706759],& + [18.22255561721856, -14.46521399612539],& + [35.71620900974838, 14.53352043172345],& + [70.00376965910681, -20.49154210486449],& + [137.2073885318493, 13.33295549650211],& + [268.9264815224247, -7.759420672388387]],& + shape=[2, 16])) + case (41) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.636085063421888],& + [0.04268788542106363, 2.723145055623718],& + [0.08366825542528471, -4.867695230805111],& + [0.163989780633558, 3.18773118919853],& + [0.3214199700417737, -7.747279116636491],& + [0.6299831412818762, 1.089148434679373],& + [1.234766956912478, -11.56391292094486],& + [2.420143235548455, 7.7444741895888],& + [4.743480741674971, -17.56918991706334],& + [9.297222253682943, 6.251788704423234],& + [18.22255561721856, -20.72095651284326],& + [35.71620900974838, 19.05906619864982],& + [70.00376965910681, -23.4477034334559],& + [137.2073885318493, 14.79134009062545],& + [268.9264815224247, -8.293871667618077]],& + shape=[2, 15])) + case (42) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.212583721165402],& + [0.04268788542106363, 4.183831486839154],& + [0.08366825542528471, -6.880174509045901],& + [0.163989780633558, 5.31537304311496],& + [0.3214199700417737, -10.30109088489553],& + [0.6299831412818762, 4.479843367385911],& + [1.234766956912478, -15.90621158384602],& + [2.420143235548455, 11.03884855052456],& + [4.743480741674971, -19.68325271271169],& + [9.297222253682943, 8.370438350946642],& + [18.22255561721856, -23.33020177565049],& + [35.71620900974838, 20.7383979645092],& + [70.00376965910681, -24.62973948789295],& + [137.2073885318493, 15.47737874643644],& + [268.9264815224247, -8.660856834548895]],& + shape=[2, 15])) + case (43) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.8897171346825417],& + [0.02177953337809369, -0.2106305563738715],& + [0.04268788542106363, -0.328922509241238],& + [0.08366825542528471, -0.3216947424953105],& + [0.163989780633558, -0.7531391945522046],& + [0.3214199700417737, -3.624013453518273],& + [0.6299831412818762, -4.01013395760674],& + [1.234766956912478, -6.989458672353067],& + [2.420143235548455, 1.65660820924677],& + [4.743480741674971, -10.88975640432909],& + [9.297222253682943, 1.518799068871886],& + [18.22255561721856, -18.74159770016558],& + [35.71620900974838, 17.16080415551551],& + [70.00376965910681, -22.65534773282707],& + [137.2073885318493, 14.81195547408424],& + [268.9264815224247, -8.733754849573415]],& + shape=[2, 16])) + case (44) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -1.150399163544762],& + [0.02177953337809369, 1.172352870176837],& + [0.04268788542106363, -3.156104921708902],& + [0.08366825542528471, 3.341947147280734],& + [0.163989780633558, -4.853877993940841],& + [0.3214199700417737, 0.2929280920652673],& + [0.6299831412818762, -6.399289839202538],& + [1.234766956912478, -6.688734957017004],& + [2.420143235548455, 0.6934794583357871],& + [4.743480741674971, -9.323152869474143],& + [9.297222253682943, 0.5548612978309393],& + [18.22255561721856, -18.53111198940314],& + [35.71620900974838, 16.55664937593974],& + [70.00376965910681, -22.44774729665369],& + [137.2073885318493, 14.91840042942204],& + [268.9264815224247, -8.98019964010632]],& + shape=[2, 16])) + case (45) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.551424617856242],& + [0.04268788542106363, 2.200190542119344],& + [0.08366825542528471, -4.309034579680883],& + [0.163989780633558, 4.284838140556531],& + [0.3214199700417737, -8.433982115486288],& + [0.6299831412818762, 2.127406124491245],& + [1.234766956912478, -17.18875862355344],& + [2.420143235548455, 8.633826395031065],& + [4.743480741674971, -14.55210307409288],& + [9.297222253682943, 4.909201228874736],& + [18.22255561721856, -22.23997398046777],& + [35.71620900974838, 18.61480557103641],& + [70.00376965910681, -23.84086478292011],& + [137.2073885318493, 15.72909536107909],& + [268.9264815224247, -9.383221589130812]],& + shape=[2, 15])) + case (46) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -0.8183109850773462],& + [0.04268788542106363, 0.3501577250863193],& + [0.08366825542528471, -1.712566308728128],& + [0.163989780633558, 1.49437699491682],& + [0.3214199700417737, -5.253161094806273],& + [0.6299831412818762, -0.7316952955588931],& + [1.234766956912478, -15.00434934231453],& + [2.420143235548455, 4.387141908868216],& + [4.743480741674971, -9.872004721546546],& + [9.297222253682943, 1.433487950707786],& + [18.22255561721856, -19.84536134917289],& + [35.71620900974838, 16.38836608291604],& + [70.00376965910681, -22.75384579109959],& + [137.2073885318493, 15.50390445580706],& + [268.9264815224247, -9.566140229998041]],& + shape=[2, 15])) + case (47) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.208886560187466],& + [0.04268788542106363, 3.927438619369241],& + [0.08366825542528471, -6.67755450621371],& + [0.163989780633558, 6.579421252543398],& + [0.3214199700417737, -10.52925459442486],& + [0.6299831412818762, 5.109274077418377],& + [1.234766956912478, -19.32286537555046],& + [2.420143235548455, 5.325528669520281],& + [4.743480741674971, -10.19013059890131],& + [9.297222253682943, 2.424265635781921],& + [18.22255561721856, -20.9833150524646],& + [35.71620900974838, 16.74453170911875],& + [70.00376965910681, -23.29071700351778],& + [137.2073885318493, 16.00993792561349],& + [268.9264815224247, -9.91767419810526]],& + shape=[2, 15])) + case (48) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.721490860196127],& + [0.04268788542106363, 4.162217377468551],& + [0.08366825542528471, -6.262440203174265],& + [0.163989780633558, 6.435970720558544],& + [0.3214199700417737, -10.91660685712122],& + [0.6299831412818762, 4.901970288323355],& + [1.234766956912478, -16.93129077513004],& + [2.420143235548455, 0.7623168184072711],& + [4.743480741674971, -6.688311224686913],& + [9.297222253682943, 0.6440959523897618],& + [18.22255561721856, -20.02050143911038],& + [35.71620900974838, 15.70136619824916],& + [70.00376965910681, -23.08186208293773],& + [137.2073885318493, 16.22623322781874],& + [268.9264815224247, -10.21166714085871]],& + shape=[2, 15])) + case (49) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.6489144704246428],& + [0.011112006825558, 0.6801164417993277],& + [0.02177953337809369, -1.68133922573179],& + [0.04268788542106363, 1.068167730234563],& + [0.08366825542528471, -2.493946442380548],& + [0.163989780633558, 1.232299955561757],& + [0.3214199700417737, -4.195829998701811],& + [0.6299831412818762, -2.167742133140564],& + [1.234766956912478, -8.973937809467316],& + [2.420143235548455, -7.544794704765081],& + [4.743480741674971, -0.9576158672571182],& + [9.297222253682943, -2.644844491034746],& + [18.22255561721856, -17.91653545945883],& + [35.71620900974838, 13.93182896077633],& + [70.00376965910681, -22.52172298543155],& + [137.2073885318493, 16.31844884436578],& + [268.9264815224247, -10.48363834494376]],& + shape=[2, 17])) + case (50) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.306720823567503],& + [0.04268788542106363, 1.128113766711976],& + [0.08366825542528471, -2.48890273885263],& + [0.163989780633558, -0.3404406256449874],& + [0.3214199700417737, -4.720318968247739],& + [0.6299831412818762, 1.024648180988152],& + [1.234766956912478, -11.27415699139237],& + [2.420143235548455, -6.288981087564025],& + [4.743480741674971, -3.78703928203322],& + [9.297222253682943, 1.075500623090193],& + [18.22255561721856, -21.14811065385584],& + [35.71620900974838, 15.96495384722948],& + [70.00376965910681, -24.28202215570491],& + [137.2073885318493, 17.42806933302199],& + [268.9264815224247, -10.98459242417857]],& + shape=[2, 15])) + case (51) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.241736204354083],& + [0.04268788542106363, 0.2605090973374899],& + [0.08366825542528471, -1.589132765067916],& + [0.163989780633558, -0.326147229920025],& + [0.3214199700417737, -4.197098995646229],& + [0.6299831412818762, -1.288437518087449],& + [1.234766956912478, -8.818732681451365],& + [2.420143235548455, -7.187616961542517],& + [4.743480741674971, -5.61052675859537],& + [9.297222253682943, 3.911947506479919],& + [18.22255561721856, -23.57600608468056],& + [35.71620900974838, 17.47781664924696],& + [70.00376965910681, -25.79369177110493],& + [137.2073885318493, 18.44859419914428],& + [268.9264815224247, -11.46974048175821]],& + shape=[2, 15])) + case (52) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.6860747901348532],& + [0.02177953337809369, 0.3756584312395717],& + [0.04268788542106363, -1.953803957021591],& + [0.08366825542528471, 1.19313236977905],& + [0.163989780633558, -3.4833980351832],& + [0.3214199700417737, -1.800269400438992],& + [0.6299831412818762, -3.269351397349965],& + [1.234766956912478, -7.081864984356798],& + [2.420143235548455, -7.73559208936058],& + [4.743480741674971, -7.2971919211559],& + [9.297222253682943, 6.155405556317419],& + [18.22255561721856, -25.27635276643559],& + [35.71620900974838, 18.45661759423092],& + [70.00376965910681, -27.01972911693156],& + [137.2073885318493, 19.35525598411914],& + [268.9264815224247, -11.93244147731707]],& + shape=[2, 16])) + case (53) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.28129982902783],& + [0.04268788542106363, 0.4664910747815156],& + [0.08366825542528471, -2.210536460876028],& + [0.163989780633558, 0.884983135969378],& + [0.3214199700417737, -7.240514372650068],& + [0.6299831412818762, 1.801884596294258],& + [1.234766956912478, -11.5530646504485],& + [2.420143235548455, -3.056516881566495],& + [4.743480741674971, -12.88513854111079],& + [9.297222253682943, 11.05319655290805],& + [18.22255561721856, -28.79922844155226],& + [35.71620900974838, 20.73132891301066],& + [70.00376965910681, -29.05249167443253],& + [137.2073885318493, 20.61685968795791],& + [268.9264815224247, -12.47595310925726]],& + shape=[2, 15])) + case (54) + allocate(out(15, 2)) + out(:,:) = transpose(reshape([[0.04268788542106363, -3.683197842866093],& + [0.08366825542528471, 5.205931402912938],& + [0.163989780633558, -9.024266066826385],& + [0.3214199700417737, 4.022210345530766],& + [0.6299831412818762, -11.63057922455482],& + [1.234766956912478, 3.520784391905181],& + [2.420143235548455, -19.21185415540822],& + [4.743480741674971, 4.910550822154619],& + [9.297222253682943, -11.57667394576129],& + [18.22255561721856, 0.9801449468359351],& + [35.71620900974838, -16.9435564042069],& + [70.00376965910681, 13.24194221175276],& + [137.2073885318493, -18.52011200587731],& + [268.9264815224247, 11.99118703044951],& + [527.0959037839524, -7.282511506040692]],& + shape=[2, 15])) + case (55) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.7382588321343064],& + [0.011112006825558, 0.1236757037695497],& + [0.02177953337809369, -0.3235517116263509],& + [0.04268788542106363, -0.3744562286883593],& + [0.08366825542528471, -1.102203898131847],& + [0.163989780633558, -2.276765912771225],& + [0.3214199700417737, -2.717457186430693],& + [0.6299831412818762, -3.264108747243881],& + [1.234766956912478, -7.089836951345205],& + [2.420143235548455, -5.694025553762913],& + [4.743480741674971, -12.86886639893055],& + [9.297222253682943, 10.78408151119947],& + [18.22255561721856, -27.82288983464241],& + [35.71620900974838, 19.83979313075542],& + [70.00376965910681, -30.03096850775182],& + [137.2073885318493, 21.83902394212782],& + [268.9264815224247, -13.28318452439271]],& + shape=[2, 17])) + case (56) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -3.33866850999766],& + [0.02177953337809369, 5.129114085342735],& + [0.04268788542106363, -7.62967876624316],& + [0.08366825542528471, 8.811950444243848],& + [0.163989780633558, -12.96809362061322],& + [0.3214199700417737, 5.069862117990851],& + [0.6299831412818762, -8.260466739535332],& + [1.234766956912478, -1.867711670696735],& + [2.420143235548455, -13.03674224019051],& + [4.743480741674971, -2.070004284381866],& + [9.297222253682943, -6.667962543666363],& + [18.22255561721856, -1.608647659420967],& + [35.71620900974838, -15.88657208532095],& + [70.00376965910681, 