Searched refs:idiag (Results 1 – 25 of 166) sorted by relevance
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51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 241.672685893641102 residual = 262.91294881929502552 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.221786251301069 residual = 70.94123745733753653 … ik = 1 is = 1 idiag = 3 dE(Ry) = 72.114378360957431 residual = 84.12670439323675054 … ik = 1 is = 1 idiag = 4 dE(Ry) = 48.090267667210341 residual = 55.82864836464121155 … ik = 1 is = 1 idiag = 5 dE(Ry) = 30.688674116583613 residual = 35.40146992304549756 … ik = 1 is = 1 idiag = 6 dE(Ry) = 18.577491099916827 residual = 21.48604130850733557 … ik = 1 is = 1 idiag = 7 dE(Ry) = 10.860909894906586 residual = 12.74451541026346958 … ik = 1 is = 1 idiag = 8 dE(Ry) = 5.955077204423302 residual = 9.22620270814645659 … ik = 1 is = 1 idiag = 9 dE(Ry) = 6.593591349499368 residual = 9.11045248932797660 … ik = 1 is = 1 idiag = 10 dE(Ry) = 3.436710358743871 residual = 5.521951662912197[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 241.026495021026989 residual = 262.43448974039699852 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.187983733900552 residual = 70.96123010917006053 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.860087179434089 residual = 83.80102248757033654 … ik = 1 is = 1 idiag = 4 dE(Ry) = 48.024377228283825 residual = 55.46465336629763255 … ik = 1 is = 1 idiag = 5 dE(Ry) = 30.481847764788014 residual = 35.09270874015655356 … ik = 1 is = 1 idiag = 6 dE(Ry) = 18.402628421417695 residual = 21.23212745939871557 … ik = 1 is = 1 idiag = 7 dE(Ry) = 10.522856360287765 residual = 12.34361504482273758 … ik = 1 is = 1 idiag = 8 dE(Ry) = 6.166524038307289 residual = 8.39511483076115959 … ik = 1 is = 1 idiag = 9 dE(Ry) = 6.282872982966504 residual = 8.95997718604219960 … ik = 1 is = 1 idiag = 10 dE(Ry) = 3.382541317457086 residual = 5.020706840879995[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 241.320513908511998 residual = 262.53956644759637152 … ik = 1 is = 1 idiag = 2 dE(Ry) = 53.829664102145330 residual = 70.77863410267713153 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.538078377258785 residual = 83.43375169966236654 … ik = 1 is = 1 idiag = 4 dE(Ry) = 47.792573913719409 residual = 55.37223969710471055 … ik = 1 is = 1 idiag = 5 dE(Ry) = 30.887618999688584 residual = 35.64660804057764056 … ik = 1 is = 1 idiag = 6 dE(Ry) = 18.666137017008793 residual = 21.65769830458149457 … ik = 1 is = 1 idiag = 7 dE(Ry) = 10.848131889717138 residual = 12.57146311782935858 … ik = 1 is = 1 idiag = 8 dE(Ry) = 5.814130074993234 residual = 8.47903041145798459 … ik = 1 is = 1 idiag = 9 dE(Ry) = 6.766982341096424 residual = 9.23803858101028360 … ik = 1 is = 1 idiag = 10 dE(Ry) = 3.513573597423079 residual = 5.532696841556034[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 241.230620540223271 residual = 262.56576035713374052 … ik = 1 is = 1 idiag = 2 dE(Ry) = 53.989595913027870 residual = 70.87048313045764353 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.600106900856304 residual = 83.52425324957418754 … ik = 1 is = 1 idiag = 4 dE(Ry) = 48.002165656046813 residual = 55.64427538400685355 … ik = 1 is = 1 idiag = 5 dE(Ry) = 30.972080419109666 residual = 35.67134595406140856 … ik = 1 is = 1 idiag = 6 dE(Ry) = 18.608156639531728 residual = 21.43668389911789257 … ik = 1 is = 1 idiag = 7 dE(Ry) = 10.559592894973266 residual = 12.32396833484004458 … ik = 1 is = 1 idiag = 8 dE(Ry) = 6.258506022781504 residual = 9.10036875375141659 … ik = 1 is = 1 idiag = 9 dE(Ry) = 6.162384474365408 residual = 9.03625178132192160 … ik = 1 is = 1 idiag = 10 dE(Ry) = 3.463579655852059 residual = 5.711874729489004[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 241.623408697233771 residual = 262.95720996122497652 … ik = 1 is = 1 idiag = 2 dE(Ry) = 53.958360080940508 residual = 70.73249161523743653 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.495206222504947 residual = 83.20407574747513054 … ik = 1 is = 1 idiag = 4 dE(Ry) = 47.959156865242832 residual = 55.47168450459810255 … ik = 1 is = 1 idiag = 5 dE(Ry) = 30.908316419434129 residual = 35.54919187273098756 … ik = 1 is = 1 idiag = 6 dE(Ry) = 18.830973633382829 residual = 21.62185110664118157 … ik = 1 is = 1 idiag = 7 dE(Ry) = 10.712821435788488 residual = 12.49789236770873758 … ik = 1 is = 1 idiag = 8 dE(Ry) = 5.842076142988659 residual = 8.46303458900545559 … ik = 1 is = 1 idiag = 9 dE(Ry) = 6.664388513386251 residual = 9.20095097431140460 … ik = 1 is = 1 idiag = 10 dE(Ry) = 3.514084837233806 residual = 5.607924118439619[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 241.253757857851497 residual = 262.56966255150337052 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.261638498072557 residual = 71.05197090072216853 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.738967689654089 residual = 83.59693667242459054 … ik = 1 is = 1 idiag = 4 dE(Ry) = 47.985041150516793 residual = 55.71036657754987055 … ik = 1 is = 1 idiag = 5 dE(Ry) = 31.192744707139482 residual = 36.02295383456543556 … ik = 1 is = 1 idiag = 6 dE(Ry) = 18.617614929625642 residual = 21.56812185550149257 … ik = 1 is = 1 idiag = 7 dE(Ry) = 10.608896709972518 residual = 12.37318766007841158 … ik = 1 is = 1 idiag = 8 dE(Ry) = 5.943136382389358 residual = 8.81167547368678059 … ik = 1 is = 1 idiag = 9 dE(Ry) = 6.666951232629996 residual = 9.15170157917350760 … ik = 1 is = 1 idiag = 10 dE(Ry) = 3.504611259935445 residual = 5.589458542379168[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 241.431699410049191 residual = 262.65167351589906352 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.140152554460826 residual = 71.03106179468399353 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.950741517693416 residual = 83.82627370049893054 … ik = 1 is = 1 idiag = 4 dE(Ry) = 48.271120699851494 residual = 55.86047797981297755 … ik = 1 is = 1 idiag = 5 dE(Ry) = 30.786289481027381 residual = 35.40135836013097056 … ik = 1 is = 1 idiag = 6 dE(Ry) = 18.370419311895258 residual = 21.18006229676461457 … ik = 1 is = 1 idiag = 7 dE(Ry) = 10.780414130250835 residual = 12.45734433129128558 … ik = 1 is = 1 idiag = 8 dE(Ry) = 6.140604766986666 residual = 8.94244502144348159 … ik = 1 is = 1 idiag = 9 dE(Ry) = 6.714924876312832 residual = 9.24385428847074860 … ik = 1 is = 1 idiag = 10 dE(Ry) = 3.541497391996872 residual = 5.514636836250336[all …]
