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0.2730000E+02 0.1022668E-02 0.0000000E+00 -0.3392043E-01 0.0000000E+00 0.1294892E-01 0.0000000E+00 + 0.2735000E+02 -0.3339013E-04 0.0000000E+00 -0.3120680E-01 0.0000000E+00 0.8408576E-02 0.0000000E+00 + 0.2740000E+02 -0.4338569E-03 0.0000000E+00 -0.3223272E-01 0.0000000E+00 0.7653472E-02 0.0000000E+00 + 0.2745000E+02 -0.5582167E-03 0.0000000E+00 -0.3421126E-01 0.0000000E+00 0.8194898E-02 0.0000000E+00 + 0.2750000E+02 -0.3801220E-03 0.0000000E+00 -0.3439960E-01 0.0000000E+00 0.8304032E-02 0.0000000E+00 + 0.2755000E+02 0.5647383E-04 0.0000000E+00 -0.3402875E-01 0.0000000E+00 0.7211908E-02 0.0000000E+00 + 0.2760000E+02 0.7473344E-03 0.0000000E+00 -0.3615011E-01 0.0000000E+00 0.7820964E-02 0.0000000E+00 + 0.2765000E+02 0.1491712E-02 0.0000000E+00 -0.3845573E-01 0.0000000E+00 0.8344975E-02 0.0000000E+00 + 0.2770000E+02 0.1933219E-02 0.0000000E+00 -0.4027999E-01 0.0000000E+00 0.8180501E-02 0.0000000E+00 + 0.2775000E+02 0.2222836E-02 0.0000000E+00 -0.4077663E-01 0.0000000E+00 0.6733786E-02 0.0000000E+00 + 0.2780000E+02 0.2342483E-02 0.0000000E+00 -0.4049202E-01 0.0000000E+00 0.4826231E-02 0.0000000E+00 + 0.2785000E+02 0.2309838E-02 0.0000000E+00 -0.4022295E-01 0.0000000E+00 0.3013594E-02 0.0000000E+00 + 0.2790000E+02 0.2075707E-02 0.0000000E+00 -0.3911595E-01 0.0000000E+00 0.1401635E-02 0.0000000E+00 + 0.2795000E+02 0.1541520E-02 0.0000000E+00 -0.3801263E-01 0.0000000E+00 -0.4672630E-03 0.0000000E+00 + 0.2800000E+02 0.9349528E-03 0.0000000E+00 -0.3869559E-01 0.0000000E+00 -0.9789017E-03 0.0000000E+00 + 0.2805000E+02 0.2220267E-03 0.0000000E+00 -0.4054515E-01 0.0000000E+00 -0.1319457E-02 0.0000000E+00 + 0.2810000E+02 -0.4760578E-03 0.0000000E+00 -0.4191482E-01 0.0000000E+00 -0.2052927E-02 0.0000000E+00 + 0.2815000E+02 -0.9891583E-03 0.0000000E+00 -0.4381581E-01 0.0000000E+00 -0.2506907E-02 0.0000000E+00 + 0.2820000E+02 -0.1283445E-02 0.0000000E+00 -0.4381686E-01 0.0000000E+00 -0.3443999E-02 0.0000000E+00 + 0.2825000E+02 -0.1383073E-02 0.0000000E+00 -0.4259671E-01 0.0000000E+00 -0.4152977E-02 0.0000000E+00 + 0.2830000E+02 -0.1409422E-02 0.0000000E+00 -0.3882546E-01 0.0000000E+00 -0.6014003E-02 0.0000000E+00 + 0.2835000E+02 -0.1224714E-02 0.0000000E+00 -0.3617073E-01 0.0000000E+00 -0.6221853E-02 0.0000000E+00 + 0.2840000E+02 -0.9577700E-03 0.0000000E+00 -0.3538322E-01 0.0000000E+00 -0.6680048E-02 0.0000000E+00 + 0.2845000E+02 -0.5175794E-03 0.0000000E+00 -0.3859456E-01 0.0000000E+00 -0.4944107E-02 0.0000000E+00 + 0.2850000E+02 -0.3254854E-03 0.0000000E+00 -0.3944366E-01 0.0000000E+00 -0.6298219E-02 0.0000000E+00 + 0.2855000E+02 -0.1168322E-03 0.0000000E+00 -0.3948814E-01 0.0000000E+00 -0.8081486E-02 0.0000000E+00 + 0.2860000E+02 0.8941481E-04 0.0000000E+00 -0.3846440E-01 0.0000000E+00 -0.1018646E-01 0.0000000E+00 + 0.2865000E+02 0.3846101E-03 0.0000000E+00 -0.3908152E-01 0.0000000E+00 -0.1114549E-01 0.0000000E+00 + 0.2870000E+02 0.5915199E-03 0.0000000E+00 -0.4395686E-01 0.0000000E+00 -0.8543676E-02 0.0000000E+00 + 0.2875000E+02 0.4974689E-03 0.0000000E+00 -0.4632206E-01 0.0000000E+00 -0.7413026E-02 0.0000000E+00 + 0.2880000E+02 0.2373891E-03 0.0000000E+00 -0.4871784E-01 0.0000000E+00 -0.5509516E-02 0.0000000E+00 + 0.2885000E+02 -0.2409058E-04 0.0000000E+00 -0.4695777E-01 0.0000000E+00 -0.4804408E-02 0.0000000E+00 + 0.2890000E+02 0.2146067E-04 0.0000000E+00 -0.4565059E-01 0.0000000E+00 -0.3004159E-02 0.0000000E+00 + 0.2895000E+02 0.2178945E-03 0.0000000E+00 -0.4574725E-01 0.0000000E+00 0.2234636E-03 0.0000000E+00 + 0.2900000E+02 0.4413751E-03 0.0000000E+00 -0.4634199E-01 0.0000000E+00 0.2441991E-02 0.0000000E+00 + 0.2905000E+02 0.3394075E-03 0.0000000E+00 -0.4420228E-01 0.0000000E+00 0.1049215E-02 0.0000000E+00 + 0.2910000E+02 0.1865958E-03 0.0000000E+00 -0.3933769E-01 0.0000000E+00 -0.2313328E-02 0.0000000E+00 + 0.2915000E+02 -0.1713376E-03 0.0000000E+00 -0.3380054E-01 0.0000000E+00 -0.5982279E-02 0.0000000E+00 + 0.2920000E+02 -0.6068744E-03 0.0000000E+00 -0.2718373E-01 0.0000000E+00 -0.9383127E-02 0.0000000E+00 + 0.2925000E+02 -0.1147908E-02 0.0000000E+00 -0.2219946E-01 0.0000000E+00 -0.1166130E-01 0.0000000E+00 + 0.2930000E+02 -0.1558125E-02 0.0000000E+00 -0.1670679E-01 0.0000000E+00 -0.1471598E-01 0.0000000E+00 + 0.2935000E+02 -0.1722798E-02 0.0000000E+00 -0.1148086E-01 0.0000000E+00 -0.1763517E-01 0.0000000E+00 + 0.2940000E+02 -0.1631872E-02 0.0000000E+00 -0.9101704E-02 0.0000000E+00 -0.1803050E-01 0.0000000E+00 + 0.2945000E+02 -0.1431971E-02 0.0000000E+00 -0.6639223E-02 0.0000000E+00 -0.1831777E-01 0.0000000E+00 + 0.2950000E+02 -0.1200682E-02 0.0000000E+00 -0.3855949E-02 0.0000000E+00 -0.1809347E-01 0.0000000E+00 + 0.2955000E+02 -0.8135484E-03 0.0000000E+00 -0.1971419E-02 0.0000000E+00 -0.1794283E-01 0.0000000E+00 + 0.2960000E+02 -0.3124356E-03 0.0000000E+00 -0.3606010E-03 0.0000000E+00 -0.1839388E-01 0.0000000E+00 + 0.2965000E+02 0.1728162E-03 0.0000000E+00 -0.8172785E-03 0.0000000E+00 -0.1789944E-01 0.0000000E+00 + 0.2970000E+02 0.5025700E-03 0.0000000E+00 -0.2457543E-02 0.0000000E+00 -0.1676939E-01 0.0000000E+00 + 0.2975000E+02 0.5431874E-03 0.0000000E+00 -0.2465342E-02 0.0000000E+00 -0.1626704E-01 0.0000000E+00 + 0.2980000E+02 0.5337482E-03 0.0000000E+00 -0.1793594E-02 0.0000000E+00 -0.1529409E-01 0.0000000E+00 + 0.2985000E+02 0.5273634E-03 0.0000000E+00 -0.8946448E-04 0.0000000E+00 -0.1484579E-01 0.0000000E+00 + 0.2990000E+02 0.5995650E-03 0.0000000E+00 0.2639514E-02 