12.01980371400714],& + [137.2073885318493, -18.24141249060631],& + [268.9264815224247, 12.19014871492982],& + [527.0959037839524, -7.644918465841329]],& + shape=[2, 17])) + case (57) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.7169928619074426],& + [0.011112006825558, 0.1421212371606657],& + [0.02177953337809369, -1.913261220277263],& + [0.04268788542106363, 1.760648717566255],& + [0.08366825542528471, -2.588861264182924],& + [0.163989780633558, -0.2579838429919619],& + [0.3214199700417737, -7.794988338440817],& + [0.6299831412818762, 2.223671563548123],& + [1.234766956912478, -9.525335312842799],& + [2.420143235548455, -6.753806422195339],& + [4.743480741674971, -7.762787777697667],& + [9.297222253682943, -2.656653323414503],& + [18.22255561721856, -4.170768843003316],& + [35.71620900974838, -14.255062051001],& + [70.00376965910681, 10.60002989321947],& + [137.2073885318493, -17.64981355471537],& + [268.9264815224247, 12.11013004992856],& + [527.0959037839524, -7.790286648752669]],& + shape=[2, 18])) + case (58) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.8889826244558208],& + [0.02177953337809369, 0.9245868131984025],& + [0.04268788542106363, -1.967003563884646],& + [0.08366825542528471, 0.5692705661058426],& + [0.163989780633558, -4.344813488423824],& + [0.3214199700417737, -1.377392068505287],& + [0.6299831412818762, -8.736962504684925],& + [1.234766956912478, 2.035104520618916],& + [2.420143235548455, -15.70297385379672],& + [4.743480741674971, -1.075805239379406],& + [9.297222253682943, -9.005963817238808],& + [18.22255561721856, 1.69991659373045],& + [35.71620900974838, -19.09386935085058],& + [70.00376965910681, 13.74443661794066],& + [137.2073885318493, -19.79979541152716],& + [268.9264815224247, 13.21952309738845],& + [527.0959037839524, -8.199276286235545]],& + shape=[2, 17])) + case (59) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -2.822390327666653],& + [0.02177953337809369, 3.813072243705392],& + [0.04268788542106363, -5.643339502159506],& + [0.08366825542528471, 6.143626164644957],& + [0.163989780633558, -8.885349275544286],& + [0.3214199700417737, 0.802558071911335],& + [0.6299831412818762, -5.306747917085886],& + [1.234766956912478, -4.679338421672583],& + [2.420143235548455, -9.99717490747571],& + [4.743480741674971, -8.098610430955887],& + [9.297222253682943, -3.110457137227058],& + [18.22255561721856, -2.301443591713905],& + [35.71620900974838, -16.61099404096603],& + [70.00376965910681, 12.07815235480666],& + [137.2073885318493, -19.18734842538834],& + [268.9264815224247, 13.15888002607971],& + [527.0959037839524, -8.353094883292215]],& + shape=[2, 17])) + case (60) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.5312693642448494],& + [0.011112006825558, -0.09744413542392749],& + [0.02177953337809369, -0.2458776592945924],& + [0.04268788542106363, -0.2866951345931739],& + [0.08366825542528471, -1.007198382069873],& + [0.163989780633558, -1.948770533281277],& + [0.3214199700417737, -2.250549945627426],& + [0.6299831412818762, -5.638539184339606],& + [1.234766956912478, -4.300401466818585],& + [2.420143235548455, -9.80603111624805],& + [4.743480741674971, -10.04190324051888],& + [9.297222253682943, -2.198727849230636],& + [18.22255561721856, -2.071924503310584],& + [35.71620900974838, -17.30066770670237],& + [70.00376965910681, 12.5418006645632],& + [137.2073885318493, -19.82665790914325],& + [268.9264815224247, 13.63704907576903],& + [527.0959037839524, -8.626191609485147]],& + shape=[2, 18])) + case (61) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.002892546549759998, -0.8159663874967578],& + [0.005669391237529597, 1.310085059389849],& + [0.011112006825558, -1.61124809323519],& + [0.02177953337809369, 1.64770724272239],& + [0.04268788542106363, -2.400493239423668],& + [0.08366825542528471, 0.8497941068926593],& + [0.163989780633558, -3.101158147444949],& + [0.3214199700417737, -0.4892336475022603],& + [0.6299831412818762, -8.86905042741273],& + [1.234766956912478, -0.9469264332728926],& + [2.420143235548455, -12.8164824078558],& + [4.743480741674971, -8.689200809050817],& + [9.297222253682943, -4.541595049086027],& + [18.22255561721856, 0.939367797691375],& + [35.71620900974838, -20.13401811034419],& + [70.00376965910681, 14.52294576191343],& + [137.2073885318493, -21.37683240091428],& + [268.9264815224247, 14.51017614733428],& + [527.0959037839524, -8.987870962904424]],& + shape=[2, 19])) + case (62) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -2.403130459220847],& + [0.02177953337809369, 4.599563783034682],& + [0.04268788542106363, -7.160251412540674],& + [0.08366825542528471, 7.149390524253249],& + [0.163989780633558, -10.00416019931436],& + [0.3214199700417737, 5.427121568471193],& + [0.6299831412818762, -11.90157711878419],& + [1.234766956912478, 0.4358878880739212],& + [2.420143235548455, -13.65904680266976],& + [4.743480741674971, -8.441517502069473],& + [9.297222253682943, -6.39568217843771],& + [18.22255561721856, 3.396932490170002],& + [35.71620900974838, -22.31884954869747],& + [70.00376965910681, 15.93662675470114],& + [137.2073885318493, -22.57574201375246],& + [268.9264815224247, 15.23390584625304],& + [527.0959037839524, -9.319471619470278]],& + shape=[2, 17])) + case (63) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -2.541653681604657],& + [0.02177953337809369, 3.113938718102872],& + [0.04268788542106363, -4.526067550294101],& + [0.08366825542528471, 4.640848839655519],& + [0.163989780633558, -6.151734987273812],& + [0.3214199700417737, -1.876445326954126],& + [0.6299831412818762, -2.317599184811115],& + [1.234766956912478, -7.897424373775721],& + [2.420143235548455, -7.068135771900415],& + [4.743480741674971, -13.67454019188881],& + [9.297222253682943, -3.977595917880535],& + [18.22255561721856, 2.235588900744915],& + [35.71620900974838, -21.54616831243038],& + [70.00376965910681, 15.21041212975979],& + [137.2073885318493, -22.50590785965323],& + [268.9264815224247, 15.41653398796916],& + [527.0959037839524, -9.534049417765345]],& + shape=[2, 17])) + case (64) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.8443003723121336],& + [0.011112006825558, 0.9263189568350754],& + [0.02177953337809369, -3.136728424854482],& + [0.04268788542106363, 3.189147920627875],& + [0.08366825542528471, -4.29195410466491],& + [0.163989780633558, 2.886949462470511],& + [0.3214199700417737, -9.703156023409974],& + [0.6299831412818762, 2.938855034622975],& + [1.234766956912478, -10.84768938642083],& + [2.420143235548455, -4.7627155285154],& + [4.743480741674971, -15.30758645483002],& + [9.297222253682943, -4.530912631569663],& + [18.22255561721856, 3.267492958897492],& + [35.71620900974838, -22.31320308335125],& + [70.00376965910681, 15.53218514414039],& + [137.2073885318493, -23.06546233786503],& + [268.9264815224247, 15.87280726421159],& + [527.0959037839524, -9.810048394012213]],& + shape=[2, 18])) + case (65) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.8966318249586038],& + [0.02177953337809369, 1.053945099934936],& + [0.04268788542106363, -2.06163786444813],& + [0.08366825542528471, 1.083682771772146],& + [0.163989780633558, -4.405916484072804],& + [0.3214199700417737, 0.1025753282010555],& + [0.6299831412818762, -9.194234363734722],& + [1.234766956912478, -1.034987159073353],& + [2.420143235548455, -10.9083543419838],& + [4.743480741674971, -10.2576626688242],& + [9.297222253682943, -10.62637014687061],& + [18.22255561721856, 8.597536757588387],& + [35.71620900974838, -26.25054533779621],& + [70.00376965910681, 18.05599416792393],& + [137.2073885318493, -24.94431035220623],& + [268.9264815224247, 16.89833929203451],& + [527.0959037839524, -10.2114228734863]],& + shape=[2, 17])) + case (66) + allocate(out(26, 2)) + out(:,:) = transpose(reshape([[0.0001, -0.03699918063153063],& + [0.000196, 0.2373986363989182],& + [0.00038416, -0.8495940527644983],& + [0.0007529535999999996, 2.428561427135463],& + [0.001475789055999999, -6.400460002217756],& + [0.002892546549759998, 9.960182332404173],& + [0.005669391237529597, -10.17469556653896],& + [0.011112006825558, 8.008915379024188],& + [0.02177953337809369, -9.016167079726756],& + [0.04268788542106363, 8.261123340415452],& + [0.08366825542528471, -8.024175282596843],& + [0.163989780633558, 6.401949091286951],& + [0.3214199700417737, -13.09130969510625],& + [0.6299831412818762, 7.34874167480848],& + [1.234766956912478, -16.75324833770719],& + [2.420143235548455, 1.743766361039889],& + [4.743480741674971, -23.08248585687397],& + [9.297222253682943, 0.869877518969588],& + [18.22255561721856, -3.811515371446148],& + [35.71620900974838, -10.99050229450222],& + [70.00376965910681, -0.7714789829333313],& + [137.2073885318493, -4.991437545511872],& + [268.9264815224247, 1.194389079988468],& + [527.0959037839524, -4.852316613541916],& + [1033.107971416546, 2.88477746405988],& + [2024.891623976431, -2.4932964434322]],& + shape=[2, 26])) + case (67) + allocate(out(21, 2)) + out(:,:) = transpose(reshape([[0.0007529535999999996, 0.2588172435353044],& + [0.001475789055999999, -1.719396420288831],& + [0.002892546549759998, 2.42793519073166],& + [0.005669391237529597, -1.993259930983186],& + [0.011112006825558, 0.3136797277256846],& + [0.02177953337809369, -0.1630405047908425],& + [0.04268788542106363, -0.5042719766497612],& + [0.08366825542528471, 0.3441740125417709],& + [0.163989780633558, -2.893046129494905],& + [0.3214199700417737, -1.905408166348934],& + [0.6299831412818762, -3.68142219632864],& + [1.234766956912478, -8.176514312624931],& + [2.420143235548455, -5.539149239659309],& + [4.743480741674971, -15.85169520229101],& + [9.297222253682943, -9.904886402189732],& + [18.22255561721856, 9.834417268633842],& + [35.71620900974838, -27.73921944200993],& + [70.00376965910681, 19.10739466175437],& + [137.2073885318493, -26.35939477011561],& + [268.9264815224247, 17.93643321469426],& + [527.0959037839524, -10.79214662584127]],& + shape=[2, 21])) + case (68) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.002892546549759998, -1.27208674054728],& + [0.005669391237529597, 2.421214115977591],& + [0.011112006825558, -3.270577666593454],& + [0.02177953337809369, 3.538120922903545],& + [0.04268788542106363, -3.767716443981044],& + [0.08366825542528471, 2.82282286978807],& + [0.163989780633558, -5.725236785394372],& + [0.3214199700417737, 3.338118964573368],& + [0.6299831412818762, -11.06780766477459],& + [1.234766956912478, -1.256089732458349],& + [2.420143235548455, -11.36578112357529],& + [4.743480741674971, -11.16292016970692],& + [9.297222253682943, -15.90517021692358],& + [18.22255561721856, 15.18520703306422],& + [35.71620900974838, -31.79782880702987],& + [70.00376965910681, 21.83984285942279],& + [137.2073885318493, -28.35592523962259],& + [268.9264815224247, 19.00633072189521],& + [527.0959037839524, -11.20451689701744]],& + shape=[2, 19])) + case (69) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -2.075267546199029],& + [0.02177953337809369, 3.593936577904969],& + [0.04268788542106363, -5.388050294015557],& + [0.08366825542528471, 5.273977061733603],& + [0.163989780633558, -7.502584751695395],& + [0.3214199700417737, 3.259387116879225],& + [0.6299831412818762, -8.516460593789816],& + [1.234766956912478, -3.913348350673914],& + [2.420143235548455, -9.6144315674901],& + [4.743480741674971, -11.78939910233021],& + [9.297222253682943, -17.56530469655991],& + [18.22255561721856, 16.51012862473726],& + [35.71620900974838, -32.4334911853075],& + [70.00376965910681, 22.0604000389576],& + [137.2073885318493, -28.85928200930357],& + [268.9264815224247, 19.43986749649048],& + [527.0959037839524, -11.48007681933814]],& + shape=[2, 17])) + case (70) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -2.009081379452255],& + [0.02177953337809369, 1.826372204348445],& + [0.04268788542106363, -2.5645682066679],& + [0.08366825542528471, 