82 idiag= 2; in ale88o()88 idiag= 1; in ale88o()94 idiag= 1; in ale88o()100 idiag= 1; in ale88o()108 idiag= 1; in ale88o()116 idiag= 2; in ale88o()124 idiag= 1; in ale88o()132 idiag= 2; in ale88o()142 idiag= 2; in ale88o()154 idiag= 2; in ale88o()[all …]
26 integer irow(*),icol(*),ndim,i,neq,k,icr,istart,idiag,kflag local36 idiag=047 idiag=idiag+148 irow(idiag)=i-155 idiag=idiag+156 irow(idiag)=ndim
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.109290809313961 residual = 253.19706132848261952 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.216810292411168 residual = 69.60883802840338353 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.086819053031661 residual = 83.51379605678116054 … ik = 1 is = 1 idiag = 4 dE(Ry) = 71.933247567534835 residual = 81.42906536314581055 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.905088971976554 residual = 42.60175018961148756 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.791239769313307 residual = 25.43485428082595657 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.622469341424207 residual = 6.69206831752352058 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.023702876447143 residual = 0.05189609809652359 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000018808021935 residual = 0.00075980681264060 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003198323 residual = 0.000006841596252[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.506949300136796 residual = 253.35780402886320052 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.189392675294584 residual = 69.36978515520645853 … ik = 1 is = 1 idiag = 3 dE(Ry) = 70.925612185724191 residual = 83.31960689486062754 … ik = 1 is = 1 idiag = 4 dE(Ry) = 72.298215828091458 residual = 81.93170619644035955 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.873229371140411 residual = 42.55972056305813656 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.841741156913741 residual = 25.44224389121549457 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.696313792902046 residual = 6.74300433089082158 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.024584058288851 residual = 0.05330752061215859 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000018050687004 residual = 0.00075986864933360 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003115275 residual = 0.000006889125639[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.276232512119464 residual = 253.16895432937201352 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.292224721658897 residual = 69.49991630675427253 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.045103378314053 residual = 83.59933283361684254 … ik = 1 is = 1 idiag = 4 dE(Ry) = 73.967533213930807 residual = 82.61103098140962755 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.769146871563763 residual = 42.46319783763649356 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.854550633123665 residual = 25.38442426820274357 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.690867869048816 residual = 6.80728002351214158 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.034467413667418 residual = 0.06103201770689659 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000023331658788 residual = 0.00082852044386960 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003741881 residual = 0.000007298279925[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.384019635659001 residual = 253.34780438509974952 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.278145806359277 residual = 69.57567791907517653 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.018675424126997 residual = 83.41693457634639254 … ik = 1 is = 1 idiag = 4 dE(Ry) = 72.013947722334038 residual = 81.64378670887271055 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.779474864953855 residual = 42.51343891109456856 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.869777245905908 residual = 25.45621603132396957 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.677413688938167 residual = 6.80776701723683358 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.034013873953665 residual = 0.05601469631389359 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000020206753277 residual = 0.00077474401231660 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003297146 residual = 0.000007029042150[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.126900890963384 residual = 253.17779948818733352 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.227466629692572 residual = 69.66163390964318653 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.107000407831237 residual = 83.71016588343734154 … ik = 1 is = 1 idiag = 4 dE(Ry) = 71.181095609664197 residual = 81.49047461538208455 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.905277674960004 residual = 42.66779206222597856 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.823077549049202 residual = 25.44554863850267957 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.576133310602785 residual = 6.66177935530775958 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.023722445187184 residual = 0.05269563280571059 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000018565222035 residual = 0.00075739583279560 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003220194 residual = 0.000006722822223[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.174947012550547 residual = 253.33523698849708752 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.539240291993735 residual = 69.59396812162468453 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.116239577937932 residual = 83.50447117875542354 … ik = 1 is = 1 idiag = 4 dE(Ry) = 71.799752300959170 residual = 81.82664273744393355 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.884865719042011 residual = 42.67895385265227856 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.816664113349567 residual = 25.63737558040422557 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.613905947673373 residual = 6.69204522198198558 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.035473466101909 residual = 0.07256537595859659 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000027280433812 residual = 0.00087554855506860 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000004218037 residual = 0.000007797964377[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.520511914656140 residual = 253.40481838948818452 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.366897106802810 residual = 69.57788243263812053 … ik = 1 is = 1 idiag = 3 dE(Ry) = 70.979688344391036 residual = 83.36711778476245654 … ik = 1 is = 1 idiag = 4 dE(Ry) = 71.920634150312992 residual = 81.87597143370614155 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.928679945967659 residual = 42.64225360087314056 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.842252198807984 residual = 25.53513732752123757 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.819357366234968 residual = 6.94988678718691858 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.036779679597863 residual = 0.06497131674385359 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000023843577537 residual = 0.00083434003508060 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003822649 residual = 0.000081960509523[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.512527948533943 residual = 253.47396812092932852 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.065706763426618 residual = 69.32884766634639153 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.089732612587767 residual = 83.65925308466624754 … ik = 1 is = 1 idiag = 4 dE(Ry) = 70.542135053603744 residual = 80.95744626272481555 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.722122837758505 residual = 42.52984387987857056 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.834796952623307 residual = 25.55635306549884057 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.748355693207031 residual = 6.81402982430513558 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.023688763828523 residual = 0.05081950524563659 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000018045804687 residual = 0.00075501314598160 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003246470 residual = 0.000006947633592[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.334773022581231 residual = 253.34479784162556452 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.117346018643900 residual = 69.45860708200420753 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.256714705366903 residual = 83.60021375525859454 … ik = 1 is = 1 idiag = 4 dE(Ry) = 71.066118067301971 residual = 81.37364656676336955 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.775213743199885 residual = 42.38445024548027456 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.868545731902401 residual = 25.51059780049915957 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.712868778951901 residual = 6.79411275174244758 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.024583190063451 residual = 0.05625763536158459 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000019511287718 residual = 0.00076631906630960 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003227257 residual = 0.000006847995690[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.377047186764884 residual = 253.12811309897537652 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.171456134272972 residual = 69.40738708908803353 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.038762863762088 residual = 83.39957148121448054 … ik = 1 is = 1 idiag = 4 dE(Ry) = 74.058132170556547 residual = 82.62076344123327955 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.905632411546108 residual = 42.64814878875770956 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.809000777802353 residual = 25.47935841924278657 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.663660389794487 residual = 6.75998774455587458 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.026962893915120 residual = 0.05367307880772559 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000019147989626 residual = 0.00074909637517460 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003094435 residual = 0.000006725528879[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 233.975662422794443 residual = 252.98829396925856452 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.290252697107746 