0.0000000E+00 -0.1500153E-01 0.0000000E+00 + 0.2995000E+02 0.6788420E-03 0.0000000E+00 0.4155401E-02 0.0000000E+00 -0.1419089E-01 0.0000000E+00 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.erg b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.erg index e7ae042316..a4f15de58a 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.erg +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.erg @@ -1,2 +1,3 @@ - -0.328220E+02 0.820743E+01 0.147120E-02 0.000000E+00 0.100000E+00 0.293946E-03 0.882571E-03 0.000000E+00 0.000000E+00 0.000000E+00 - -0.329167E+02 0.823461E+01 0.146961E-02 0.000000E+00 0.100000E+00 0.294217E-03 0.881913E-03 0.000000E+00 0.000000E+00 0.000000E+00 + -0.325971E+02 0.856293E+01 0.148424E-02 0.000000E+00 0.100000E+00 0.274615E-03 0.879430E-03 0.000000E+00 0.000000E+00 0.000000E+00 + -0.325971E+02 0.856293E+01 0.148424E-02 0.000000E+00 0.100000E+00 0.274615E-03 0.879430E-03 0.000000E+00 0.000000E+00 0.000000E+00 + -0.325971E+02 0.856293E+01 0.148424E-02 0.000000E+00 0.100000E+00 0.274615E-03 0.879430E-03 0.879428E-03 0.000000E+00 0.000000E+00 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.f01 b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.f01 index 311ca548c8..ed9b476414 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.f01 +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.f01 @@ -1,601 +1,601 @@ # Q OW-OW OW-HW HW-HW - 0.0000000E+00 -0.3181442E+01 0.0000000E+00 -0.3132200E+01 0.0000000E+00 -0.3349286E+01 0.0000000E+00 - 0.5000000E-01 -0.3145594E+01 0.0000000E+00 -0.3106564E+01 0.0000000E+00 -0.3302764E+01 0.0000000E+00 - 0.1000000E+00 -0.3050517E+01 0.0000000E+00 -0.3036463E+01 0.0000000E+00 -0.3177112E+01 0.0000000E+00 - 0.1500000E+00 -0.2927768E+01 0.0000000E+00 -0.2940029E+01 0.0000000E+00 -0.3008481E+01 0.0000000E+00 - 0.2000000E+00 -0.2814659E+01 0.0000000E+00 -0.2840235E+01 0.0000000E+00 -0.2841639E+01 0.0000000E+00 - 0.2500000E+00 -0.2739449E+01 0.0000000E+00 -0.2756812E+01 0.0000000E+00 -0.2713837E+01 0.0000000E+00 - 0.3000000E+00 -0.2710666E+01 0.0000000E+00 -0.2700161E+01 0.0000000E+00 -0.2642230E+01 0.0000000E+00 - 0.3500000E+00 -0.2716594E+01 0.0000000E+00 -0.2668939E+01 0.0000000E+00 -0.2620306E+01 0.0000000E+00 - 0.4000000E+00 -0.2733325E+01 0.0000000E+00 -0.2652236E+01 0.0000000E+00 -0.2623781E+01 0.0000000E+00 - 0.4500000E+00 -0.2737546E+01 0.0000000E+00 -0.2635262E+01 0.0000000E+00 -0.2622760E+01 0.0000000E+00 - 0.5000000E+00 -0.2717320E+01 0.0000000E+00 -0.2605705E+01 0.0000000E+00 -0.2594733E+01 0.0000000E+00 - 0.5500000E+00 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-0.3205581E+01 -0.3205581E+01 -0.2805099E+01 -0.2805099E+01 -0.2617573E+01 -0.2617573E+01 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.p01 b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.p01 index b77d6f32bb..f106d010dd 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.p01 +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.p01 @@ -1,405 +1,405 @@ # r OW-OW OW-HW HW-HW - 0.0000000E+00 -0.1391981E-04 0.4600083E+16 -0.3757277E-05 0.4600083E+16 -0.1213178E-04 0.4600083E+16 - 0.7500000E-02 -0.1391981E-04 0.4600083E+16 -0.3757277E-05 0.4600083E+16 -0.1213178E-04 0.4600083E+16 - 0.3000000E-01 -0.1415657E-04 0.7187637E+14 -0.3776571E-05 0.7187637E+14 -0.1213935E-04 0.7187637E+14 - 0.5999999E-01 -0.3362060E-02 0.8984543E+13 -0.2766084E-03 0.8984543E+13 -0.1192843E-03 0.8984543E+13 - 0.9000000E-01 -0.1961782E+00 0.2662085E+13 -0.1598813E-01 0.2662085E+13 -0.6288126E-02 0.2662085E+13 - 0.1200000E+00 -0.1556170E+01 0.4486258E+12 -0.1265851E+00 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0.1430997E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1388997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1391997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1394997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1397997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1400997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1403997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1406997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1409997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1412997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1415997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1418997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1421997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1424997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1427997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 + 0.1430997E+02 -0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1433997E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1436997E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1439997E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.q01 b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.q01 index 1d3560e3f1..5dbc37eb4a 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.q01 +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.q01 @@ -1,598 +1,598 @@ # Q OW-OW OW-HW HW-HW - 0.1500000E+00 -0.2871415E+01 0.0000000E+00 -0.2717458E+01 0.0000000E+00 -0.3022564E+01 0.0000000E+00 - 0.2000000E+00 -0.2869120E+01 0.0000000E+00 -0.2724715E+01 0.0000000E+00 -0.2983172E+01 0.0000000E+00 - 0.2500000E+00 -0.2871554E+01 0.0000000E+00 -0.2727094E+01 0.0000000E+00 -0.2953766E+01 0.0000000E+00 - 0.3000000E+00 -0.2879122E+01 0.0000000E+00 -0.2724460E+01 0.0000000E+00 -0.2938107E+01 0.0000000E+00 - 0.3500000E+00 -0.2890026E+01 0.0000000E+00 -0.2718708E+01 0.0000000E+00 -0.2934222E+01 0.0000000E+00 - 0.4000000E+00 -0.2901384E+01 0.0000000E+00 -0.2712639E+01 0.0000000E+00 -0.2936005E+01 0.0000000E+00 - 0.4500000E+00 -0.2910762E+01 0.0000000E+00 -0.2708535E+01 0.0000000E+00 -0.2936259E+01 0.0000000E+00 - 0.5000000E+00 -0.2917328E+01 0.0000000E+00 -0.2707085E+01 0.0000000E+00 -0.2929850E+01 0.0000000E+00 - 0.5500000E+00 -0.2898217E+01 0.0000000E+00 -0.2700006E+01 0.0000000E+00 -0.2874462E+01 0.0000000E+00 - 0.6000000E+00 -0.2906964E+01 0.0000000E+00 -0.2645669E+01 0.0000000E+00 -0.2844503E+01 0.0000000E+00 - 0.6500000E+00 -0.2901741E+01 0.0000000E+00 -0.2607829E+01 0.0000000E+00 -0.2800350E+01 0.0000000E+00 - 0.7000000E+00 -0.2893448E+01 0.0000000E+00 -0.2581486E+01 0.0000000E+00 -0.2735531E+01 0.0000000E+00 - 0.7500000E+00 -0.2890918E+01 0.0000000E+00 -0.2536513E+01 0.0000000E+00 -0.2688422E+01 0.0000000E+00 - 0.8000000E+00 -0.2883824E+01 0.0000000E+00 -0.2499118E+01 0.0000000E+00 -0.2633377E+01 0.0000000E+00 - 0.8500000E+00 -0.2889327E+01 0.0000000E+00 -0.2426198E+01 0.0000000E+00 -0.2609837E+01 0.0000000E+00 - 0.9000000E+00 -0.2878445E+01 0.0000000E+00 -0.2354065E+01 0.0000000E+00 -0.2575576E+01 0.0000000E+00 - 0.9500000E+00 -0.2852947E+01 0.0000000E+00 -0.2309408E+01 0.0000000E+00 -0.2512527E+01 0.0000000E+00 - 0.1000000E+01 -0.2826560E+01 0.0000000E+00 -0.2266299E+01 0.0000000E+00 -0.2426115E+01 0.0000000E+00 - 0.1050000E+01 -0.2811069E+01 0.0000000E+00 -0.2201568E+01 0.0000000E+00 -0.2349120E+01 0.0000000E+00 - 0.1100000E+01 -0.2790043E+01 0.0000000E+00 -0.2126327E+01 0.0000000E+00 -0.2275407E+01 0.0000000E+00 - 0.1150000E+01 -0.2766213E+01 0.0000000E+00 -0.2032736E+01 0.0000000E+00 -0.2209276E+01 0.0000000E+00 - 0.1200000E+01 -0.2730960E+01 0.0000000E+00 -0.1939716E+01 0.0000000E+00 -0.2134202E+01 0.0000000E+00 - 0.1250000E+01 -0.2694082E+01 0.0000000E+00 -0.1839233E+01 0.0000000E+00 -0.2053904E+01 0.0000000E+00 - 0.1300000E+01 -0.2629236E+01 0.0000000E+00 -0.1750404E+01 0.0000000E+00 -0.1955852E+01 0.0000000E+00 - 0.1350000E+01 -0.2556140E+01 0.0000000E+00 -0.1658123E+01 0.0000000E+00 -0.1841166E+01 0.0000000E+00 - 0.1400000E+01 -0.2477635E+01 0.0000000E+00 -0.1519586E+01 0.0000000E+00 -0.1738370E+01 0.0000000E+00 - 0.1450000E+01 -0.2379145E+01 0.0000000E+00 -0.1398930E+01 0.0000000E+00 -0.1589787E+01 0.0000000E+00 - 0.1500000E+01 -0.2243676E+01 0.0000000E+00 -0.1258682E+01 0.0000000E+00 -0.1432756E+01 0.0000000E+00 - 0.1550000E+01 -0.2085490E+01 0.0000000E+00 -0.1118847E+01 0.0000000E+00 -0.1243531E+01 0.0000000E+00 - 0.1600000E+01 -0.1907100E+01 0.0000000E+00 -0.9304824E+00 0.0000000E+00 -0.1068185E+01 0.0000000E+00 - 0.1650000E+01 -0.1717837E+01 0.0000000E+00 -0.7414749E+00 0.0000000E+00 -0.8649762E+00 0.0000000E+00 - 0.1700000E+01 -0.1474080E+01 0.0000000E+00 -0.5507845E+00 0.0000000E+00 -0.6583220E+00 0.0000000E+00 - 0.1750000E+01 -0.1213134E+01 0.0000000E+00 -0.3409752E+00 0.0000000E+00 -0.4694262E+00 0.0000000E+00 - 0.1800000E+01 -0.9108165E+00 0.0000000E+00 -0.1384688E+00 0.0000000E+00 -0.2991637E+00 0.0000000E+00 - 0.1850000E+01 -0.6471768E+00 0.0000000E+00 0.3109510E-01 0.0000000E+00 -0.1311357E+00 0.0000000E+00 - 0.1900000E+01 -0.3702749E+00 0.0000000E+00 0.1698495E+00 0.0000000E+00 -0.2868034E-02 0.0000000E+00 - 0.1950000E+01 -0.1480353E+00 0.0000000E+00 0.2750081E+00 0.0000000E+00 0.8326715E-01 0.0000000E+00 - 0.2000000E+01 0.2713222E-01 0.0000000E+00 0.3449749E+00 0.0000000E+00 0.1195831E+00 0.0000000E+00 - 0.2050000E+01 0.1420872E+00 0.0000000E+00 0.3571268E+00 0.0000000E+00 0.1376361E+00 0.0000000E+00 - 0.2100000E+01 0.2255003E+00 0.0000000E+00 0.3414769E+00 0.0000000E+00 0.1244463E+00 0.0000000E+00 - 0.2150000E+01 0.2534284E+00 0.0000000E+00 0.2909683E+00 0.0000000E+00 0.1057709E+00 0.0000000E+00 - 0.2200000E+01 0.2733198E+00 0.0000000E+00 0.2251406E+00 0.0000000E+00 0.8023374E-01 0.0000000E+00 - 0.2250000E+01 0.2568507E+00 0.0000000E+00 0.1672120E+00 0.0000000E+00 0.5276927E-01 0.0000000E+00 - 0.2300000E+01 0.2594878E+00 0.0000000E+00 0.1121404E+00 0.0000000E+00 0.1913668E-01 0.0000000E+00 - 0.2350000E+01 0.2522656E+00 0.0000000E+00 0.5327107E-01 0.0000000E+00 0.1034405E-01 0.0000000E+00 - 0.2400000E+01 0.2570421E+00 0.0000000E+00 0.8471735E-02 0.0000000E+00 0.1048986E-02 0.0000000E+00 - 0.2450000E+01 0.2605759E+00 0.0000000E+00 -0.4257914E-01 0.0000000E+00 0.1179545E-01 0.0000000E+00 - 0.2500000E+01 0.2932775E+00 0.0000000E+00 -0.8209269E-01 0.0000000E+00 0.1527953E-01 0.0000000E+00 - 0.2550000E+01 0.3638758E+00 0.0000000E+00 -0.1220722E+00 0.0000000E+00 0.1622116E-01 0.0000000E+00 - 0.2600000E+01 0.4356498E+00 0.0000000E+00 -0.1702353E+00 0.0000000E+00 0.2279146E-01 0.0000000E+00 - 0.2650000E+01 0.5194471E+00 0.0000000E+00 -0.2082507E+00 0.0000000E+00 0.1945906E-01 0.0000000E+00 - 0.2700000E+01 0.6274869E+00 0.0000000E+00 -0.2555327E+00 0.0000000E+00 0.1841749E-01 0.0000000E+00 - 0.2750000E+01 0.7249076E+00 0.0000000E+00 -0.2996464E+00 0.0000000E+00 0.2124085E-01 0.0000000E+00 - 0.2800000E+01 0.8390005E+00 0.0000000E+00 -0.3538157E+00 0.0000000E+00 0.3469601E-01 0.0000000E+00 - 0.2850000E+01 0.9158788E+00 0.0000000E+00 -0.3906561E+00 0.0000000E+00 0.4212601E-01 0.0000000E+00 - 0.2900000E+01 0.9676344E+00 0.0000000E+00 -0.4395023E+00 0.0000000E+00 0.6513828E-01 0.0000000E+00 - 0.2950000E+01 0.9821814E+00 0.0000000E+00 -0.5000316E+00 0.0000000E+00 0.1071864E+00 0.0000000E+00 - 0.3000000E+01 