1.989267578348517],& + [0.163989780633558, -2.207304621115327],& + [0.3214199700417737, -4.837013762444258],& + [0.6299831412818762, -0.1199803948402405],& + [1.234766956912478, -9.087172340601683],& + [2.420143235548455, -7.120097145438194],& + [4.743480741674971, -12.29198481142521],& + [9.297222253682943, -19.30048879981041],& + [18.22255561721856, 17.57046326994896],& + [35.71620900974838, -32.71623520553112],& + [70.00376965910681, 22.01269836723804],& + [137.2073885318493, -29.21489578485489],& + [268.9264815224247, 19.8148828484118],& + [527.0959037839524, -11.74486181611428]],& + shape=[2, 17])) + case (71) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -1.111256900321166],& + [0.011112006825558, 1.422985557594473],& + [0.02177953337809369, -3.342970409505369],& + [0.04268788542106363, 2.980154754504838],& + [0.08366825542528471, -5.310948193297918],& + [0.163989780633558, 5.296797009130387],& + [0.3214199700417737, -9.874507727359742],& + [0.6299831412818762, 1.594426338611811],& + [1.234766956912478, -7.251816344047256],& + [2.420143235548455, -10.26851499491022],& + [4.743480741674971, -8.4313189208915],& + [9.297222253682943, -24.13114803782082],& + [18.22255561721856, 20.68188495418872],& + [35.71620900974838, -34.41960857313825],& + [70.00376965910681, 22.94927649328019],& + [137.2073885318493, -30.16305273160106],& + [268.9264815224247, 20.44759377802256],& + [527.0959037839524, -12.06797605243969]],& + shape=[2, 18])) + case (72) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -1.112602099339711],& + [0.02177953337809369, 1.589909003349021],& + [0.04268788542106363, -2.712799926288426],& + [0.08366825542528471, 1.988367443904281],& + [0.163989780633558, -5.234694685786963],& + [0.3214199700417737, 1.394292421638966],& + [0.6299831412818762, -8.473875023424625],& + [1.234766956912478, -2.301626682281494],& + [2.420143235548455, -11.25995799154043],& + [4.743480741674971, -7.308662287890911],& + [9.297222253682943, -26.46364459395409],& + [18.22255561721856, 21.453449010849],& + [35.71620900974838, -34.17961519211531],& + [70.00376965910681, 22.51032546907663],& + [137.2073885318493, -30.31176043301821],& + [268.9264815224247, 20.73706427589059],& + [527.0959037839524, -12.31416870906833]],& + shape=[2, 17])) + case (73) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.643301260448425],& + [0.04268788542106363, 2.637219189105963],& + [0.08366825542528471, -4.618848055746639],& + [0.163989780633558, 2.386034353490686],& + [0.3214199700417737, -6.661585985362763],& + [0.6299831412818762, -1.786379255820066],& + [1.234766956912478, -8.609911476145498],& + [2.420143235548455, -5.375464136246592],& + [4.743480741674971, -11.23924457933754],& + [9.297222253682943, -24.26005035545677],& + [18.22255561721856, 18.23250980395824],& + [35.71620900974838, -30.82505836244673],& + [70.00376965910681, 19.92382913734764],& + [137.2073885318493, -29.21075047273189],& + [268.9264815224247, 20.49789708526805],& + [527.0959037839524, -12.44689562942767]],& + shape=[2, 16])) + case (74) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.118398681399412],& + [0.04268788542106363, 3.816525800619274],& + [0.08366825542528471, -6.288813097402453],& + [0.163989780633558, 4.127201564610004],& + [0.3214199700417737, -9.07045080140233],& + [0.6299831412818762, 1.492176346480846],& + [1.234766956912478, -12.97010948881507],& + [2.420143235548455, 0.1512741446495056],& + [4.743480741674971, -17.93358114361763],& + [9.297222253682943, -14.39840850234032],& + [18.22255561721856, 0.859917402267456],& + [35.71620900974838, -5.081548534333706],& + [70.00376965910681, -14.42776833474636],& + [137.2073885318493, 10.82367956638336],& + [268.9264815224247, -17.27153169736266],& + [527.0959037839524, 11.38557018339634],& + [1033.107971416546, -7.095734726986848]],& + shape=[2, 17])) + case (75) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.9427029447688255],& + [0.02177953337809369, -0.05955321155488491],& + [0.04268788542106363, -0.6835330398753285],& + [0.08366825542528471, 0.2680472256615758],& + [0.163989780633558, -2.061694569885731],& + [0.3214199700417737, -2.036225683987141],& + [0.6299831412818762, -8.548756275326014],& + [1.234766956912478, -0.7500824332237244],& + [2.420143235548455, -13.59652968496084],& + [4.743480741674971, -1.712933272123337],& + [9.297222253682943, -33.44035017490387],& + [18.22255561721856, 22.28777827322483],& + [35.71620900974838, -32.4007666260004],& + [70.00376965910681, 20.84499305859208],& + [137.2073885318493, -30.73763220384717],& + [268.9264815224247, 21.64797380007803],& + [527.0959037839524, -13.07803223709925]],& + shape=[2, 17])) + case (76) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -1.050015463551972],& + [0.02177953337809369, 0.7488444717600942],& + [0.04268788542106363, -2.534344915300608],& + [0.08366825542528471, 2.839698520489037],& + [0.163989780633558, -5.31201315112412],& + [0.3214199700417737, 1.343187313526869],& + [0.6299831412818762, -10.92646013572812],& + [1.234766956912478, -0.5045365318655968],& + [2.420143235548455, -13.27731340378523],& + [4.743480741674971, -1.085987225174904],& + [9.297222253682943, -34.05220905691385],& + [18.22255561721856, 20.81878664344549],& + [35.71620900974838, -30.56616438925266],& + [70.00376965910681, 19.57317001372576],& + [137.2073885318493, -30.52093264833093],& + [268.9264815224247, 21.8110915850848],& + [527.0959037839524, -13.30480162700405]],& + shape=[2, 17])) + case (77) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.481523777461916],& + [0.04268788542106363, 1.711421129424707],& + [0.08366825542528471, -3.351651976794528],& + [0.163989780633558, 2.287929197453195],& + [0.3214199700417737, -5.863052232918562],& + [0.6299831412818762, -4.329587753978558],& + [1.234766956912478, -9.668804003624246],& + [2.420143235548455, -4.681009995518252],& + [4.743480741674971, -6.920605624793097],& + [9.297222253682943, -29.24199591064826],& + [18.22255561721856, 14.84261363558471],& + [35.71620900974838, -25.31840609898791],& + [70.00376965910681, 15.97966506006196],& + [137.2073885318493, -28.95974464248866],& + [268.9264815224247, 21.39932740177028],& + [527.0959037839524, -13.40457440708087]],& + shape=[2, 16])) + case (78) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -0.8215603719486353],& + [0.04268788542106363, 0.09639250366672059],& + [0.08366825542528471, -1.17039816264878],& + [0.163989780633558, 0.01470195360889193],& + [0.3214199700417737, -3.31340142985573],& + [0.6299831412818762, -6.668549781257752],& + [1.234766956912478, -8.834146911627613],& + [2.420143235548455, -6.040942977182567],& + [4.743480741674971, -4.448045207420364],& + [9.297222253682943, -31.01125701889396],& + [18.22255561721856, 14.25596719095483],& + [35.71620900974838, -24.46302059013397],& + [70.00376965910681, 15.62311328947544],& + [137.2073885318493, -29.36637769732624],& + [268.9264815224247, 21.84345784643665],& + [527.0959037839524, -13.69593263584693]],& + shape=[2, 16])) + case (79) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.223106366058346],& + [0.04268788542106363, 3.788759244605899],& + [0.08366825542528471, -6.438291231170297],& + [0.163989780633558, 5.68232112750411],& + [0.3214199700417737, -9.808620888739824],& + [0.6299831412818762, 1.546653222292662],& + [1.234766956912478, -18.07414864748716],& + [2.420143235548455, 2.975595489144325],& + [4.743480741674971, -14.76127413660288],& + [9.297222253682943, -15.88222673535347],& + [18.22255561721856, -9.089758425951004],& + [35.71620900974838, 7.250008851289749],& + [70.00376965910681, -25.15676052123308],& + [137.2073885318493, 17.70025069266558],& + [268.9264815224247, -22.42635157331824],& + [527.0959037839524, 14.20993980765343],& + [1033.107971416546, -8.292989909241442]],& + shape=[2, 17])) + case (80) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.862733485642821],& + [0.04268788542106363, 4.439925104146823],& + [0.08366825542528471, -6.585235074162483],& + [0.163989780633558, 6.235058523714542],& + [0.3214199700417737, -11.5268414132297],& + [0.6299831412818762, 3.545705184340477],& + [1.234766956912478, -19.0162630006671],& + [2.420143235548455, 2.093893751502037],& + [4.743480741674971, -13.23856161534786],& + [9.297222253682943, -16.13918179273605],& + [18.22255561721856, -11.02365566790104],& + [35.71620900974838, 9.09285493195057],& + [70.00376965910681, -26.44688675552607],& + [137.2073885318493, 18.35245618969202],& + [268.9264815224247, -23.01043517887592],& + [527.0959037839524, 14.58198766596615],& + [1033.107971416546, -8.492087367223576]],& + shape=[2, 17])) + case (81) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.668365372268724],& + [0.011112006825558, 0.6757472147845078],& + [0.02177953337809369, -1.679120843986993],& + [0.04268788542106363, 0.9200177795460149],& + [0.08366825542528471, -2.225945938150289],& + [0.163989780633558, 0.5385053720438009],& + [0.3214199700417737, -4.273235573655256],& + [0.6299831412818762, -4.529588063473057],& + [1.234766956912478, -9.25617684829922],& + [2.420143235548455, -10.41217102746305],& + [4.743480741674971, 1.73659521798254],& + [9.297222253682943, -33.54565785921295],& + [18.22255561721856, 10.54258928453783],& + [35.71620900974838, -21.50926161091775],& + [70.00376965910681, 14.90955107938498],& + [137.2073885318493, -30.97113763546804],& + [268.9264815224247, 23.37122681012261],& + [527.0959037839524, -14.62357198550696]],& + shape=[2, 18])) + case (82) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.497850464621024],& + [0.04268788542106363, 1.413205203980397],& + [0.08366825542528471, -2.948329334882146],& + [0.163989780633558, -0.7836353017337387],& + [0.3214199700417737, -3.985954123083502],& + [0.6299831412818762, -2.148619307845365],& + [1.234766956912478, -11.57561890536454],& + [2.420143235548455, -9.41288761422038],& + [4.743480741674971, 0.7861812328919768],& + [9.297222253682943, -31.29922001017258],& + [18.22255561721856, 6.940702277235687],& + [35.71620900974838, -19.05495279235765],& + [70.00376965910681, 13.81009005475789],& + [137.2073885318493, -31.03301733545959],& + [268.9264815224247, 23.68133825180121],& + [527.0959037839524, -14.89143183092665]],& + shape=[2, 16])) + case (83) + allocate(out(16, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.49225621270034],& + [0.04268788542106363, 0.5877251257006719],& + [0.08366825542528471, -1.937719178094994],& + [0.163989780633558, -0.6662144217989407],& + [0.3214199700417737, -4.074036280042492],& + [0.6299831412818762, -4.17089676798787],& + [1.234766956912478, -8.423529559979215],& + [2.420143235548455, -12.33799174148589],& + [4.743480741674971, 2.498995818430558],& + [9.297222253682943, -31.1683973162435],& + [18.22255561721856, 5.286023871973157],& + [35.71620900974838, -18.32582380715758],& + [70.00376965910681, 14.00736614689231],& + [137.2073885318493, -31.87571897311136],& + [268.9264815224247, 24.3264262531884],& + [527.0959037839524, -15.23395295758291]],& + shape=[2, 16])) + case (84) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.7827540693641737],& + [0.02177953337809369, 0.4557045987545507],& + [0.04268788542106363, -2.203057499327087],& + [0.08366825542528471, 1.497004572899641],& + [0.163989780633558, -4.496554678656139],& + [0.3214199700417737, -1.185073914008171],& + [0.6299831412818762, -6.022945520489884],& + [1.234766956912478, -7.952718060194456],& + [2.420143235548455, -10.19744747555524],& + [4.743480741674971, -4.247537973569706],& + [9.297222253682943, -17.58148649739451],& + [18.22255561721856, -17.00987933378201],& + [35.71620900974838, 12.96731074852869],& + [70.00376965910681, -27.98368807457155],& + [137.2073885318493, 18.26123780169291],& + [268.9264815224247, -23.78053557052044],& + [527.0959037839524, 15.41625533835031],& + [1033.107971416546, -9.153834392792746]],& + shape=[2, 18])) + case (85) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.585640642617363],& + [0.04268788542106363, 