! GBNECKCUT: 2.8d0 (diameter of water) is "correct" value but ! larger values give smaller discontinuities at the cut # define GBNECKCUT 6.8d0 ! Scratch variables used for calculating neck correction _REAL_ mdist,mdist2,mdist3,mdist5,mdist6,neck ! Lookup tables for position (atom separation, r) and value of the maximum ! of the neck function for given atomic radii ri and rj. Values of neck ! maximum are already divided by 4 Pi to save time. Values are given ! for each 0.05 angstrom between 1.0 and 2.0 (inclusive), so map to index with ! nint((r-1.0)*20)). Values were numerically determined in Mathematica; ! note FORTRAN column-major array storage, so the data below may be ! transposed from how you might expect it. _REAL_, DIMENSION(0:20,0:20), PARAMETER :: neckMaxPos = RESHAPE((/ & 2.26685,2.32548,2.38397,2.44235,2.50057,2.55867,2.61663,2.67444, & 2.73212,2.78965,2.84705,2.9043,2.96141,3.0184,3.07524,3.13196, & 3.18854,3.24498,3.30132,3.35752,3.4136, & 2.31191,2.37017,2.4283,2.48632,2.5442,2.60197,2.65961,2.71711, & 2.77449,2.83175,2.88887,2.94586,3.00273,3.05948,3.1161,3.1726, & 3.22897,3.28522,3.34136,3.39738,3.45072, & 2.35759,2.41549,2.47329,2.53097,2.58854,2.646,2.70333,2.76056, & 2.81766,2.87465,2.93152,2.98827,3.0449,3.10142,3.15782,3.21411, & 3.27028,3.32634,3.3823,3.43813,3.49387, & 2.4038,2.46138,2.51885,2.57623,2.63351,2.69067,2.74773,2.80469, & 2.86152,2.91826,2.97489,3.0314,3.08781,3.1441,3.20031,3.25638, & 3.31237,3.36825,3.42402,3.4797,3.53527, & 2.45045,2.50773,2.56492,2.62201,2.679,2.7359,2.7927,2.8494,2.90599, & 2.9625,3.0189,3.07518,3.13138,3.18748,3.24347,3.29937,3.35515, & 3.41085,3.46646,3.52196,3.57738, & 2.4975,2.5545,2.61143,2.66825,2.72499,2.78163,2.83818,2.89464, & 2.95101,3.00729,3.06346,3.11954,3.17554,3.23143,3.28723,3.34294, & 3.39856,3.45409,3.50952,3.56488,3.62014, & 2.54489,2.60164,2.6583,2.71488,2.77134,2.8278,2.88412,2.94034, & 2.9965,3.05256,3.10853,3.16442,3.22021,3.27592,3.33154,3.38707, & 3.44253,3.49789,3.55316,3.60836,3.66348, & 2.59259,2.6491,2.70553,2.76188,2.81815,2.87434,2.93044,2.98646, & 3.04241,3.09827,3.15404,3.20974,3.26536,3.32089,3.37633,3.4317, & 3.48699,3.54219,3.59731,3.65237,3.70734, & 2.64054,2.69684,2.75305,2.80918,2.86523,2.92122,2.97712,3.03295, & 3.0887,3.14437,3.19996,3.25548,3.31091,3.36627,3.42156,3.47677, & 3.5319,3.58695,3.64193,3.69684,3.75167, & 2.68873,2.74482,2.80083,2.85676,2.91262,2.96841,3.02412,3.07976, & 3.13533,3.19082,3.24623,3.30157,3.35685,3.41205,3.46718,3.52223, & 3.57721,3.63213,3.68696,3.74174,3.79644, & 2.73713,2.79302,2.84884,2.90459,2.96027,3.01587,3.0714,3.12686, & 3.18225,3.23757,3.29282,3.34801,3.40313,3.45815,3.51315,3.56805, & 3.6229,3.67767,3.73237,3.78701,3.84159, & 2.78572,2.84143,2.89707,2.95264,3.00813,3.06356,3.11892,3.17422, & 3.22946,3.28462,3.33971,3.39474,3.44971,3.5046,3.55944,3.61421, & 3.66891,3.72356,3.77814,3.83264,3.8871, & 