0.9272760E+00 0.0000000E+00 -0.5424413E+00 0.0000000E+00 0.1430726E+00 0.0000000E+00 - 0.3050000E+01 0.8262728E+00 0.0000000E+00 -0.5685416E+00 0.0000000E+00 0.1762803E+00 0.0000000E+00 - 0.3100000E+01 0.7076764E+00 0.0000000E+00 -0.5839514E+00 0.0000000E+00 0.2113436E+00 0.0000000E+00 - 0.3150000E+01 0.5280057E+00 0.0000000E+00 -0.5660609E+00 0.0000000E+00 0.2319368E+00 0.0000000E+00 - 0.3200000E+01 0.3499112E+00 0.0000000E+00 -0.5459154E+00 0.0000000E+00 0.2613651E+00 0.0000000E+00 - 0.3250000E+01 0.1461734E+00 0.0000000E+00 -0.5030542E+00 0.0000000E+00 0.2901926E+00 0.0000000E+00 - 0.3300000E+01 -0.5693469E-01 0.0000000E+00 -0.4617915E+00 0.0000000E+00 0.3261285E+00 0.0000000E+00 - 0.3350000E+01 -0.2186827E+00 0.0000000E+00 -0.3896365E+00 0.0000000E+00 0.3385952E+00 0.0000000E+00 - 0.3400000E+01 -0.3655568E+00 0.0000000E+00 -0.3329008E+00 0.0000000E+00 0.3605287E+00 0.0000000E+00 - 0.3450000E+01 -0.4721040E+00 0.0000000E+00 -0.2797681E+00 0.0000000E+00 0.3803965E+00 0.0000000E+00 - 0.3500000E+01 -0.5697243E+00 0.0000000E+00 -0.2196472E+00 0.0000000E+00 0.3832680E+00 0.0000000E+00 - 0.3550000E+01 -0.6504112E+00 0.0000000E+00 -0.1580303E+00 0.0000000E+00 0.3764104E+00 0.0000000E+00 - 0.3600000E+01 -0.6899826E+00 0.0000000E+00 -0.9944907E-01 0.0000000E+00 0.3554648E+00 0.0000000E+00 - 0.3650000E+01 -0.7183471E+00 0.0000000E+00 -0.4125572E-01 0.0000000E+00 0.3319808E+00 0.0000000E+00 - 0.3700000E+01 -0.7302511E+00 0.0000000E+00 0.3707463E-01 0.0000000E+00 0.2910004E+00 0.0000000E+00 - 0.3750000E+01 -0.7311003E+00 0.0000000E+00 0.9546179E-01 0.0000000E+00 0.2625224E+00 0.0000000E+00 - 0.3800000E+01 -0.7047889E+00 0.0000000E+00 0.1516335E+00 0.0000000E+00 0.2301443E+00 0.0000000E+00 - 0.3850000E+01 -0.6820266E+00 0.0000000E+00 0.1991436E+00 0.0000000E+00 0.2015324E+00 0.0000000E+00 - 0.3900000E+01 -0.6484334E+00 0.0000000E+00 0.2371636E+00 0.0000000E+00 0.1709880E+00 0.0000000E+00 - 0.3950000E+01 -0.6148230E+00 0.0000000E+00 0.2794855E+00 0.0000000E+00 0.1300048E+00 0.0000000E+00 - 0.4000000E+01 -0.5563841E+00 0.0000000E+00 0.3054761E+00 0.0000000E+00 0.9163742E-01 0.0000000E+00 - 0.4050000E+01 -0.4864821E+00 0.0000000E+00 0.3385384E+00 0.0000000E+00 0.4162407E-01 0.0000000E+00 - 0.4100000E+01 -0.4563760E+00 0.0000000E+00 0.3624310E+00 0.0000000E+00 -0.1568044E-02 0.0000000E+00 - 0.4150000E+01 -0.3635491E+00 0.0000000E+00 0.3713673E+00 0.0000000E+00 -0.3734795E-01 0.0000000E+00 - 0.4200000E+01 -0.2467511E+00 0.0000000E+00 0.3778060E+00 0.0000000E+00 -0.6929265E-01 0.0000000E+00 - 0.4250000E+01 -0.2203846E+00 0.0000000E+00 0.3702812E+00 0.0000000E+00 -0.8465465E-01 0.0000000E+00 - 0.4300000E+01 -0.1469850E+00 0.0000000E+00 0.3558467E+00 0.0000000E+00 -0.9916847E-01 0.0000000E+00 - 0.4350000E+01 -0.7436291E-01 0.0000000E+00 0.3469935E+00 0.0000000E+00 -0.1212688E+00 0.0000000E+00 - 0.4400000E+01 -0.3590015E-02 0.0000000E+00 0.3245319E+00 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0.0000000E+00 0.5770097E-02 0.0000000E+00 -0.1511804E-01 0.0000000E+00 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.r01 b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.r01 index 90597d6ae4..9f24aba7b4 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.r01 +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.r01 @@ -1,520 +1,520 @@ # r OW-OW OW-HW HW-HW - 0.0000000E+00 -0.5883364E+01 0.0000000E+00 -0.4515496E+00 0.0000000E+00 0.1413874E+01 0.0000000E+00 - 0.7500000E-02 -0.5880711E+01 0.0000000E+00 -0.4505873E+00 0.0000000E+00 0.1412459E+01 0.0000000E+00 - 0.3000000E-01 -0.5841186E+01 0.0000000E+00 -0.4370588E+00 0.0000000E+00 0.1391637E+01 0.0000000E+00 - 0.5999999E-01 -0.5715892E+01 0.0000000E+00 -0.4041010E+00 0.0000000E+00 0.1329840E+01 0.0000000E+00 - 0.9000000E-01 -0.5511239E+01 0.0000000E+00 -0.3760513E+00 0.0000000E+00 0.1241464E+01 0.0000000E+00 - 0.1200000E+00 -0.5233700E+01 0.0000000E+00 -0.3707399E+00 0.0000000E+00 0.1142874E+01 0.0000000E+00 - 0.1500000E+00 -0.4892580E+01 0.0000000E+00 -0.3857737E+00 0.0000000E+00 0.1048005E+01 0.0000000E+00 - 0.1800000E+00 -0.4499658E+01 0.0000000E+00 -0.3989446E+00 0.0000000E+00 0.9637004E+00 0.0000000E+00 - 0.2100000E+00 -0.4068525E+01 0.0000000E+00 -0.3843665E+00 0.0000000E+00 0.8881356E+00 0.0000000E+00 - 0.2400000E+00 -0.3613604E+01 0.0000000E+00 -0.3328137E+00 0.0000000E+00 0.8131030E+00 0.0000000E+00 - 0.2700000E+00 -0.3149063E+01 0.0000000E+00 -0.2610371E+00 0.0000000E+00 0.7291876E+00 0.0000000E+00 - 0.3000000E+00 -0.2688041E+01 0.0000000E+00 -0.2019119E+00 0.0000000E+00 0.6314712E+00 0.0000000E+00 - 0.3300000E+00 -0.2242136E+01 0.0000000E+00 -0.1812215E+00 0.0000000E+00 0.5229731E+00 0.0000000E+00 - 0.3600000E+00 -0.1821217E+01 0.0000000E+00 -0.1973896E+00 0.0000000E+00 0.4139861E+00 0.0000000E+00 - 0.3900000E+00 -0.1433330E+01 0.0000000E+00 -0.2200006E+00 0.0000000E+00 0.3175127E+00 0.0000000E+00 - 0.4200000E+00 -0.1084681E+01 0.0000000E+00 -0.2104850E+00 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0.1002505E+01 0.0000000E+00 + 0.1448997E+02 0.1000326E+01 0.0000000E+00 0.9969093E+00 0.0000000E+00 0.1002995E+01 0.0000000E+00 + 0.1451997E+02 0.1000224E+01 0.0000000E+00 0.9975752E+00 0.0000000E+00 0.1002810E+01 0.0000000E+00 + 0.1454997E+02 0.1000029E+01 0.0000000E+00 0.9987066E+00 0.0000000E+00 0.1002122E+01 0.0000000E+00 + 0.1457997E+02 0.9997640E+00 0.0000000E+00 0.9998576E+00 0.0000000E+00 0.1001271E+01 0.0000000E+00 + 0.1460997E+02 0.9994643E+00 0.0000000E+00 