0.8335289270617068],& + [0.08366825542528471, -2.566110006533563],& + [0.163989780633558, 0.3373182844370604],& + [0.3214199700417737, -7.019824992865324],& + [0.6299831412818762, -0.3861212804913521],& + [1.234766956912478, -13.0815099850297],& + [2.420143235548455, -5.279042884707451],& + [4.743480741674971, -9.485548824071884],& + [9.297222253682943, -11.6684081107378],& + [18.22255561721856, -23.10914050042629],& + [35.71620900974838, 17.14389277249575],& + [70.00376965910681, -30.68406607955694],& + [137.2073885318493, 19.87845177948475],& + [268.9264815224247, -24.970872156322],& + [527.0959037839524, 16.06120779179037],& + [1033.107971416546, -9.418114091909956]],& + shape=[2, 17])) + case (86) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -0.9010112127871253],& + [0.04268788542106363, -0.6717963756527752],& + [0.08366825542528471, -0.9726466927677393],& + [0.163989780633558, -0.7804148010909557],& + [0.3214199700417737, -6.991981878876686],& + [0.6299831412818762, -0.6872555837035179],& + [1.234766956912478, -12.48670750111341],& + [2.420143235548455, -5.699661180377007],& + [4.743480741674971, -9.7488287165761],& + [9.297222253682943, -10.38899650424719],& + [18.22255561721856, -24.92238756269217],& + [35.71620900974838, 17.58746709674597],& + [70.00376965910681, -30.43163277208805],& + [137.2073885318493, 19.4171749651432],& + [268.9264815224247, -24.93597174063325],& + [527.0959037839524, 16.18287456408143],& + [1033.107971416546, -9.568224103364628]],& + shape=[2, 17])) + case (87) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.9049353507293745],& + [0.011112006825558, 0.453593598407906],& + [0.02177953337809369, -0.7734386483134585],& + [0.04268788542106363, 0.0003257889475207776],& + [0.08366825542528471, -1.791314246711408],& + [0.163989780633558, -2.414091581260436],& + [0.3214199700417737, -2.800323494535405],& + [0.6299831412818762, -5.080160063051153],& + [1.234766956912478, -8.921106780442642],& + [2.420143235548455, -8.56982527882792],& + [4.743480741674971, -7.801054614246823],& + [9.297222253682943, -11.15610307955649],& + [18.22255561721856, -24.79515109676868],& + [35.71620900974838, 16.3254110137932],& + [70.00376965910681, -28.85951706022024],& + [137.2073885318493, 18.05688271275721],& + [268.9264815224247, -24.38516742736101],& + [527.0959037839524, 16.08767703175545],& + [1033.107971416546, -9.67170142363625]],& + shape=[2, 19])) + case (88) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.6609776464190986],& + [0.011112006825558, -1.104675314217729],& + [0.02177953337809369, 0.7103434752070825],& + [0.04268788542106363, -1.340850665084872],& + [0.08366825542528471, 1.653799034691474],& + [0.163989780633558, -7.783811617257015],& + [0.3214199700417737, 0.6369658547337167],& + [0.6299831412818762, -4.938371473297593],& + [1.234766956912478, -10.85992869711481],& + [2.420143235548455, -6.398133945185691],& + [4.743480741674971, -10.14296466339147],& + [9.297222253682943, -8.39505708985962],& + [18.22255561721856, -27.44526936672628],& + [35.71620900974838, 17.25174764031544],& + [70.00376965910681, -29.01798915513791],& + [137.2073885318493, 17.9656113111414],& + [268.9264815224247, -24.61100574955344],& + [527.0959037839524, 16.33178124763072],& + [1033.107971416546, -9.851213180474303]],& + shape=[2, 19])) + case (89) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.7418099547737711],& + [0.011112006825558, -0.1754829726560274],& + [0.02177953337809369, -1.307933250111091],& + [0.04268788542106363, 1.000030818369851],& + [0.08366825542528471, -1.728697281563655],& + [0.163989780633558, -2.770838241631282],& + [0.3214199700417737, -6.250009670708096],& + [0.6299831412818762, 1.687499101753929],& + [1.234766956912478, -15.68871520875837],& + [2.420143235548455, -2.997714491735678],& + [4.743480741674971, -13.12245197256561],& + [9.297222253682943, -5.322433851310052],& + [18.22255561721856, -30.12239310913719],& + [35.71620900974838, 18.09691865509376],& + [70.00376965910681, -29.13407131237909],& + [137.2073885318493, 17.88423909340054],& + [268.9264815224247, -24.86247162055224],& + [527.0959037839524, 16.59142771153711],& + [1033.107971416546, -10.03509244227303]],& + shape=[2, 19])) + case (90) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.929892846382586],& + [0.02177953337809369, 0.8398868545568803],& + [0.04268788542106363, -1.849807619864123],& + [0.08366825542528471, -0.3826497172603922],& + [0.163989780633558, -3.420107543669474],& + [0.3214199700417737, -5.131852164226075],& + [0.6299831412818762, -3.725378531071328],& + [1.234766956912478, -7.428407744970173],& + [2.420143235548455, -10.90476497392956],& + [4.743480741674971, -6.853250515341642],& + [9.297222253682943, -10.0342839306395],& + [18.22255561721856, -26.10574820524198],& + [35.71620900974838, 13.38282527314732],& + [70.00376965910681, -24.95358142675832],& + [137.2073885318493, 14.80291743576527],& + [268.9264815224247, -23.34885677701095],& + [527.0959037839524, 16.09598719491623],& + [1033.107971416546, -10.05303476201959]],& + shape=[2, 18])) + case (91) + allocate(out(20, 2)) + out(:,:) = transpose(reshape([[0.002892546549759998, -0.4303354937991912],& + [0.005669391237529597, 0.7887152982461885],& + [0.011112006825558, -2.176550874157329],& + [0.02177953337809369, 2.045625426995684],& + [0.04268788542106363, -2.656156615506916],& + [0.08366825542528471, 0.6532528292300412],& + [0.163989780633558, -3.923683818706195],& + [0.3214199700417737, -2.048205790837528],& + [0.6299831412818762, -7.35774070979096],& + [1.234766956912478, -6.973509158124216],& + [2.420143235548455, -12.28539482096676],& + [4.743480741674971, -6.047042335849255],& + [9.297222253682943, -8.569489174289629],& + [18.22255561721856, -28.22024710243568],& + [35.71620900974838, 13.99362333770841],& + [70.00376965910681, -25.13995368406177],& + [137.2073885318493, 14.9173398995772],& + [268.9264815224247, -23.73638082016259],& + [527.0959037839524, 16.41799367917702],& + [1033.107971416546, -10.25186007224653]],& + shape=[2, 20])) + case (92) + allocate(out(20, 2)) + out(:,:) = transpose(reshape([[0.002892546549759998, -0.7747145242761349],& + [0.005669391237529597, 1.329074779183884],& + [0.011112006825558, -1.732296683845561],& + [0.02177953337809369, 1.616563135368779],& + [0.04268788542106363, -2.373040286467585],& + [0.08366825542528471, 0.253547111467924],& + [0.163989780633558, -2.439801451648236],& + [0.3214199700417737, -3.55387194728246],& + [0.6299831412818762, -7.775994858180638],& + [1.234766956912478, -6.109061220777221],& + [2.420143235548455, -14.21604330139235],& + [4.743480741674971, -5.069115607300773],& + [9.297222253682943, -7.96334150293842],& + [18.22255561721856, -28.87716199271381],& + [35.71620900974838, 13.14551141252741],& + [70.00376965910681, -24.14930772501975],& + [137.2073885318493, 14.21112976409495],& + [268.9264815224247, -23.65837206086144],& + [527.0959037839524, 16.544904215727],& + [1033.107971416546, -10.40860725566557]],& + shape=[2, 20])) + case (93) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.6027158766170686],& + [0.02177953337809369, 0.7563919888639248],& + [0.04268788542106363, -1.942267183857211],& + [0.08366825542528471, 0.3661201732793415],& + [0.163989780633558, -2.289485658561716],& + [0.3214199700417737, -3.552965488757764],& + [0.6299831412818762, -8.10727799529559],& + [1.234766956912478, -6.174658787655062],& + [2.420143235548455, -15.00556100712129],& + [4.743480741674971, -5.29631016102212],& + [9.297222253682943, -6.459570625564083],& + [18.22255561721856, -30.05562581596314],& + [35.71620900974838, 12.68124639696907],& + [70.00376965910681, -23.5232305318932],& + [137.2073885318493, 13.81087681092322],& + [268.9264815224247, -23.78086036798777],& + [527.0959037839524, 16.7624885244295],& + [1033.107971416546, -10.58659439416904]],& + shape=[2, 18])) + case (94) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.592335940640794],& + [0.011112006825558, -0.1711959515448598],& + [0.02177953337809369, 0.1202917417886056],& + [0.04268788542106363, -0.9808466919421335],& + [0.08366825542528471, 0.01757123737115762],& + [0.163989780633558, -3.594289513137483],& + [0.3214199700417737, -1.426157100388082],& + [0.6299831412818762, -8.047247586786398],& + [1.234766956912478, -7.920910091313999],& + [2.420143235548455, -13.42992323404178],& + [4.743480741674971, -7.821320117684081],& + [9.297222253682943, -3.359152300516143],& + [18.22255561721856, -32.28507468360476],& + [35.71620900974838, 13.07508332282305],& + [70.00376965910681, -23.6467120856978],& + [137.2073885318493, 13.99483466055244],& + [268.9264815224247, -24.27612920827232],& + [527.0959037839524, 17.14650234021246],& + [1033.107971416546, -10.80298879717708]],& + shape=[2, 19])) + case (95) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -3.097643688830374],& + [0.02177953337809369, 4.523819103408982],& + [0.04268788542106363, -6.73390594346256],& + [0.08366825542528471, 7.684899957701418],& + [0.163989780633558, -11.06679525835352],& + [0.3214199700417737, 2.285898635451304],& + [0.6299831412818762, -7.316951614640857],& + [1.234766956912478, -9.69814621511614],& + [2.420143235548455, -12.42661194705579],& + [4.743480741674971, -9.518254954207805],& + [9.297222253682943, -1.343494483880932],& + [18.22255561721856, -33.351833320281],& + [35.71620900974838, 12.50558926624944],& + [70.00376965910681, -23.09392436483176],& + [137.2073885318493, 13.74517658771947],& + [268.9264815224247, -24.52945730549982],& + [527.0959037839524, 17.42988733202219],& + [1033.107971416546, -10.99825178639225]],& + shape=[2, 18])) + case (96) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.4868470235795712],& + [0.011112006825558, -0.5404405066713025],& + [0.02177953337809369, -0.8759178040381812],& + [0.04268788542106363, 0.6977089871215867],& + [0.08366825542528471, -1.550734546264721],& + [0.163989780633558, -0.914238745928742],& + [0.3214199700417737, -7.695432458480354],& + [0.6299831412818762, 0.7664599928539246],& + [1.234766956912478, -15.13222834843327],& + [2.420143235548455, -8.418580508674495],& + [4.743480741674971, -14.03690791991539],& + [9.297222253682943, 2.96312093490269],& + [18.22255561721856, -36.19670291896909],& + [35.71620900974838, 13.41782479127869],& + [70.00376965910681, -23.77897806721739],& + [137.2073885318493, 14.42077518673614],& + [268.9264815224247, -25.35044422606006],& + [527.0959037839524, 17.96012891735882],& + [1033.107971416546, -11.24856573601926]],& + shape=[2, 19])) + case (97) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -2.865375375462648],& + [0.02177953337809369, 3.926992408135789],& + [0.04268788542106363, -5.816062264433185],& + [0.08366825542528471, 6.418859034675734],& + [0.163989780633558, -9.108706058876123],& + [0.3214199700417737, 0.3518077436510794],& + [0.6299831412818762, -5.829751471017516],& + [1.234766956912478, -10.88447724983416],& + [2.420143235548455, -11.9520087785495],& + [4.743480741674971, -13.21245201023703],& + [9.297222253682943, 3.761390193918487],& + [18.22255561721856, -36.3438545972167],& + [35.71620900974838, 12.17036457988434],& + [70.00376965910681, -22.88232462131418],& + [137.2073885318493, 14.01021647267044],& + [268.9264815224247, -25.51406199159101],& + [527.0959037839524, 18.20551099110162],& + [1033.107971416546, -11.43606700550542]],& + shape=[2, 18])) + case (98) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.5638055074410318],& + [0.011112006825558, -0.3314587609547743],& + [0.02177953337809369, 0.1607012420454339],& + [0.04268788542106363, -0.6529201997673226],& + [0.08366825542528471, 0.1219027348161035],& + [0.163989780633558, -3.708631314104423],& + [0.3214199700417737, -0.992236091842642],& + [0.6299831412818762, -7.98284346939181],& + [1.234766956912478, -8.905040769954212],& + [2.420143235548455, -13.34273181058234],& + [4.743480741674971, -14.61109794711228],& + [9.297222253682943, 