residual = 69.61817167469058653 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.027548090610111 residual = 83.66784438673845254 … ik = 1 is = 1 idiag = 4 dE(Ry) = 72.644951522431924 residual = 82.04300655906406855 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.764006536358139 residual = 42.43500517440909956 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.811503656308759 residual = 25.46392316859236657 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.486987485965955 residual = 6.59512411841668158 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.023706717222619 residual = 0.05280225994012759 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000019203930677 residual = 0.00076685099919360 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003242405 residual = 0.000007042457258[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 233.793428372429133 residual = 252.89202791432782652 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.359201477888263 residual = 69.55499022447007553 … ik = 1 is = 1 idiag = 3 dE(Ry) = 70.707215397018359 residual = 83.16168376413860154 … ik = 1 is = 1 idiag = 4 dE(Ry) = 71.641644851489730 residual = 81.47556947645850355 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.974202360531692 residual = 42.68509904834878256 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.830937557149554 residual = 25.44745713631222457 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.564446680891372 residual = 6.67037839200804858 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.024610949377247 residual = 0.05534050330892259 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000019744276187 residual = 0.00076564582228460 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003196448 residual = 0.000015178565375[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.328516871938234 residual = 253.34443901763145852 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.157384108316847 residual = 69.42630479345812953 … ik = 1 is = 1 idiag = 3 dE(Ry) = 70.947264318810227 residual = 83.45001481771991854 … ik = 1 is = 1 idiag = 4 dE(Ry) = 72.344951346586157 residual = 81.98582223279511555 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.846848974728303 residual = 42.50062003702636656 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.861757869425006 residual = 25.48251413418255157 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.699490556921049 residual = 6.75369661233671358 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.024749385951576 residual = 0.05155997577423159 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000018786456430 residual = 0.00078546278151860 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003403294 residual = 0.000007009420684[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.232432277205817 residual = 253.12107753043213252 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.436126566275306 residual = 69.58966074284556753 … ik = 1 is = 1 idiag = 3 dE(Ry) = 70.959248419475585 residual = 83.56319796416636354 … ik = 1 is = 1 idiag = 4 dE(Ry) = 72.709772793982268 residual = 81.98703959724747455 … ik = 1 is = 1 idiag = 5 dE(Ry) = 39.018786616353523 residual = 42.75696930086142856 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.804156944337251 residual = 25.37783461463440257 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.752230909526460 residual = 6.87351499962173158 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.025390956963027 residual = 0.05562252311481659 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000021014772827 residual = 0.00078356696110060 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003405873 residual = 0.000023423641919[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.135174872758483 residual = 253.17929427499589752 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.301933631377153 residual = 69.46672527633856553 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.094321312651857 residual = 83.51787171295913554 … ik = 1 is = 1 idiag = 4 dE(Ry) = 71.530358843807747 residual = 81.74207486090659855 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.929375783873027 residual = 42.69593442861488356 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.854966150886014 residual = 25.47066512673992057 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.681234012553148 residual = 6.75679953979722158 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.024457089660651 residual = 0.05311085683622759 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000019110484899 residual = 0.00075811437439760 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003155279 residual = 0.000006948006706[all …]
51 … ik = 1 is = 1 idiag = 1 dE(Ry) = 234.039967440431781 residual = 252.97784417784416252 … ik = 1 is = 1 idiag = 2 dE(Ry) = 54.324417103648528 residual = 69.47875504764591953 … ik = 1 is = 1 idiag = 3 dE(Ry) = 71.055133390734653 residual = 83.52986841764492054 … ik = 1 is = 1 idiag = 4 dE(Ry) = 71.705655959208428 residual = 81.31341042827408255 … ik = 1 is = 1 idiag = 5 dE(Ry) = 38.857282132647029 residual = 42.40034350010049056 … ik = 1 is = 1 idiag = 6 dE(Ry) = 23.856641848766586 residual = 25.56311369483428957 … ik = 1 is = 1 idiag = 7 dE(Ry) = 6.631032105547121 residual = 6.70969269861551558 … ik = 1 is = 1 idiag = 8 dE(Ry) = 0.025413958277928 residual = 0.05439329661283959 … ik = 1 is = 1 idiag = 9 dE(Ry) = 0.000020652260886 residual = 0.00076179354214260 … ik = 1 is = 1 idiag = 10 dE(Ry) = 0.000000003380848 residual = 0.000010776200802[all …]