0.1000590E+01 0.0000000E+00 0.1000621E+01 0.0000000E+00 + 0.1463997E+02 0.9991712E+00 0.0000000E+00 0.1000657E+01 0.0000000E+00 0.1000405E+01 0.0000000E+00 + 0.1466996E+02 0.9989213E+00 0.0000000E+00 0.1000096E+01 0.0000000E+00 0.1000644E+01 0.0000000E+00 + 0.1469996E+02 0.9987421E+00 0.0000000E+00 0.9991996E+00 0.0000000E+00 0.1001159E+01 0.0000000E+00 + 0.1472996E+02 0.9986526E+00 0.0000000E+00 0.9983656E+00 0.0000000E+00 0.1001682E+01 0.0000000E+00 + 0.1475996E+02 0.9986668E+00 0.0000000E+00 0.9979018E+00 0.0000000E+00 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0.9979524E+00 0.0000000E+00 + 0.1508996E+02 0.1001234E+01 0.0000000E+00 0.1003032E+01 0.0000000E+00 0.9967600E+00 0.0000000E+00 + 0.1511996E+02 0.1000847E+01 0.0000000E+00 0.1003984E+01 0.0000000E+00 0.9962175E+00 0.0000000E+00 + 0.1514996E+02 0.1000353E+01 0.0000000E+00 0.1004061E+01 0.0000000E+00 0.9965486E+00 0.0000000E+00 + 0.1517996E+02 0.9997849E+00 0.0000000E+00 0.1003284E+01 0.0000000E+00 0.9976923E+00 0.0000000E+00 + 0.1520996E+02 0.9991750E+00 0.0000000E+00 0.1001965E+01 0.0000000E+00 0.9993221E+00 0.0000000E+00 + 0.1523996E+02 0.9985563E+00 0.0000000E+00 0.1000563E+01 0.0000000E+00 0.1000969E+01 0.0000000E+00 + 0.1526996E+02 0.9979671E+00 0.0000000E+00 0.9994919E+00 0.0000000E+00 0.1002198E+01 0.0000000E+00 + 0.1529996E+02 0.9974522E+00 0.0000000E+00 0.9989673E+00 0.0000000E+00 0.1002750E+01 0.0000000E+00 + 0.1532996E+02 0.9970613E+00 0.0000000E+00 0.9989653E+00 0.0000000E+00 0.1002609E+01 0.0000000E+00 + 0.1535996E+02 0.9968430E+00 0.0000000E+00 0.9992893E+00 0.0000000E+00 0.1001963E+01 0.0000000E+00 + 0.1538996E+02 0.9968365E+00 0.0000000E+00 0.9996970E+00 0.0000000E+00 0.1001100E+01 0.0000000E+00 + 0.1541996E+02 0.9970632E+00 0.0000000E+00 0.1000014E+01 0.0000000E+00 0.1000292E+01 0.0000000E+00 + 0.1544996E+02 0.9975206E+00 0.0000000E+00 0.1000184E+01 0.0000000E+00 0.9997146E+00 0.0000000E+00 + 0.1547996E+02 0.9981788E+00 0.0000000E+00 0.1000238E+01 0.0000000E+00 0.9994237E+00 0.0000000E+00 + 0.1550996E+02 0.9989825E+00 0.0000000E+00 0.1000235E+01 0.0000000E+00 0.9993832E+00 0.0000000E+00 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.s01 b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.s01 index 7878ac889a..f88edc0715 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.s01 +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.s01 @@ -1,601 +1,601 @@ # Q OW-OW OW-HW HW-HW 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3000000E+01 0.0000000E+00 0.1500000E+01 0.0000000E+00 - 0.5000000E-01 0.0000000E+00 0.0000000E+00 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0.2864921E+01 0.0000000E+00 0.1328799E+01 0.0000000E+00 - 0.6000000E+00 0.0000000E+00 0.0000000E+00 0.2839663E+01 0.0000000E+00 0.1297632E+01 0.0000000E+00 - 0.6500000E+00 0.0000000E+00 0.0000000E+00 0.2812362E+01 0.0000000E+00 0.1264240E+01 0.0000000E+00 - 0.7000000E+00 0.0000000E+00 0.0000000E+00 0.2783051E+01 0.0000000E+00 0.1228740E+01 0.0000000E+00 - 0.7500000E+00 0.0000000E+00 0.0000000E+00 0.2751772E+01 0.0000000E+00 0.1191251E+01 0.0000000E+00 - 0.8000000E+00 0.0000000E+00 0.0000000E+00 0.2718567E+01 0.0000000E+00 0.1151905E+01 0.0000000E+00 - 0.8500000E+00 0.0000000E+00 0.0000000E+00 0.2683480E+01 0.0000000E+00 0.1110838E+01 0.0000000E+00 - 0.9000000E+00 0.0000000E+00 0.0000000E+00 0.2646557E+01 0.0000000E+00 0.1068186E+01 0.0000000E+00 - 0.9500000E+00 0.0000000E+00 0.0000000E+00 0.2607851E+01 0.0000000E+00 0.1024095E+01 0.0000000E+00 - 0.1000000E+01 0.0000000E+00 0.0000000E+00 0.2567412E+01 0.0000000E+00 0.9787150E+00 0.0000000E+00 - 0.1050000E+01 0.0000000E+00 0.0000000E+00 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0.2025116E+01 0.0000000E+00 0.4391861E+00 0.0000000E+00 - 0.1600000E+01 0.0000000E+00 0.0000000E+00 0.1968653E+01 0.0000000E+00 0.3905743E+00 0.0000000E+00 - 0.1650000E+01 0.0000000E+00 0.0000000E+00 0.1911300E+01 0.0000000E+00 0.3426945E+00 0.0000000E+00 - 0.1700000E+01 0.0000000E+00 0.0000000E+00 0.1853131E+01 0.0000000E+00 0.2956893E+00 0.0000000E+00 - 0.1750000E+01 0.0000000E+00 0.0000000E+00 0.1794222E+01 0.0000000E+00 0.2496926E+00 0.0000000E+00 - 0.1800000E+01 0.0000000E+00 0.0000000E+00 0.1734647E+01 0.0000000E+00 0.2048354E+00 0.0000000E+00 - 0.1850000E+01 0.0000000E+00 0.0000000E+00 0.1674484E+01 0.0000000E+00 0.1612418E+00 0.0000000E+00 - 0.1900000E+01 0.0000000E+00 0.0000000E+00 0.1613808E+01 0.0000000E+00 0.1190295E+00 0.0000000E+00 - 0.1950000E+01 0.0000000E+00 0.0000000E+00 0.1552696E+01 0.0000000E+00 0.7830903E-01 0.0000000E+00 - 0.2000000E+01 0.0000000E+00 0.0000000E+00 0.1491225E+01 0.0000000E+00 0.3918388E-01 0.0000000E+00 - 0.2050000E+01 0.0000000E+00 0.0000000E+00 0.1429473E+01 0.0000000E+00 0.1750041E-02 0.0000000E+00 - 0.2100000E+01 0.0000000E+00 0.0000000E+00 0.1367515E+01 0.0000000E+00 -0.3390472E-01 0.0000000E+00 - 0.2150000E+01 0.0000000E+00 0.0000000E+00 0.1305428E+01 0.0000000E+00 -0.6770046E-01 0.0000000E+00 - 0.2200000E+01 0.0000000E+00 0.0000000E+00 0.1243291E+01 0.0000000E+00 -0.9956587E-01 0.0000000E+00 - 0.2250000E+01 0.0000000E+00 0.0000000E+00 0.1181176E+01 0.0000000E+00 -0.1294385E+00 0.0000000E+00 - 0.2300000E+01 0.0000000E+00 0.0000000E+00 0.1119161E+01 0.0000000E+00 -0.1572642E+00 0.0000000E+00 - 0.2350000E+01 0.0000000E+00 0.0000000E+00 0.1057319E+01 0.0000000E+00 -0.1829986E+00 0.0000000E+00 - 0.2400000E+01 0.0000000E+00 0.0000000E+00 0.9957263E+00 0.0000000E+00 -0.2066048E+00 