6.352543284767307],& + [18.22255561721856, -37.79880237695761],& + [35.71620900974838, 11.99755068751983],& + [70.00376965910681, -22.90154810203239],& + [137.2073885318493, 14.28561156988144],& + [268.9264815224247, -26.0949510296341],& + [527.0959037839524, 18.63151888386346],& + [1033.107971416546, -11.66376102311864]],& + shape=[2, 19])) + case (99) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.5891333977750719],& + [0.02177953337809369, 0.9461652379575298],& + [0.04268788542106363, -1.897463227816843],& + [0.08366825542528471, 0.3428371509444332],& + [0.163989780633558, -2.326674887410263],& + [0.3214199700417737, -1.321915196782356],& + [0.6299831412818762, -10.54910277063391],& + [1.234766956912478, -5.367796703212662],& + [2.420143235548455, -17.11180374817923],& + [4.743480741674971, -13.50728825165424],& + [9.297222253682943, 6.386164470051881],& + [18.22255561721856, -36.82220279372996],& + [35.71620900974838, 9.821322881092783],& + [70.00376965910681, -21.42957774992101],& + [137.2073885318493, 13.53093850146979],& + [268.9264815224247, -26.06581966963131],& + [527.0959037839524, 18.79566534800688],& + [1033.107971416546, -11.83431519277644]],& + shape=[2, 18])) + case (100) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -0.6745390652213246],& + [0.04268788542106363, 0.53190723573789],& + [0.08366825542528471, -2.795758437365294],& + [0.163989780633558, 1.495227232575417],& + [0.3214199700417737, -5.05615134164691],& + [0.6299831412818762, -6.728453058749437],& + [1.234766956912478, -9.123947560787201],& + [2.420143235548455, -13.82384353876114],& + [4.743480741674971, -18.39323494583368],& + [9.297222253682943, 11.01350556313992],& + [18.22255561721856, -39.47484817355871],& + [35.71620900974838, 10.68427317589521],& + [70.00376965910681, -22.41527084261179],& + [137.2073885318493, 14.55352161824703],& + [268.9264815224247, -27.10700306668878],& + [527.0959037839524, 19.42268694937229],& + [1033.107971416546, -12.10807174374349]],& + shape=[2, 17])) + case (101) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.4966458467201278],& + [0.011112006825558, -0.3286206530647178],& + [0.02177953337809369, 0.3122100784348731],& + [0.04268788542106363, -0.9907041115293396],& + [0.08366825542528471, 0.1729696697802865],& + [0.163989780633558, -3.064263089385349],& + [0.3214199700417737, -1.354272019525524],& + [0.6299831412818762, -6.595116499054711],& + [1.234766956912478, -11.05630834726617],& + [2.420143235548455, -11.48283587914193],& + [4.743480741674971, -22.05247733485885],& + [9.297222253682943, 13.85336030262988],& + [18.22255561721856, -40.37057800334878],& + [35.71620900974838, 10.19471216341481],& + [70.00376965910681, -22.4375556637533],& + [137.2073885318493, 14.92790234088898],& + [268.9264815224247, -27.77531688497402],& + [527.0959037839524, 19.89183466543909],& + [1033.107971416546, -12.3482948879651]],& + shape=[2, 19])) + case (102) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -2.562327903906805],& + [0.02177953337809369, 3.148097679325247],& + [0.04268788542106363, -4.535494620007739],& + [0.08366825542528471, 4.556646459701369],& + [0.163989780633558, -5.732067410544914],& + [0.3214199700417737, -3.128131917585051],& + [0.6299831412818762, -1.469511281349696],& + [1.234766956912478, -15.33482826589898],& + [2.420143235548455, -8.47271971165901],& + [4.743480741674971, -25.42581175809028],& + [9.297222253682943, 15.83235777798109],& + [18.22255561721856, -40.32028293528128],& + [35.71620900974838, 8.980225399252959],& + [70.00376965910681, -21.96551027835812],& + [137.2073885318493, 14.97167128068395],& + [268.9264815224247, -28.24860798905138],& + [527.0959037839524, 20.27681683580158],& + [1033.107971416546, -12.57052136101294]],& + shape=[2, 18])) + case (103) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -1.211295226274331],& + [0.011112006825558, 1.505637007463065],& + [0.02177953337809369, -3.598538076605109],& + [0.04268788542106363, 3.275135800504358],& + [0.08366825542528471, -5.817219881391793],& + [0.163989780633558, 6.411204687523423],& + [0.3214199700417737, -14.4850705179997],& + [0.6299831412818762, 7.6131461734185],& + [1.234766956912478, -20.5398186952516],& + [2.420143235548455, -5.313271041959524],& + [4.743480741674971, -28.66799433797132],& + [9.297222253682943, 17.455484941951],& + [18.22255561721856, -39.9505325332284],& + [35.71620900974838, 7.643531463574618],& + [70.00376965910681, -21.50010807067156],& + [137.2073885318493, 15.04890404129401],& + [268.9264815224247, -28.74584604194388],& + [527.0959037839524, 20.6723204087466],& + [1033.107971416546, -12.79567010117836]],& + shape=[2, 19])) + case (104) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.9183556490023506],& + [0.02177953337809369, 1.043555888873584],& + [0.04268788542106363, -1.954030304581238],& + [0.08366825542528471, 0.7684354505754527],& + [0.163989780633558, -4.03080639865766],& + [0.3214199700417737, -1.252932431818408],& + [0.6299831412818762, -7.673803286768816],& + [1.234766956912478, -8.499880532406678],& + [2.420143235548455, -11.69981972704409],& + [4.743480741674971, -25.80101706250571],& + [9.297222253682943, 14.08215762715554],& + [18.22255561721856, -35.4055245029158],& + [35.71620900974838, 3.038401144265663],& + [70.00376965910681, -18.60282251168974],& + [137.2073885318493, 13.4429808894638],& + [268.9264815224247, -28.24940170533955],& + [527.0959037839524, 20.63811064208858],& + [1033.107971416546, -12.92524752969258]],& + shape=[2, 18])) + case (105) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.548976326186676],& + [0.04268788542106363, 2.27564196754247],& + [0.08366825542528471, -4.489908279851079],& + [0.163989780633558, 2.148587442934513],& + [0.3214199700417737, -8.061700131744146],& + [0.6299831412818762, -2.077075835317373],& + [1.234766956912478, -13.61903039366007],& + [2.420143235548455, -5.894809454679489],& + [4.743480741674971, -31.71297904103994],& + [9.297222253682943, 17.57063820213079],& + [18.22255561721856, -36.59750148653984],& + [35.71620900974838, 3.275496244430542],& + [70.00376965910681, -19.55945435166359],& + [137.2073885318493, 14.57954128086567],& + [268.9264815224247, -29.38289213553071],& + [527.0959037839524, 21.30480756051838],& + [1033.107971416546, -13.21038526220946]],& + shape=[2, 17])) + case (106) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.677533250494136],& + [0.02177953337809369, 0.2179312683578019],& + [0.04268788542106363, -0.6385374820438301],& + [0.08366825542528471, -0.4703897007120759],& + [0.163989780633558, -3.14500232030332],& + [0.3214199700417737, -2.719048737026242],& + [0.6299831412818762, -6.523536682208942],& + [1.234766956912478, -10.09148898527928],& + [2.420143235548455, -8.259423639814486],& + [4.743480741674971, -29.99767864411115],& + [9.297222253682943, 14.31740106421057],& + [18.22255561721856, -32.19788229413098],& + [35.71620900974838, -0.8937135681626387],& + [70.00376965910681, -17.17504293331876],& + [137.2073885318493, 13.36162125691772],& + [268.9264815224247, -29.11113783938345],& + [527.0959037839524, 21.36629231978441],& + [1033.107971416546, -13.36282983228121]],& + shape=[2, 18])) + case (107) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -1.298646724545804],& + [0.02177953337809369, 0.4464604489946851],& + [0.04268788542106363, -0.9783423846031383],& + [0.08366825542528471, -0.02447341351398791],& + [0.163989780633558, -1.253272487632785],& + [0.3214199700417737, -6.344697961523707],& + [0.6299831412818762, -4.171289879297547],& + [1.234766956912478, -10.51525339042564],& + [2.420143235548455, -8.44407281158783],& + [4.743480741674971, -29.44113088228914],& + [9.297222253682943, 11.7560197278799],& + [18.22255561721856, -28.42866041330853],& + [35.71620900974838, -4.391887385980226],& + [70.00376965910681, -15.39038378477562],& + [137.2073885318493, 12.57688123430125],& + [268.9264815224247, -29.09306853171438],& + [527.0959037839524, 21.53507042268757],& + [1033.107971416546, -13.53925178266506]],& + shape=[2, 18])) + case (108) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.8341201077157905],& + [0.02177953337809369, 0.8790079144666834],& + [0.04268788542106363, -2.283173940496454],& + [0.08366825542528471, 1.475081697575661],& + [0.163989780633558, -3.167066785023053],& + [0.3214199700417737, -2.77909827102485],& + [0.6299831412818762, -9.160898144582461],& + [1.234766956912478, -8.925981476153538],& + [2.420143235548455, -6.70056432452111],& + [4.743480741674971, -31.38374833459966],& + [9.297222253682943, 11.287273288297],& + [18.22255561721856, -26.52256742934696],& + [35.71620900974838, -6.170834725373425],& + [70.00376965910681, -15.04709996806923],& + [137.2073885318493, 12.83545416744892],& + [268.9264815224247, -29.69612549326848],& + [527.0959037839524, 21.96771418547723],& + [1033.107971416546, -13.77325225309048]],& + shape=[2, 18])) + case (109) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.407885967637412],& + [0.04268788542106363, 1.344102207571268],& + [0.08366825542528471, -3.147294190712273],& + [0.163989780633558, 2.097782246768475],& + [0.3214199700417737, -7.831320263445377],& + [0.6299831412818762, -4.908788286149502],& + [1.234766956912478, -14.03986150026321],& + [2.420143235548455, -1.154428042471409],& + [4.743480741674971, -35.68506939709187],& + [9.297222253682943, 12.74505364894867],& + [18.22255561721856, -26.45730164647102],& + [35.71620900974838, -6.238136500120163],& + [70.00376965910681, -16.10822957009077],& + [137.2073885318493, 14.08763639628887],& + [268.9264815224247, -30.88333916664124],& + [527.0959037839524, 22.65012596547604],& + [1033.107971416546, -14.06304593395907]],& + shape=[2, 17])) + case (110) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -0.8473364649689756],& + [0.04268788542106363, 0.02715228963643312],& + [0.08366825542528471, -1.438781350851059],& + [0.163989780633558, 0.3357661515474319],& + [0.3214199700417737, -5.682243831455708],& + [0.6299831412818762, -7.300320878624916],& + [1.234766956912478, -13.3563629090786],& + [2.420143235548455, -0.9442454874515533],& + [4.743480741674971, -35.01565833389759],& + [9.297222253682943, 9.891752883791924],& + [18.22255561721856, -22.94107347726822],& + [35.71620900974838, -8.95118299126625],& + [70.00376965910681, -15.17304385453463],& + [137.2073885318493, 13.92209500074387],& + [268.9264815224247, -31.21789243072271],& + [527.0959037839524, 22.96292967163026],& + [1033.107971416546, -14.27155398722971]],& + shape=[2, 17])) + case (111) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.6835231560231705],& + [0.02177953337809369, 0.17575886806992],& + [0.04268788542106363, -0.9472186794073423],& + [0.08366825542528471, -0.01717608273520455],& + [0.163989780633558, -2.179500749678482],& + [0.3214199700417737, -3.199406468178495],& + [0.6299831412818762, -8.11611665478631],& + [1.234766956912478, -13.98707836359245],& + [2.420143235548455, -0.4670339062431594],& + [4.743480741674971, -34.22056054472341],& + [9.297222253682943, 7.027167659776751],& + [18.22255561721856, -19.65827765141148],& + [35.71620900974838, -11.29485685401596],& + [70.00376965910681, -14.57168279995676],& + [137.2073885318493, 13.97929956112057],& + [268.9264815224247, -31.67386135307606],& + [527.0959037839524, 23.32571672275662],& + [1033.107971416546, -14.49164954789558]],& + shape=[2, 18])) + case (112) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.7436983334214347],& + [0.02177953337809369, -0.4710327829033076],& + [0.04268788542106363, -0.2087244133585955],& + [0.08366825542528471, -0.005182653274459881],& + [0.163989780633558, -2.022545835352503],& + [0.3214199700417737, -4.964443393429974],& + [0.6299831412818762, -5.140563590084639],& + [1.234766956912478, -16.83545307665918],& + [2.420143235548455, 1.174309486872517],& + [4.743480741674971, -34.19984179674066],& + [9.297222253682943, 4.930194775515702],& + [18.22255561721856, -17.24860304151662],& + [35.71620900974838, -12.76138948102016],& + [70.00376965910681, -14.68927820818499],& + [137.2073885318493, 14.528755688807],& + [268.9264815224247, -32.41096889413893],& + [527.0959037839524, 23.80656543147052],& + [1033.107971416546, -14.73809988258029]],& + shape=[2, 18])) + case (113) + allocate(out(19, 2)) + out(:,:) = transpose(reshape([[0.005669391237529597, -0.7244503730306064],& + [0.011112006825558, 0.7372723947355553],& + [0.02177953337809369, -1.990498364346422],& + [0.04268788542106363, 1.342310738691594],& + [0.08366825542528471, -3.026690916114603],& + [0.163989780633558, 1.554312489308359],& + [0.3214199700417737, -8.040784788434394],& + [0.6299831412818762, -2.255246505344985],& + [1.234766956912478, -18.99387099919841],& + [2.420143235548455, 1.915332954435144],& + [4.743480741674971, -33.34905883995816],& + [9.297222253682943, 2.295104585122317],& + [18.22255561721856, -14.63662634743378],& + [35.71620900974838, -14.22919883392751],& + [70.00376965910681, -14.83910924103111],& + [137.2073885318493, 15.0828600958921],& + [268.9264815224247, -33.13887666189112],& + [527.0959037839524, 24.28053725860082],& + [1033.107971416546, -14.98331864607479]],& + shape=[2, 19])) + case (114) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.942411746713333],& + [0.04268788542106363, 2.37050702329725],& + [0.08366825542528471, -4.897245339117944],& + [0.163989780633558, 0.7749787140637636],& + [0.3214199700417737, -6.501573912799358],& + [0.6299831412818762, -1.626044757664204],& + [1.234766956912478, -20.45031990855932],& + [2.420143235548455, 2.594327971339226],& + [4.743480741674971, -32.82015891373158],& + [9.297222253682943, 0.3242318332195282],& + [18.22255561721856, -12.92179788649082],& + [35.71620900974838, -14.77549800276756],& + [70.00376965910681, -15.74182532727718],& + [137.2073885318493, 16.15276426076889],& + [268.9264815224247, -34.16295129060745],& + [527.0959037839524, 24.8795893471688],& + [1033.107971416546, -15.2565720641287]],& + shape=[2, 17])) + case (115) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.053460385359358],& + [0.04268788542106363, 1.639023249968886],& + [0.08366825542528471, -3.7128916811198],& + [0.163989780633558, 1.03508884459734],& + [0.3214199700417737, -7.818995296955109],& + [0.6299831412818762, -2.034415453672409],& + [1.234766956912478, -18.12701560556889],& + [2.420143235548455, -0.5084394887089729],& + [4.743480741674971, -29.25786279141903],& + [9.297222253682943, -3.976335898041725],& + [18.22255561721856, -9.447393417358398],& + [35.71620900974838, -16.67346948385239],& + [70.00376965910681, -15.5764399766922],& + [137.2073885318493, 16.42775212973356],& + [268.9264815224247, -34.69646213203669],& + [527.0959037839524, 25.26409793831408],& + [1033.107971416546, -15.48278055182891]],& + shape=[2, 17])) + case (116) + allocate(out(18, 2)) + out(:,:) = transpose(reshape([[0.011112006825558, -0.9318931638278798],& + [0.02177953337809369, 0.5207830175164645],& + [0.04268788542106363, -2.367354397235886],& + [0.08366825542528471, 1.371776267587848],& + [0.163989780633558, -5.066408341424903],& + [0.3214199700417737, -1.842410333112639],& + [0.6299831412818762, -7.916420451118029],& + [1.234766956912478, -12.13566579081089],& + [2.420143235548455, -6.306347028585151],& + [4.743480741674971, -23.58655345597072],& + [9.297222253682943, -9.851472971582552],& + [18.22255561721856, -4.863588897918817],& + [35.71620900974838, -19.3744182215305],& + [70.00376965910681, -14.77910132508259],& + [137.2073885318493, 16.22196791728493],& + [268.9264815224247, -34.92878696892876],& + [527.0959037839524, 25.5159581573098],& + [1033.107971416546, -15.68006401256972]],& + shape=[2, 18])) + case (117) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -2.112764893099666],& + [0.04268788542106363, 1.670027275569737],& + [0.08366825542528471, -3.775026024319232],& + [0.163989780633558, 0.4969745390117168],& + [0.3214199700417737, -8.05486012995243],& + [0.6299831412818762, -2.02515933662653],& + [1.234766956912478, -17.29834204912186],& + [2.420143235548455, -1.692559435963631],& + [4.743480741674971, -27.32995729148388],& + [9.297222253682943, -7.386572480201721],& + [18.22255561721856, -7.504521444439888],& + [35.71620900974838, -16.0801872164011],& + [70.00376965910681, -18.62356871366501],& + [137.2073885318493, 19.26550386846066],& + [268.9264815224247, -37.08027223497629],& + [527.0959037839524, 26.59029909782112],& + [1033.107971416546, -16.05901353061199]],& + shape=[2, 17])) + case (118) + allocate(out(17, 2)) + out(:,:) = transpose(reshape([[0.02177953337809369, -1.294760107470211],& + [0.04268788542106363, -0.3777095396071672],& + [0.08366825542528471, -1.15623075235635],& + [0.163989780633558, -2.062383782118559],& + [0.3214199700417737, -6.740785725414753],& + [0.6299831412818762, -3.014338135719299],& + [1.234766956912478, -16.3562148809433],& + [2.420143235548455, -2.396625004708767],& + [4.743480741674971, -26.42468926310539],& + [9.297222253682943, -8.888857021927834],& + [18.22255561721856, -6.852011650800705],& + [35.71620900974838, -15.48754817247391],& + [70.00376965910681, -20.30353319644928],& + [137.2073885318493, 20.72343978285789],& + [268.9264815224247, -38.26823274046183],& + [527.0959037839524, 27.2466142848134],& + [1033.107971416546, -16.34613409411395]],& + shape=[2, 17])) + case default + call error("Bad atomic number supplied!") + end select + + end subroutine get_sap_data + +end module sap \ No newline at end of file diff --git a/slateratom/prog/main.F90 b/slateratom/prog/main.F90 index 9ac24388..3f22d3dd 100644 --- a/slateratom/prog/main.F90 +++ b/slateratom/prog/main.F90 @@ -15,6 +15,7 @@ program HFAtom use output, only : write_eigvec, write_eigval, write_moments, write_energies,& & write_energies_tagged, write_potentials_file_standard, write_densities_file_standard,& & write_waves_file_standard, write_wave_coeffs_file, cusp_values, writeAveragePotential + use sap, only : sap_start_pot use totalenergy, only : getTotalEnergy, getTotalEnergyZora use dft, only : check_accuracy, dft_start_pot, density_grid use utilities, only : check_electron_number, check_convergence @@ -134,7 +135,8 @@ program HFAtom ! DFT start potential if (.not. (xcnr == xcFunctional%HF_Exchange)) then - call dft_start_pot(abcissa, num_mesh_points, nuc, vxc) + call sap_start_pot(abcissa, nuc, vxc) + ! call dft_start_pot(abcissa, num_mesh_points, nuc, vxc) end if ! build initial fock matrix, core hamiltonian only diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-C.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-C.skf index b948363e..edbe42d6 100644 --- a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-C.skf +++ b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-C.skf @@ -14,8 +14,8 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.385327719867E-01 -8.376675363321E-02 0.000000000000E+00 2.840347432011E-01 -2.382732485867E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.516690162904E-01 8.171730271037E-02 0.000000000000E+00 -2.293781587194E-01 1.612183087232E-01 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.057682402167E-01 -6.462623335249E-02 0.000000000000E+00 2.341397683067E-01 -1.901729152563E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.186341862813E-01 6.191133087953E-02 0.000000000000E+00 -1.878686339086E-01 1.268456159208E-01 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.756483328669E-01 -4.959767584353E-02 0.000000000000E+00 1.909765669556E-01 -1.502026908944E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.861934530822E-01 4.636971032291E-02 0.000000000000E+00 -1.514084797748E-01 9.829733669489E-02 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.385327719852E-01 -8.376675363286E-02 0.000000000000E+00 2.840347431995E-01 -2.382732485856E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.516690162907E-01 8.171730271059E-02 0.000000000000E+00 -2.293781587200E-01 1.612183087230E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.057682402155E-01 -6.462623335224E-02 0.000000000000E+00 2.341397683055E-01 -1.901729152554E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.186341862817E-01 6.191133087971E-02 0.000000000000E+00 -1.878686339091E-01 1.268456159206E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.756483328660E-01 -4.959767584335E-02 0.000000000000E+00 1.909765669548E-01 -1.502026908938E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.861934530826E-01 4.636971032307E-02 0.000000000000E+00 -1.514084797753E-01 9.829733669473E-02 RangeSep -CAM 1.000000 0.200000 0.000000 +CAM 1.000000000000E+00 2.000000000000E-01 0.000000000000E+00 diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf index abfa6ef5..7843459e 100644 --- a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf +++ b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf @@ -1,5 +1,5 @@ 0.200000 17 - 0.000000000000E+00 -2.725447457370E-01 -6.400000000000E-01 -2.227885069971E-02 0.000000000000E+00 4.296169345186E-01 4.296169345186E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 + 0.000000000000E+00 -2.725447457183E-01 -6.400000000000E-01 -2.227885069953E-02 0.000000000000E+00 4.296098409385E-01 4.296098409385E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 1.400700000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 @@ -15,8 +15,8 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.398534554916E-01 -7.422262637971E-02 0.000000000000E+00 2.475351290484E-01 -2.140419370030E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.152088904773E-01 6.154360459691E-02 0.000000000000E+00 -1.756356470075E-01 1.248197230168E-01 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.010969347871E-01 -5.580074594826E-02 0.000000000000E+00 1.987851838413E-01 -1.655244073453E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.812238646371E-01 4.531820634133E-02 0.000000000000E+00 -1.399129083938E-01 9.493842597522E-02 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.668348208848E-01 -4.170162975821E-02 0.000000000000E+00 1.578712051191E-01 -1.265853940311E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.497058014860E-01 3.293389905912E-02 0.000000000000E+00 -1.095037371491E-01 7.096486230961E-02 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.398534554873E-01 -7.422262637864E-02 0.000000000000E+00 2.475351290448E-01 -2.140419370003E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.152088904773E-01 6.154360459690E-02 0.000000000000E+00 -1.756356470075E-01 1.248197230168E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.010969347838E-01 -5.580074594750E-02 0.000000000000E+00 1.987851838386E-01 -1.655244073434E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.812238646371E-01 4.531820634132E-02 0.000000000000E+00 -1.399129083938E-01 9.493842597524E-02 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.668348208821E-01 -4.170162975767E-02 0.000000000000E+00 1.578712051171E-01 -1.265853940298E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.497058014860E-01 3.293389905911E-02 0.000000000000E+00 -1.095037371491E-01 7.096486230962E-02 RangeSep -CAM 1.000000 0.200000 0.000000 +CAM 1.000000000000E+00 2.000000000000E-01 0.000000000000E+00 From 6450631ab6d262783c3d575ce142ee26a90099fa Mon Sep 17 00:00:00 2001 From: Alex Maryewski <88265145+alexmaryewski@users.noreply.github.com> Date: Sat, 20 Jun 2026 16:04:59 +0200 Subject: [PATCH 2/8] Update slateratom/lib/sap.f90 Co-authored-by: Ben Hourahine --- slateratom/lib/sap.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/slateratom/lib/sap.f90 b/slateratom/lib/sap.f90 index 0e8fe73f..8c64eb33 100644 --- a/slateratom/lib/sap.f90 +++ b/slateratom/lib/sap.f90 @@ -2300,4 +2300,4 @@ subroutine get_sap_data(Natom, out) end subroutine get_sap_data -end module sap \ No newline at end of file +end module sap From 0abe6cd55bd5792375631c17edd2a20d41eb3d05 Mon Sep 17 00:00:00 2001 From: Alex Maryewski <88265145+alexmaryewski@users.noreply.github.com> Date: Sat, 20 Jun 2026 16:05:18 +0200 Subject: [PATCH 3/8] Update slateratom/lib/sap.f90 Co-authored-by: Ben Hourahine --- slateratom/lib/sap.f90 | 1 - 1 file changed, 1 deletion(-) diff --git a/slateratom/lib/sap.f90 b/slateratom/lib/sap.f90 index 8c64eb33..bbd5a0ae 100644 --- a/slateratom/lib/sap.f90 +++ b/slateratom/lib/sap.f90 @@ -1,6 +1,5 @@ !