0.0000000E+00 - 0.2450000E+01 0.0000000E+00 0.0000000E+00 0.9344540E+00 0.0000000E+00 -0.2280565E+00 0.0000000E+00 - 0.2500000E+01 0.0000000E+00 0.0000000E+00 0.8735751E+00 0.0000000E+00 -0.2473358E+00 0.0000000E+00 - 0.2550000E+01 0.0000000E+00 0.0000000E+00 0.8131602E+00 0.0000000E+00 -0.2644335E+00 0.0000000E+00 - 0.2600000E+01 0.0000000E+00 0.0000000E+00 0.7532787E+00 0.0000000E+00 -0.2793500E+00 0.0000000E+00 - 0.2650000E+01 0.0000000E+00 0.0000000E+00 0.6939993E+00 0.0000000E+00 -0.2920935E+00 0.0000000E+00 - 0.2700000E+01 0.0000000E+00 0.0000000E+00 0.6353901E+00 0.0000000E+00 -0.3026819E+00 0.0000000E+00 - 0.2750000E+01 0.0000000E+00 0.0000000E+00 0.5775155E+00 0.0000000E+00 -0.3111417E+00 0.0000000E+00 - 0.2800000E+01 0.0000000E+00 0.0000000E+00 0.5204400E+00 0.0000000E+00 -0.3175059E+00 0.0000000E+00 - 0.2850000E+01 0.0000000E+00 0.0000000E+00 0.4642254E+00 0.0000000E+00 -0.3218166E+00 0.0000000E+00 - 0.2900000E+01 0.0000000E+00 0.0000000E+00 0.4089327E+00 0.0000000E+00 -0.3241245E+00 0.0000000E+00 - 0.2950000E+01 0.0000000E+00 0.0000000E+00 0.3546202E+00 0.0000000E+00 -0.3244861E+00 0.0000000E+00 - 0.3000000E+01 0.0000000E+00 0.0000000E+00 0.3013447E+00 0.0000000E+00 -0.3229654E+00 0.0000000E+00 - 0.3050000E+01 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0.3057668E-01 0.0000000E+00 0.1267246E-01 0.0000000E+00 + 0.2930000E+02 0.0000000E+00 0.0000000E+00 0.2734482E-01 0.0000000E+00 0.1354146E-01 0.0000000E+00 + 0.2935000E+02 0.0000000E+00 0.0000000E+00 0.2407107E-01 0.0000000E+00 0.1432500E-01 0.0000000E+00 + 0.2940000E+02 0.0000000E+00 0.0000000E+00 0.2076284E-01 0.0000000E+00 0.1501918E-01 0.0000000E+00 + 0.2945000E+02 0.0000000E+00 0.0000000E+00 0.1742774E-01 0.0000000E+00 0.1562063E-01 0.0000000E+00 + 0.2950000E+02 0.0000000E+00 0.0000000E+00 0.1407370E-01 0.0000000E+00 0.1612655E-01 0.0000000E+00 + 0.2955000E+02 0.0000000E+00 0.0000000E+00 0.1070822E-01 0.0000000E+00 0.1653474E-01 0.0000000E+00 + 0.2960000E+02 0.0000000E+00 0.0000000E+00 0.7339103E-02 0.0000000E+00 0.1684351E-01 0.0000000E+00 + 0.2965000E+02 0.0000000E+00 0.0000000E+00 0.3973945E-02 0.0000000E+00 0.1705186E-01 0.0000000E+00 + 0.2970000E+02 0.0000000E+00 0.0000000E+00 0.6201088E-03 0.0000000E+00 0.1715934E-01 0.0000000E+00 + 0.2975000E+02 0.0000000E+00 0.0000000E+00 -0.2714591E-02 0.0000000E+00 0.1716608E-01 0.0000000E+00 + 0.2980000E+02 0.0000000E+00 0.0000000E+00 -0.6022928E-02 0.0000000E+00 0.1707277E-01 0.0000000E+00 + 0.2985000E+02 0.0000000E+00 0.0000000E+00 -0.9297518E-02 0.0000000E+00 0.1688077E-01 0.0000000E+00 + 0.2990000E+02 0.0000000E+00 0.0000000E+00 -0.1253122E-01 0.0000000E+00 0.1659191E-01 0.0000000E+00 + 0.2995000E+02 0.0000000E+00 0.0000000E+00 -0.1571702E-01 0.0000000E+00 0.1620861E-01 0.0000000E+00 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.t01 b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.t01 index 42ee1ebf38..24f2711d9f 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.t01 +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.t01 @@ -1,39 +1,39 @@ # Q D2O H2O HDO PCCPfofq - 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.9224401E+00 0.0000000E+00 + 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.9224400E+00 0.0000000E+00 0.2000000E+00 -0.4025907E+00 0.1053300E-02 -0.3225306E+00 0.6120028E-02 -0.2433433E+00 0.3935650E-02 -0.9178100E+00 0.0000000E+00 - 0.2500000E+00 -0.4011177E+00 0.7883317E-03 -0.2675540E+00 0.4481753E-02 -0.2185158E+00 0.2877129E-02 -0.9198300E+00 0.0000000E+00 - 0.3000000E+00 -0.3987635E+00 0.5617545E-03 -0.2909989E+00 0.3211230E-02 -0.2185905E+00 0.2069965E-02 -0.9199600E+00 0.0000000E+00 - 0.3500000E+00 -0.4022348E+00 0.4205020E-03 -0.2838881E+00 0.2422916E-02 -0.2105420E+00 0.1562733E-02 -0.9233599E+00 0.0000000E+00 + 0.2500000E+00 -0.4011179E+00 0.7883317E-03 -0.2675540E+00 0.4481753E-02 -0.2185158E+00 0.2877129E-02 -0.9198300E+00 0.0000000E+00 + 0.3000000E+00 -0.3987635E+00 0.5617545E-03 -0.2909989E+00 0.3211230E-02 -0.2185905E+00 0.2069965E-02 -0.9199601E+00 0.0000000E+00 + 0.3500000E+00 -0.4022347E+00 0.4205020E-03 -0.2838881E+00 0.2422916E-02 -0.2105420E+00 0.1562733E-02 -0.9233600E+00 0.0000000E+00 0.4000000E+00 -0.4012477E+00 0.3757235E-03 -0.2578488E+00 0.2154922E-02 -0.1988397E+00 0.1388742E-02 -0.9230601E+00 0.0000000E+00 - 0.4500000E+00 -0.3996941E+00 0.3498203E-03 -0.2603838E+00 0.1992680E-02 -0.1933566E+00 0.1285745E-02 -0.9218501E+00 0.0000000E+00 + 0.4500000E+00 -0.3996941E+00 0.3498203E-03 -0.2603838E+00 0.1992680E-02 -0.1933566E+00 0.1285745E-02 -0.9218500E+00 0.0000000E+00 0.5000000E+00 -0.3994166E+00 0.3219637E-03 -0.2488299E+00 0.1835026E-02 -0.1847133E+00 0.1184417E-02 -0.9234600E+00 0.0000000E+00 - 0.5500000E+00 -0.3976516E+00 0.3196386E-03 -0.2422830E+00 0.1805052E-02 -0.1768657E+00 0.1164093E-02 -0.9204401E+00 0.0000000E+00 - 0.6000000E+00 -0.3949994E+00 0.3121273E-03 -0.2504112E+00 0.1751133E-02 -0.1787401E+00 0.1129637E-02 -0.9195300E+00 0.0000000E+00 - 0.6500000E+00 -0.3935031E+00 0.3074791E-03 -0.2520412E+00 0.1717211E-02 -0.1753163E+00 0.1107284E-02 -0.9169201E+00 0.0000000E+00 - 0.7000000E+00 -0.3898028E+00 0.3014347E-03 -0.2475434E+00 0.1676830E-02 -0.1687829E+00 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0.3067188E-01 0.6411775E-03 -0.9116974E-01 0.0000000E+00 - 0.1850000E+01 0.2860405E+00 0.2515770E-03 -0.1844460E+00 0.9869733E-03 0.5158425E-01 0.6471849E-03 0.7555991E-02 0.0000000E+00 + 0.1800000E+01 0.2325913E+00 0.2437082E-03 -0.1956986E+00 0.9796208E-03 0.3067188E-01 0.6411775E-03 -0.9116977E-01 0.0000000E+00 + 0.1850000E+01 0.2860405E+00 0.2515770E-03 -0.1844460E+00 0.9869733E-03 0.5158425E-01 0.6471849E-03 0.7556006E-02 0.0000000E+00 0.1900000E+01 0.3250561E+00 0.2582873E-03 -0.1719064E+00 0.9950737E-03 0.6755675E-01 0.6533521E-03 0.1082230E+00 0.0000000E+00 0.1950000E+01 0.3472047E+00 0.2636008E-03 -0.1619667E+00 0.1003445E-02 0.8033083E-01 0.6597186E-03 0.1857930E+00 0.0000000E+00 0.2000000E+01 0.3516601E+00 0.2673943E-03 -0.1555126E+00 0.1012383E-02 0.8631763E-01 0.6659320E-03 0.2432680E+00 0.0000000E+00 @@ -54,12 +54,12 @@ 0.2750000E+01 0.1652509E-01 0.2789965E-03 -0.2767526E-02 0.1177812E-02 0.4739134E-01 0.7615198E-03 0.2456010E+00 0.0000000E+00 0.2800000E+01 0.1508119E-02 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0.0000000E+00 0.0000000E+00 0.2995000E+02 -0.1831316E-02 0.1087067E-02 -0.6808301E-03 0.4176973E-02 -0.1980267E-02 0.2639670E-02 0.0000000E+00 0.0000000E+00 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.terg b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.terg index bc78ced951..c517b2df04 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.terg +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.terg @@ -1,7 +1,7 @@ - -0.220375E+02 0.159574E+00 -0.218779E+02 + -0.217381E+02 -0.398655E+00 -0.221368E+02 OW OW - 0.796341E+03 0.214279E-01 0.796341E+03 + 0.796935E+03 -0.724026E-01 0.796935E+03 OW HW - -0.163732E+04 -0.398887E-01 -0.163732E+04 + -0.163881E+04 0.692166E-01 -0.163881E+04 HW HW - 0.818942E+03 0.178034E+00 0.818942E+03 + 0.820140E+03 -0.395469E+00 0.820140E+03 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.u01 b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.u01 index 35c9f7f1b5..1f5f576aaf 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.u01 +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.u01 @@ -1,601 +1,601 @@ # Q D2O H2O HDO PCCPfofq - 0.0000000E+00 -0.5075497E+00 0.0000000E+00 -0.2211932E+00 0.0000000E+00 -0.1417008E+00 0.0000000E+00 -0.1087070E+01 0.0000000E+00 - 0.5000000E-01 -0.4930810E+00 0.0000000E+00 -0.2194156E+00 0.0000000E+00 -0.1390026E+00 0.0000000E+00 -0.1070608E+01 0.0000000E+00 - 0.1000000E+00 -0.4540626E+00 0.0000000E+00 -0.2147565E+00 0.0000000E+00 -0.1317647E+00 0.0000000E+00 -0.1026640E+01 0.0000000E+00 - 0.1500000E+00 -0.4019414E+00 0.0000000E+00 -0.2088941E+00 0.0000000E+00 -0.1221984E+00 0.0000000E+00 -0.9690506E+00 0.0000000E+00 - 0.2000000E+00 -0.3509145E+00 0.1053300E-02 -0.2037900E+00 0.6120028E-02 -0.1129954E+00 0.3935650E-02 -0.9145336E+00 0.0000000E+00 - 0.2500000E+00 -0.3127923E+00 0.7883317E-03 -0.2009121E+00 0.4481753E-02 -0.1063143E+00 0.2877129E-02 -0.8761646E+00 0.0000000E+00 - 0.3000000E+00 -0.2930658E+00 0.5617545E-03 -0.2006408E+00 0.3211230E-02 -0.1030302E+00 0.2069965E-02 -0.8587078E+00 0.0000000E+00 - 0.3500000E+00 -0.2897628E+00 0.4205020E-03 -0.2022608E+00 0.2422916E-02 -0.1025906E+00 0.1562733E-02 -0.8579995E+00 0.0000000E+00 - 0.4000000E+00 -0.2952935E+00 0.3757235E-03 -0.2044190E+00 0.2154922E-02 -0.1034552E+00 0.1388742E-02 -0.8640414E+00 0.0000000E+00 - 0.4500000E+00 -0.3003080E+00 0.3498203E-03 -0.2058087E+00 0.1992680E-02 -0.1039052E+00 0.1285745E-02 -0.8663139E+00 0.0000000E+00 - 0.5000000E+00 -0.2977690E+00 0.3219637E-03 -0.2057699E+00 0.1835026E-02 -0.1028119E+00 0.1184417E-02 -0.8585480E+00 0.0000000E+00 - 0.5500000E+00 -0.2855084E+00 0.3196386E-03 -0.2044919E+00 0.1805052E-02 -0.1000337E+00 0.1164093E-02 -0.8408701E+00 0.0000000E+00 - 0.6000000E+00 -0.2663492E+00 0.3121273E-03 -0.2027781E+00 0.1751133E-02 -0.9630988E-01 0.1129637E-02 -0.8186379E+00 0.0000000E+00 - 0.6500000E+00 -0.2460234E+00 0.3074791E-03 -0.2015458E+00 0.1717211E-02 -0.9274969E-01 0.1107284E-02 -0.7988489E+00 0.0000000E+00 - 0.7000000E+00 -0.2300689E+00 0.3014347E-03 -0.2013137E+00 0.1676830E-02 -0.9021840E-01 0.1080812E-02 -0.7862211E+00 0.0000000E+00 - 0.7500000E+00 -0.2211985E+00 0.2922085E-03 -0.2019783E+00 0.1622284E-02 -0.8892043E-01 0.1044736E-02 -0.7809205E+00 0.0000000E+00 - 0.8000000E+00 -0.2183100E+00 0.2845091E-03 -0.2029329E+00 0.1575541E-02 -0.8836178E-01 0.1014467E-02 -0.7788863E+00 0.0000000E+00 - 0.8500000E+00 -0.2174114E+00 0.2718677E-03 -0.2034592E+00 0.1505229E-02 -0.8767777E-01 0.9687453E-03 -0.7744199E+00 0.0000000E+00 - 0.9000000E+00 -0.2138207E+00 0.2631077E-03 -0.2031428E+00 0.1452949E-02 -0.8611061E-01 0.9353044E-03 -0.7633594E+00 0.0000000E+00 - 0.9500000E+00 -0.2045144E+00 0.2491668E-03 -0.2020829E+00 0.1377805E-02 -0.8339519E-01 0.8873353E-03 -0.7452214E+00 0.0000000E+00 - 0.1000000E+01 -0.1894550E+00 0.2444381E-03 -0.2008002E+00 0.1343866E-02 -0.7985121E-01 0.8660365E-03 -0.7231658E+00 0.0000000E+00 - 0.1050000E+01 -0.1714309E+00 0.2381367E-03 -0.1999095E+00 0.1301742E-02 -0.7617463E-01 0.8394211E-03 -0.7020406E+00 0.0000000E+00 - 0.1100000E+01 -0.1545451E+00 0.2338251E-03 -0.1997557E+00 0.1269072E-02 -0.7305093E-01 0.8186587E-03 -0.6856399E+00 0.0000000E+00 - 0.1150000E+01 -0.1422279E+00 0.2278802E-03 -0.2002233E+00 0.1227483E-02 -0.7080923E-01 0.7924967E-03 -0.6747218E+00 0.0000000E+00 - 0.1200000E+01 -0.1356864E+00 0.2287381E-03 -0.2008208E+00 0.1215792E-02 -0.6928600E-01 0.7849663E-03 -0.6667990E+00 0.0000000E+00 - 0.1250000E+01 -0.1334800E+00 0.2272580E-03 -0.2009739E+00 0.1191536E-02 -0.6794306E-01 0.7698386E-03 -0.6576327E+00 0.0000000E+00 - 0.1300000E+01 -0.1322616E+00 0.2189895E-03 -0.2003601E+00 