> Module for atomic guess through superposition of atomic potentials !! (SAP) method - module sap !> Reference: From 8c446c42c05775b914853f3fc95cf7999bcb758f Mon Sep 17 00:00:00 2001 From: Alex Maryewski <88265145+alexmaryewski@users.noreply.github.com> Date: Sat, 20 Jun 2026 16:05:46 +0200 Subject: [PATCH 4/8] Update slateratom/lib/sap.f90 Co-authored-by: Ben Hourahine --- slateratom/lib/sap.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/slateratom/lib/sap.f90 b/slateratom/lib/sap.f90 index bbd5a0ae..97e65131 100644 --- a/slateratom/lib/sap.f90 +++ b/slateratom/lib/sap.f90 @@ -44,7 +44,7 @@ subroutine sap_start_pot(abcissa, nuc, v) real(dp), allocatable :: sap_data(:, :) allocate(zeff, mold=abcissa) - zeff = 0.0_dp + zeff(:) = 0.0_dp v(:,:) = 0.0_dp From 9294c87595f2ae7bb875221589f837e981537d34 Mon Sep 17 00:00:00 2001 From: Alex Maryewski <88265145+alexmaryewski@users.noreply.github.com> Date: Sat, 20 Jun 2026 16:06:32 +0200 Subject: [PATCH 5/8] Update slateratom/lib/sap.f90 Co-authored-by: Ben Hourahine --- slateratom/lib/sap.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/slateratom/lib/sap.f90 b/slateratom/lib/sap.f90 index 97e65131..76a326f8 100644 --- a/slateratom/lib/sap.f90 +++ b/slateratom/lib/sap.f90 @@ -52,7 +52,7 @@ subroutine sap_start_pot(abcissa, nuc, v) ! compute effective charge do nexp = 1, size(sap_data, dim=1) - zeff(:) = zeff(:) + sap_data(nexp, 2) * erfc(sqrt(sap_data(nexp, 1)) * abcissa) + zeff(:) = zeff + sap_data(nexp, 2) * erfc(sqrt(sap_data(nexp, 1)) * abcissa) end do v(:, 1) = v(:, 1) + zeff / abcissa From de2fe6c89e8a5eb625af5379c999ec5068d56a54 Mon Sep 17 00:00:00 2001 From: Alex Maryewski <88265145+alexmaryewski@users.noreply.github.com> Date: Sat, 20 Jun 2026 16:06:55 +0200 Subject: [PATCH 6/8] Update slateratom/lib/sap.f90 Co-authored-by: Ben Hourahine --- slateratom/lib/sap.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/slateratom/lib/sap.f90 b/slateratom/lib/sap.f90 index 76a326f8..0474f5d8 100644 --- a/slateratom/lib/sap.f90 +++ b/slateratom/lib/sap.f90 @@ -65,7 +65,7 @@ end subroutine sap_start_pot !> Get tabulated SAP data array - subroutine get_sap_data(Natom, out) + subroutine get_sap_data(zAtom, out) !> nuclear charge of atom integer, intent(in) :: Natom From eb551303dc6de9e5a3904a8681469738b676d7cd Mon Sep 17 00:00:00 2001 From: Alex Maryewski <88265145+alexmaryewski@users.noreply.github.com> Date: Sat, 20 Jun 2026 16:10:11 +0200 Subject: [PATCH 7/8] Update slateratom/lib/sap.f90 Co-authored-by: Ben Hourahine --- slateratom/lib/sap.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/slateratom/lib/sap.f90 b/slateratom/lib/sap.f90 index 0474f5d8..73825d6c 100644 --- a/slateratom/lib/sap.f90 +++ b/slateratom/lib/sap.f90 @@ -2294,7 +2294,7 @@ subroutine get_sap_data(zAtom, out) [1033.107971416546, -16.34613409411395]],& shape=[2, 17])) case default - call error("Bad atomic number supplied!") + call error("Unsupported atomic number supplied!") end select end subroutine get_sap_data From 2c390204d0ee801643919a8edec8ed27af426489 Mon Sep 17 00:00:00 2001 From: Alexander Maryewski Date: Sat, 20 Jun 2026 17:52:27 +0200 Subject: [PATCH 8/8] guess is now an option; add tests --- .gitignore | 1 + sktools/src/sktools/calculators/slateratom.py | 18 ++- slateratom/lib/dft.f90 | 6 +- slateratom/lib/globals.f90 | 3 + slateratom/lib/hamiltonian.f90 | 16 +-- slateratom/lib/input.F90 | 11 +- slateratom/lib/sap.f90 | 4 +- slateratom/prog/main.F90 | 26 ++-- .../prog/sktable/GGA-PBE96/SAP_Guess/_N-N.skf | 25 ++++ .../prog/sktable/GGA-PBE96/SAP_Guess/_N-O.skf | 24 ++++ .../prog/sktable/GGA-PBE96/SAP_Guess/_O-N.skf | 24 ++++ .../prog/sktable/GGA-PBE96/SAP_Guess/_O-O.skf | 25 ++++ test/prog/sktable/GGA-PBE96/SAP_Guess/config | 1 + .../sktable/GGA-PBE96/SAP_Guess/skdef.hsd | 114 ++++++++++++++++++ .../HYB-B3LYP/Non-Relativistic/_C-C.skf | 10 +- .../HYB-B3LYP/Non-Relativistic/_N-N.skf | 8 +- test/prog/sktable/HYB-PBE0/SAP_Guess/_C-C.skf | 25 ++++ test/prog/sktable/HYB-PBE0/SAP_Guess/_C-N.skf | 24 ++++ test/prog/sktable/HYB-PBE0/SAP_Guess/_N-C.skf | 24 ++++ test/prog/sktable/HYB-PBE0/SAP_Guess/_N-N.skf | 25 ++++ test/prog/sktable/HYB-PBE0/SAP_Guess/config | 1 + .../prog/sktable/HYB-PBE0/SAP_Guess/skdef.hsd | 114 ++++++++++++++++++ test/prog/sktable/tests | 2 + 23 files changed, 496 insertions(+), 35 deletions(-) create mode 100644 test/prog/sktable/GGA-PBE96/SAP_Guess/_N-N.skf create mode 100644 test/prog/sktable/GGA-PBE96/SAP_Guess/_N-O.skf create mode 100644 test/prog/sktable/GGA-PBE96/SAP_Guess/_O-N.skf create mode 100644 test/prog/sktable/GGA-PBE96/SAP_Guess/_O-O.skf create mode 100644 test/prog/sktable/GGA-PBE96/SAP_Guess/config create mode 100644 test/prog/sktable/GGA-PBE96/SAP_Guess/skdef.hsd create mode 100644 test/prog/sktable/HYB-PBE0/SAP_Guess/_C-C.skf create mode 100644 test/prog/sktable/HYB-PBE0/SAP_Guess/_C-N.skf create mode 100644 test/prog/sktable/HYB-PBE0/SAP_Guess/_N-C.skf create mode 100644 test/prog/sktable/HYB-PBE0/SAP_Guess/_N-N.skf create mode 100644 test/prog/sktable/HYB-PBE0/SAP_Guess/config create mode 100644 test/prog/sktable/HYB-PBE0/SAP_Guess/skdef.hsd diff --git a/.gitignore b/.gitignore index d1a19546..d42d53c7 100644 --- a/.gitignore +++ b/.gitignore @@ -11,3 +11,4 @@ __pycache__ _gitmsg.saved.txt *.egg-info dist +.vscode/ diff --git a/sktools/src/sktools/calculators/slateratom.py b/sktools/src/sktools/calculators/slateratom.py index 4fd25de3..f590b598 100644 --- a/sktools/src/sktools/calculators/slateratom.py +++ b/sktools/src/sktools/calculators/slateratom.py @@ -21,6 +21,9 @@ 'lcy-bnl' : 6, 'pbe0' : 7, 'b3lyp' : 8, 'camy-b3lyp' : 9, 'camy-pbeh' : 10} +GUESS_TYPES = {'Thomas-Fermi': 1, + 'SAP': 2} + INPUT_FILE = "slateratom.in" STDOUT_FILE = "output" DEFAULT_BINARY = "slateratom" @@ -64,11 +67,12 @@ class SlaterAtomSettings(sc.ClassDict): Maximal power for every angular momentum. """ - def __init__(self, exponents, maxpowers, scftol, maxscfiter): + def __init__(self, exponents, maxpowers, scfguess, scftol, maxscfiter): super().__init__() self.exponents = exponents self.maxpowers = maxpowers self.scftol = scftol + self.scfguess = scfguess self.maxscfiter = maxscfiter @classmethod @@ -77,11 +81,13 @@ def fromhsd(cls, root, query): exponents = sc.get_shellvalues_list(node, query, conv.float1) node = query.getchild(root, "maxpowers") maxpowers = sc.get_shellvalues_list(node, query, conv.int0) + scfguess = query.getvalue( + root, "scfguess", defvalue="Thomas-Fermi") scftol = query.getvalue( root, "scftolerance", converter=conv.float0, defvalue=1.0e-10) maxscfiter = query.getvalue( root, "maxscfiterations", converter=conv.int0, defvalue=120) - return cls(exponents, maxpowers, scftol, maxscfiter) + return cls(exponents, maxpowers, scfguess, scftol, maxscfiter) def __eq__(self, other): if not isinstance(other, SlaterAtomSettings): @@ -100,6 +106,8 @@ def __eq__(self, other): for ii in range(len(myexps)): if abs(myexps[ii] - otherexps[ii]) > sc.INPUT_FLOAT_TOLERANCE: return False + if (self.scfguess != other.scfguess): + return False if (abs(self.scftol - other.scftol) > sc.INPUT_FLOAT_TOLERANCE): return False @@ -159,6 +167,10 @@ def __init__(self, settings, atomconfig, functional, compressions): if len(settings.maxpowers) != atomconfig.maxang + 1: msg = "Slateratom: Missing STO max. powers for some shells" raise sc.SkgenException(msg) + + if self._settings.scfguess not in GUESS_TYPES.keys(): + msg = "SlaterAtom: unsupported guess (must be either Thomas-Fermi or SAP)" + raise sc.SkgenException(msg) if self._settings.scftol <= 0.0: msg = "Slateratom: SCF tolerance must be >0.0 a.u." @@ -365,6 +377,8 @@ def write(self, workdir): out.append("{:s} \t\t{:s} write eigenvectors".format( self._LOGICALSTRS[False], self._COMMENT)) + out.append("{} \t\t\t{:s} SCF guess".format(GUESS_TYPES[self._settings.scfguess], + self._COMMENT)) out.append("{} {:g} \t\t\t{:s} broyden mixer, mixing factor".format( 2, 0.1, self._COMMENT)) diff --git a/slateratom/lib/dft.f90 b/slateratom/lib/dft.f90 index cda52119..70a5cbfb 100644 --- a/slateratom/lib/dft.f90 +++ b/slateratom/lib/dft.f90 @@ -13,7 +13,7 @@ module dft implicit none private - public :: dft_start_pot, density_grid, dft_exc_energy, dft_vxc_energy + public :: thomas_fermi_start_pot, density_grid, dft_exc_energy, dft_vxc_energy public :: dft_exc_matrixelement, xalpha public :: check_accuracy @@ -25,7 +25,7 @@ module dft !! !! Generalized Thomas-Fermi atomic potential as published by R. Latter, !! Phys. Rev. 99, 510 (1955) eqn. 5/9 and implemented in Dirk Porezags scfatom. - pure subroutine dft_start_pot(abcissa, num_mesh_points, nuc, vxc) + pure subroutine thomas_fermi_start_pot(abcissa, num_mesh_points, nuc, vxc) !> numerical integration abcissas real(dp), intent(in) :: abcissa(:) @@ -59,7 +59,7 @@ pure subroutine dft_start_pot(abcissa, num_mesh_points, nuc, vxc) end do - end subroutine dft_start_pot + end subroutine thomas_fermi_start_pot !> Calculate and store density and density derivatives on radial grid. diff --git a/slateratom/lib/globals.f90 b/slateratom/lib/globals.f90 index 92e50a35..7c146c5c 100644 --- a/slateratom/lib/globals.f90 +++ b/slateratom/lib/globals.f90 @@ -178,6 +178,9 @@ module globals !> identifier of mixer integer :: mixnr + !> SCF guess ID + integer :: scfGuess + !> mixer instance type(TMixer), allocatable :: pMixer diff --git a/slateratom/lib/hamiltonian.f90 b/slateratom/lib/hamiltonian.f90 index 3ac4149c..14048574 100644 --- a/slateratom/lib/hamiltonian.f90 +++ b/slateratom/lib/hamiltonian.f90 @@ -17,7 +17,7 @@ module hamiltonian contains !> Main driver routine for Fock matrix build-up. Also calls mixer with potential matrix. - subroutine build_hamiltonian(pMixer, iScf, tt, uu, nuc, vconf, jj, kk, kk_lr, pp, max_l,& + subroutine build_hamiltonian(pMixer, iScf, scfGuess, tt, uu, nuc, vconf, jj, kk, kk_lr, pp, max_l,& & num_alpha, poly_order, problemsize, xcnr, num_mesh_points, weight, abcissa, vxc, alpha,& & pot_old, pot_new, tZora, ff, camAlpha, camBeta) @@ -27,6 +27,9 @@ subroutine build_hamiltonian(pMixer, iScf, tt, uu, nuc, vconf, jj, kk, kk_lr, pp !> current SCF step integer, intent(in) :: iScf + !> SCF guess ID + integer, intent(in) :: scfGuess + !> kinetic supervector real(dp), intent(in) :: tt(0:,:,:) @@ -176,15 +179,12 @@ subroutine build_hamiltonian(pMixer, iScf, tt, uu, nuc, vconf, jj, kk, kk_lr, pp end if ! build mixer input - if (iScf /= 0) then - pot_new(1, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(1, :,:,:) - pot_new(2, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(2, :,:,:) - else + if (iScf == 0 .and. scfGuess == 2) then pot_new(1, :,:,:) = -k_matrix(1, :,:,:) pot_new(2, :,:,:) = -k_matrix(2, :,:,:) - ! if Thomas-Fermi guess is used: - ! pot_new(1, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(1, :,:,:) - ! pot_new(2, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(2, :,:,:) + else + pot_new(1, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(1, :,:,:) + pot_new(2, :,:,:) = -real(nuc, dp) * uu + j_matrix - k_matrix(2, :,:,:) end if ! mixer diff --git a/slateratom/lib/input.F90 b/slateratom/lib/input.F90 index c3f01454..adf04a35 100644 --- a/slateratom/lib/input.F90 +++ b/slateratom/lib/input.F90 @@ -20,8 +20,8 @@ module input !> Reads in all properties, except for occupation numbers. subroutine read_input_1(nuc, max_l, occ_shells, maxiter, scftol, poly_order, min_alpha,& & max_alpha, num_alpha, tAutoAlphas, alpha, conf_type, confInp, num_occ, num_power,& - & num_alphas, xcnr, tPrintEigvecs, tZora, mixnr, mixing_factor, xalpha_const, omega,& - & camAlpha, camBeta, grid_params) + & num_alphas, xcnr, tPrintEigvecs, tZora, mixnr, mixing_factor, scfGuess, xalpha_const,& + & omega,camAlpha, camBeta, grid_params) !