0.1136294E-02 -0.6614614E-01 0.7353501E-03 -0.6434724E+00 0.0000000E+00 - 0.1350000E+01 -0.1282195E+00 0.2122274E-03 -0.1990869E+00 0.1086151E-02 -0.6343853E-01 0.7039414E-03 -0.6227207E+00 0.0000000E+00 - 0.1400000E+01 -0.1184769E+00 0.2096921E-03 -0.1976154E+00 0.1053522E-02 -0.5965672E-01 0.6837285E-03 -0.5960585E+00 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0.2631821E-02 -0.6447740E-03 0.0000000E+00 + 0.2990000E+02 0.1101078E-02 0.1085408E-02 0.1984545E-02 0.4170208E-02 -0.3489051E-03 0.2635327E-02 -0.6649012E-03 0.0000000E+00 + 0.2995000E+02 0.5235393E-03 0.1087067E-02 0.2236819E-02 0.4176973E-02 -0.4598465E-03 0.2639670E-02 -0.6491887E-03 0.0000000E+00 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.v01 b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.v01 index c11cad1b42..947afb754b 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.v01 +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.v01 @@ -1,598 +1,598 @@ # Q D2O H2O HDO PCCPfofq - 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4661059E-01 0.0000000E+00 - 0.2000000E+00 -0.5167621E-01 0.1053300E-02 -0.1187405E+00 0.6120028E-02 -0.1303478E+00 0.3935650E-02 -0.3276467E-02 0.0000000E+00 - 0.2500000E+00 -0.8832547E-01 0.7883317E-03 -0.6664193E-01 0.4481753E-02 -0.1122015E+00 0.2877129E-02 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0.1559999E+01 -0.5098196E-01 0.7243465E+00 0.2763411E-01 0.2275492E+00 -0.7623670E-01 0.3498102E-01 -0.3257560E+00 0.7398678E-01 + 0.1589999E+01 -0.5305383E-01 0.2894919E+00 0.1061917E-01 0.9094220E-01 -0.6199446E-01 0.1398049E-01 -0.3303984E+00 0.2956951E-01 + 0.1619999E+01 -0.6673012E-01 0.5397476E-01 -0.1082168E-01 0.1695586E-01 -0.5287306E-01 0.2606614E-02 -0.3348079E+00 0.5513133E-02 + 0.1649999E+01 -0.8684179E-01 0.1445275E-01 -0.3353215E-01 0.4540248E-02 -0.5055661E-01 0.6979698E-03 -0.3388690E+00 0.1476245E-02 + 0.1679999E+01 -0.1084475E+00 0.2788244E-02 -0.5427212E-01 0.8759105E-03 -0.5447422E-01 0.1346532E-03 -0.3424750E+00 0.2847990E-03 0.1709999E+01 -0.1278548E+00 0.0000000E+00 -0.7075705E-01 0.0000000E+00 -0.6198882E-01 0.0000000E+00 -0.3455395E+00 0.0000000E+00 0.1739999E+01 -0.1430001E+00 0.0000000E+00 -0.8231810E-01 0.0000000E+00 -0.6936689E-01 0.0000000E+00 -0.3480043E+00 0.0000000E+00 0.1769999E+01 -0.1533262E+00 0.0000000E+00 -0.8986739E-01 0.0000000E+00 -0.7318765E-01 0.0000000E+00 -0.3498455E+00 0.0000000E+00 diff --git a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.x01 b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.x01 index 1b041a3a01..61d3876496 100644 --- a/tests/data/epsr25/water1000-neutron-xray/water.EPSR.x01 +++ b/tests/data/epsr25/water1000-neutron-xray/water.EPSR.x01 @@ -1,520 +1,520 @@ # r D2O H2O HDO PCCPfofq - 0.0000000E+00 -0.4179985E+00 0.0000000E+00 -0.1527462E-01 0.0000000E+00 -0.8159409E-01 0.0000000E+00 -0.2875269E+00 0.0000000E+00 - 0.7500000E-02 -0.4181020E+00 0.0000000E+00 -0.1501265E-01 0.0000000E+00 -0.8165735E-01 0.0000000E+00 -0.2875247E+00 0.0000000E+00 - 0.3000000E-01 -0.4194538E+00 0.0000000E+00 -0.1130525E-01 0.0000000E+00 -0.8252959E-01 0.0000000E+00 -0.2874905E+00 0.0000000E+00 - 0.5999999E-01 -0.4215825E+00 0.0000000E+00 -0.2049392E-02 0.0000000E+00 -0.8457081E-01 0.0000000E+00 -0.2873350E+00 0.0000000E+00 - 0.9000000E-01 -0.4196765E+00 0.0000000E+00 0.6375987E-02 0.0000000E+00 -0.8600447E-01 0.0000000E+00 -0.2869267E+00 0.0000000E+00 - 0.1200000E+00 -0.4109637E+00 0.0000000E+00 0.8651324E-02 0.0000000E+00 -0.8548612E-01 0.0000000E+00 -0.2860539E+00 0.0000000E+00 - 0.1500000E+00 -0.3978944E+00 0.0000000E+00 0.3930881E-02 0.0000000E+00 -0.8312181E-01 0.0000000E+00 -0.2844407E+00 0.0000000E+00 - 0.1800000E+00 -0.3874139E+00 0.0000000E+00 -0.3642010E-02 0.0000000E+00 -0.8048690E-01 0.0000000E+00 -0.2817718E+00 0.0000000E+00 - 0.2100000E+00 -0.3863487E+00 0.0000000E+00 -0.7979022E-02 0.0000000E+00 -0.7952373E-01 0.0000000E+00 -0.2777136E+00 0.0000000E+00 - 0.2400000E+00 -0.3960718E+00 0.0000000E+00 -0.5518307E-02 0.0000000E+00 -0.8107833E-01 0.0000000E+00 -0.2719414E+00 0.0000000E+00 - 0.2700000E+00 -0.4105158E+00 0.0000000E+00 0.2076954E-02 0.0000000E+00 -0.8415657E-01 0.0000000E+00 -0.2641656E+00 0.0000000E+00 - 0.3000000E+00 -0.4195702E+00 0.0000000E+00 0.9017454E-02 0.0000000E+00 -0.8651178E-01 0.0000000E+00 -0.2541564E+00 0.0000000E+00 - 0.3300000E+00 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0.0000000E+00 -0.9782810E-01 0.0000000E+00 - 0.5699999E+00 -0.3993453E+00 0.0000000E+00 0.1296959E-02 0.0000000E+00 -0.8278234E-01 0.0000000E+00 -0.7351055E-01 0.0000000E+00 - 0.5999999E+00 -0.3675342E+00 0.0000000E+00 -0.1685581E-01 0.0000000E+00 -0.7572917E-01 0.0000000E+00 -0.4990857E-01 0.0000000E+00 - 0.6299999E+00 -0.3570259E+00 0.0000000E+00 -0.2445544E-01 0.0000000E+00 -0.7308716E-01 0.0000000E+00 -0.2764007E-01 0.0000000E+00 - 0.6599998E+00 -0.3861836E+00 0.0000000E+00 -0.9951898E-02 0.0000000E+00 -0.7913785E-01 0.0000000E+00 -0.7295259E-02 0.0000000E+00 - 0.6899998E+00 -0.4454088E+00 0.0000000E+00 0.2264365E-01 0.0000000E+00 -0.9203891E-01 0.0000000E+00 0.1058719E-01 0.0000000E+00 - 0.7199998E+00 -0.4888541E+00 0.0000000E+00 0.4811784E-01 0.0000000E+00 -0.1018087E+00 0.0000000E+00 0.2554023E-01 0.0000000E+00 - 0.7499998E+00 -0.4456649E+00 0.0000000E+00 0.2596967E-01 0.0000000E+00 -0.9272167E-01 0.0000000E+00 0.3718429E-01 0.0000000E+00 - 0.7799997E+00 -0.2491555E+00 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