> nuclear charge, i.e. atomic number integer, intent(out) :: nuc @@ -85,6 +85,9 @@ subroutine read_input_1(nuc, max_l, occ_shells, maxiter, scftol, poly_order, min !> mixing factor real(dp), intent(out) :: mixing_factor + + !> SCF guess + integer, intent(out) :: scfGuess !> exchange parameter for X-Alpha exchange real(dp), intent(out) :: xalpha_const @@ -251,6 +254,10 @@ subroutine read_input_1(nuc, max_l, occ_shells, maxiter, scftol, poly_order, min write(*, '(A)') 'Print Eigenvectors ? .true./.false.' read(*,*) tPrintEigvecs + write(*, '(A)') 'Enter SCF guess:& + & 1: Thomas-Fermi, 2: superposition of atomic potentials (SAP)' + read(*,*) scfGuess + write(*, '(A)') 'Enter mixer and mixing parameter <1:& & 1: Simple mixer, 2: Broyden mixer' read(*,*) mixnr, mixing_factor diff --git a/slateratom/lib/sap.f90 b/slateratom/lib/sap.f90 index 73825d6c..a410af58 100644 --- a/slateratom/lib/sap.f90 +++ b/slateratom/lib/sap.f90 @@ -68,12 +68,12 @@ end subroutine sap_start_pot subroutine get_sap_data(zAtom, out) !> nuclear charge of atom - integer, intent(in) :: Natom + integer, intent(in) :: zAtom !> output array real(dp), intent(out), allocatable:: out(:, :) - select case (Natom) + select case (zAtom) case (1) allocate(out(4, 2)) out(:,:) = transpose(reshape([[0.04268788542106363, -0.4185582672035864],& diff --git a/slateratom/prog/main.F90 b/slateratom/prog/main.F90 index 3f22d3dd..f3e1e355 100644 --- a/slateratom/prog/main.F90 +++ b/slateratom/prog/main.F90 @@ -17,7 +17,7 @@ program HFAtom & write_waves_file_standard, write_wave_coeffs_file, cusp_values, writeAveragePotential use sap, only : sap_start_pot use totalenergy, only : getTotalEnergy, getTotalEnergyZora - use dft, only : check_accuracy, dft_start_pot, density_grid + use dft, only : check_accuracy, thomas_fermi_start_pot, density_grid use utilities, only : check_electron_number, check_convergence use zora_routines, only : scaled_zora use cmdargs, only : parse_command_arguments @@ -62,8 +62,8 @@ program HFAtom call parse_command_arguments() call read_input_1(nuc, max_l, occ_shells, maxiter, scftol, poly_order, min_alpha, max_alpha,& & num_alpha, tAutoAlphas, alpha, conf_type, confInp, num_occ, num_power, num_alphas, xcnr,& - & tPrintEigvecs, tZora, mixnr, mixing_factor, xalpha_const, omega, camAlpha, camBeta,& - & grid_params) + & tPrintEigvecs, tZora, mixnr, mixing_factor, scfGuess, xalpha_const, omega, camAlpha,& + & camBeta, grid_params) problemsize = num_power * num_alphas @@ -135,8 +135,16 @@ program HFAtom ! DFT start potential if (.not. (xcnr == xcFunctional%HF_Exchange)) then - call sap_start_pot(abcissa, nuc, vxc) - ! call dft_start_pot(abcissa, num_mesh_points, nuc, vxc) + + select case (scfGuess) + case (2) + call sap_start_pot(abcissa, nuc, vxc) + case (1) + call thomas_fermi_start_pot(abcissa, num_mesh_points, nuc, vxc) + case default + call error('Unsupported guess.') + end select + end if ! build initial fock matrix, core hamiltonian only @@ -147,9 +155,9 @@ program HFAtom pot_old(:,:,:,:) = 0.0_dp ! kinetic energy, nuclear-electron, and confinement matrix elements which are constant during SCF - call build_hamiltonian(pMixer, 0, tt, uu, nuc, vconf_matrix, jj, kk, kk_lr, pp, max_l, num_alpha,& - & poly_order, problemsize, xcnr, num_mesh_points, weight, abcissa, vxc, alpha, pot_old,& - & pot_new, tZora, ff, camAlpha, camBeta) + call build_hamiltonian(pMixer, scfGuess, 0, tt, uu, nuc, vconf_matrix, jj, kk, kk_lr, pp, max_l,& + & num_alpha, poly_order, problemsize, xcnr, num_mesh_points, weight, abcissa, vxc, alpha,& + & pot_old, pot_new, tZora, ff, camAlpha, camBeta) ! self-consistency cycles write(*,*) 'Energies in Hartree' @@ -171,7 +179,7 @@ program HFAtom & dz, xcnr, omega, camAlpha, camBeta, rho, drho, ddrho, vxc, exc, xalpha_const) ! build Fock matrix and get total energy during SCF - call build_hamiltonian(pMixer, iScf, tt, uu, nuc, vconf_matrix, jj, kk, kk_lr, pp, max_l,& + call build_hamiltonian(pMixer, scfGuess, iScf, tt, uu, nuc, vconf_matrix, jj, kk, kk_lr, pp, max_l,& & num_alpha, poly_order, problemsize, xcnr, num_mesh_points, weight, abcissa, vxc, alpha,& & pot_old, pot_new, tZora, ff, camAlpha, camBeta) diff --git a/test/prog/sktable/GGA-PBE96/SAP_Guess/_N-N.skf b/test/prog/sktable/GGA-PBE96/SAP_Guess/_N-N.skf new file mode 100644 index 00000000..77ec9246 --- /dev/null +++ b/test/prog/sktable/GGA-PBE96/SAP_Guess/_N-N.skf @@ -0,0 +1,25 @@ +0.200000 22 + 0.000000000000E+00 -2.606903243991E-01 -6.400000000000E-01 -1.273233142894E-02 0.000000000000E+00 4.308373885638E-01 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3.925505460909E-02 -5.344114957432E-03 0.000000000000E+00 2.615232893117E-02 -1.545311937262E-02 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.294412038133E-02 3.261199214350E-03 0.000000000000E+00 -1.539680886254E-02 7.260135298151E-03 diff --git a/test/prog/sktable/GGA-PBE96/SAP_Guess/config b/test/prog/sktable/GGA-PBE96/SAP_Guess/config new file mode 100644 index 00000000..fe945713 --- /dev/null +++ b/test/prog/sktable/GGA-PBE96/SAP_Guess/config @@ -0,0 +1 @@ +N,O N,O diff --git a/test/prog/sktable/GGA-PBE96/SAP_Guess/skdef.hsd b/test/prog/sktable/GGA-PBE96/SAP_Guess/skdef.hsd new file mode 100644 index 00000000..518e8127 --- /dev/null +++ b/test/prog/sktable/GGA-PBE96/SAP_Guess/skdef.hsd @@ -0,0 +1,114 @@ +SkdefVersion = 1 + +Globals { + Superposition = density + XCFunctional = pbe {} +} + +AtomParameters { + + N { + AtomConfig { + AtomicNumber = 7 + Mass = 14.007 + Occupations { + 1S = 1.0 1.0 + 2S = 1.0 1.0 + 2P = 2.0 1.0 + } + ValenceShells = 2s 2p + Relativistics = None + } + DftbAtom { + ShellResolved = No + DensityCompression = PowerCompression{ Power = 2; Radius = 11.0 } + WaveCompressions = SingleAtomCompressions { + S = PowerCompression { Power = 2; Radius = 2.2 } + P = PowerCompression { Power = 2; Radius = 2.2 } + } + CustomizedOnsites { + 2s = -0.64 + } + SCFGuess = SAP + } + } + + O { + AtomConfig { + AtomicNumber = 8 + Mass = 16.01 + Occupations { + 1S = 1.0 1.0 + 2S = 1.0 1.0 + 2P = 2.0 2.0 + } + ValenceShells = 2s 2p + Relativistics = None + } + DftbAtom { + ShellResolved = No + DensityCompression = PowerCompression{ Power = 2; Radius = 9.0 } + WaveCompressions = SingleAtomCompressions { + S = PowerCompression { Power = 2; Radius = 2.3 } + P = PowerCompression { Power = 2; Radius = 2.3 } + } + SCFGuess = SAP + } + } + +} + + +OnecenterParameters { + + $StandardDeltaFilling { + DeltaFilling = 0.01 + } + + N { + $StandardDeltaFilling + Calculator = SlaterAtom { + Exponents { + S = 0.5 1.2 2.9 7.0 + P = 0.5 1.2 2.9 7.0 + } + MaxPowers { + S = 2 + P = 2 + } + } + } + + O { + $StandardDeltaFilling + Calculator = SlaterAtom { + Exponents { + S = 0.5 1.26 3.17 8.0 + P = 0.5 1.26 3.17 8.0 + } + MaxPowers { + S = 2 + P = 2 + } + } + } +} + +TwoCenterParameters { + + $EqGrid = EquidistantGrid { + GridStart = 4.0 + GridSeparation = 0.2 + Tolerance = 5e-5 + MaxDistance = -4.5 + } + + $SkTwocnt_300_150 = Sktwocnt { + IntegrationPoints = 300 150 + } + + N-N { Grid = $EqGrid; Calculator = $SkTwocnt_300_150 } + N-O { Grid = $EqGrid; Calculator = $SkTwocnt_300_150 } + O-O { Grid = $EqGrid; Calculator = $SkTwocnt_300_150 } + +} diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf index 6f7e7689..607123c8 100644 --- a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf +++ b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf @@ -1,5 +1,5 @@ 0.200000 17 - 0.000000000000E+00 -1.907858170251E-01 -5.666359870843E-01 -7.057168277463E-02 0.000000000000E+00 3.582851292291E-01 3.582851292291E-01 0.000000000000E+00 2.000000000000E+00 2.000000000000E+00 + 0.000000000000E+00 -1.907858170251E-01 -5.666359870843E-01 -7.057168277476E-02 0.000000000000E+00 3.582851292288E-01 3.582851292288E-01 0.000000000000E+00 2.000000000000E+00 2.000000000000E+00 1.201000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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7843459e..edec2cba 100644 --- a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf +++ b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf @@ -1,5 +1,5 @@ 0.200000 17 - 0.000000000000E+00 -2.725447457183E-01 -6.400000000000E-01 -2.227885069953E-02 0.000000000000E+00 4.296098409385E-01 4.296098409385E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 + 0.000000000000E+00 -2.725447457370E-01 -6.400000000000E-01 -2.227885069954E-02 0.000000000000E+00 4.296169345196E-01 4.296169345196E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 1.400700000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.209103581738E-01 -2.510220854089E-02 0.000000000000E+00 1.062285028097E-01 -7.886320157188E-02 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -9.786072787960E-02 1.671819390588E-02 0.000000000000E+00 -6.322003113303E-02 3.638309998039E-02 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.742748840751E-02 -1.839742419209E-02 0.000000000000E+00 8.162721617047E-02 -5.823775769877E-02 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -7.669650026162E-02 1.153359045484E-02 0.000000000000E+00 -4.664177240158E-02 2.548739158560E-02 +RangeSep +CAM 1.000000 0.350000 0.000000 diff --git a/test/prog/sktable/HYB-PBE0/SAP_Guess/config b/test/prog/sktable/HYB-PBE0/SAP_Guess/config new file mode 100644 index 00000000..03fd460a --- /dev/null +++ b/test/prog/sktable/HYB-PBE0/SAP_Guess/config @@ -0,0 +1 @@ +C,N C,N diff --git a/test/prog/sktable/HYB-PBE0/SAP_Guess/skdef.hsd b/test/prog/sktable/HYB-PBE0/SAP_Guess/skdef.hsd new file mode 100644 index 00000000..678937b8 --- /dev/null +++ b/test/prog/sktable/HYB-PBE0/SAP_Guess/skdef.hsd @@ -0,0 +1,114 @@ +SkdefVersion = 1 + +Globals { + Superposition = density + XCFunctional = PBE0 {alpha = 0.35} +} + +AtomParameters { + + C { + AtomConfig { + AtomicNumber = 6 + Mass = 12.01 + Occupations { + 1S = 1.0 1.0 + 2S = 1.0 1.0 + 2P = 2.0 0.0 + } + ValenceShells = 2s 2p + Relativistics = None + } + DftbAtom { + ShellResolved = No + DensityCompression = PowerCompression { Power = 2; Radius = 7.0 } + WaveCompressions = SingleAtomCompressions { + S = PowerCompression { Power = 2; Radius = 2.7 } + P = PowerCompression { Power = 2; Radius = 2.7 } + } + SCFGuess = SAP + } + } + + N { + AtomConfig { + AtomicNumber = 7 + Mass = 14.007 + Occupations { + 1S = 1.0 1.0 + 2S = 1.0 1.0 + 2P = 2.0 1.0 + } + ValenceShells = 2s 2p + Relativistics = None + } + DftbAtom { + ShellResolved = No + DensityCompression = PowerCompression{ Power = 2; Radius = 11.0 } + WaveCompressions = SingleAtomCompressions { + S = PowerCompression { Power = 2; Radius = 2.2 } + P = PowerCompression { Power = 2; Radius = 2.2 } + } + CustomizedOnsites { + 2s = -0.64 + } + SAPGuess = SAP + } + } + +} + + +OnecenterParameters { + + $StandardDeltaFilling { + DeltaFilling = 0.01 + } + + C { + $StandardDeltaFilling + Calculator = SlaterAtom { + Exponents { + S = 0.5 1.14 2.62 6.0 + P = 0.5 1.14 2.62 6.0 + } + MaxPowers { + S = 2 + P = 2 + } + } + } + + N { + $StandardDeltaFilling + Calculator = SlaterAtom { + Exponents { + S = 0.5 1.2 2.9 7.0 + P = 0.5 1.2 2.9 7.0 + } + MaxPowers { + S = 2 + P = 2 + } + } + } +} + +TwoCenterParameters { + + $EqGrid = EquidistantGrid { + GridStart = 3.6 + GridSeparation = 0.2 + Tolerance = 5e-5 + MaxDistance = -4.1 + } + + $SkTwocnt_300_150 = Sktwocnt { + IntegrationPoints = 300 150 + } + + C-C { Grid = $EqGrid; Calculator = $SkTwocnt_300_150 } + C-N { Grid = $EqGrid; Calculator = $SkTwocnt_300_150 } + N-N { Grid = $EqGrid; Calculator = $SkTwocnt_300_150 } + +} diff --git a/test/prog/sktable/tests b/test/prog/sktable/tests index 69c729ce..9419862f 100644 --- a/test/prog/sktable/tests +++ b/test/prog/sktable/tests @@ -8,7 +8,9 @@ LDA-PW91/Non-Relativistic/Dynamic-noconv LDA-PW91/Non-Relativistic/Power LDA-PW91/Non-Relativistic/WS GGA-PBE96/Non-Relativistic +GGA-PBE96/SAP_Guess HYB-PBE0/Non-Relativistic +HYB-PBE0/SAP_Guess HYB-B3LYP/Non-Relativistic LCY-BNL/Non-Relativistic LCY-PBE96/Non-Relativistic