2.83446,2.89,2.94547,3.00088,3.05621,3.11147,3.16669,3.22183, & 3.27689,3.33191,3.38685,3.44174,3.49656,3.55132,3.60602,3.66066, & 3.71523,3.76975,3.82421,3.8786,3.93293, & 2.88335,2.93873,2.99404,3.04929,3.10447,3.15959,3.21464,3.26963, & 3.32456,3.37943,3.43424,3.48898,3.54366,3.5983,3.65287,3.70737, & 3.76183,3.81622,3.87056,3.92484,3.97905, & 2.93234,2.9876,3.04277,3.09786,3.15291,3.20787,3.26278,3.31764, & 3.37242,3.42716,3.48184,3.53662,3.591,3.64551,3.69995,3.75435, & 3.80867,3.86295,3.91718,3.97134,4.02545, & 2.98151,3.0366,3.09163,3.14659,3.20149,3.25632,3.3111,3.36581, & 3.42047,3.47507,3.52963,3.58411,3.63855,3.69293,3.74725,3.80153, & 3.85575,3.90991,3.96403,4.01809,4.07211, & 3.03074,3.08571,3.14061,3.19543,3.25021,3.30491,3.35956,3.41415, & 3.46869,3.52317,3.57759,3.63196,3.68628,3.74054,3.79476,3.84893, & 3.90303,3.95709,4.01111,4.06506,4.11897, & 3.08008,3.13492,3.1897,3.2444,3.29905,3.35363,3.40815,3.46263, & 3.51704,3.57141,3.62572,3.67998,3.73418,3.78834,3.84244,3.8965, & 3.95051,4.00447,4.05837,4.11224,4.16605, & 3.12949,3.18422,3.23888,3.29347,3.348,3.40247,3.45688,3.51124, & 3.56554,3.6198,3.674,3.72815,3.78225,3.83629,3.8903,3.94425, & 3.99816,4.05203,4.10583,4.15961,4.21333, & 3.17899,3.23361,3.28815,3.34264,3.39706,3.45142,3.50571,3.55997, & 3.61416,3.66831,3.72241,3.77645,3.83046,3.8844,3.93831,3.99216, & 4.04598,4.09974,4.15347,4.20715,4.26078, & 3.22855,3.28307,3.33751,3.39188,3.4462,3.50046,3.55466,3.6088, & 3.6629,3.71694,3.77095,3.82489,3.8788,3.93265,3.98646,4.04022, & 4.09395,4.14762,4.20126,4.25485,4.3084 & /), (/21,21/)) _REAL_, DIMENSION(0:20,0:20), PARAMETER :: neckMaxVal = RESHAPE((/ & 0.0381511,0.0338587,0.0301776,0.027003,0.0242506,0.0218529, & 0.0197547,0.0179109,0.0162844,0.0148442,0.0135647,0.0124243, & 0.0114047,0.0104906,0.00966876,0.008928,0.0082587,0.00765255, & 0.00710237,0.00660196,0.00614589, & 0.0396198,0.0351837,0.0313767,0.0280911,0.0252409,0.0227563, & 0.0205808,0.0186681,0.0169799,0.0154843,0.014155,0.0129696, & 0.0119094,0.0109584,0.0101031,0.00933189,0.0086348,0.00800326, & 0.00742986,0.00690814,0.00643255, & 0.041048,0.0364738,0.0325456,0.0291532,0.0262084,0.0236399, & 0.0213897,0.0194102,0.0176622,0.0161129,0.0147351,0.0135059, & 0.0124061,0.0114192,0.0105312,0.00973027,0.00900602,0.00834965, & 0.0077535,0.00721091,0.00671609, & 0.0424365,0.0377295,0.0336846,0.0301893,0.0271533,0.0245038, & 0.0221813,0.0201371,0.018331,0.0167295,0.0153047,0.014033, & 0.0128946,0.0118727,0.0109529,0.0101229,0.00937212,0.00869147, & 0.00807306,0.00751003,0.00699641, & 0.0437861,0.0389516,0.0347944,0.0311998,0.0280758,0.0253479, & 0.0229555,0.0208487,0.0189864,0.0173343,0.0158637,0.0145507, & 0.0133748,0.0123188,0.0113679,0.0105096,0.0097329,0.00902853, & 0.00838835,0.00780533,0.0072733, & 0.0450979,0.0401406,0.0358753,0.0321851,0.0289761,0.0261726, & 0.0237125,0.0215451,0.0196282,0.017927,0.0164121,0.0150588, & 0.0138465,0.0127573,0.0117761,0.0108902,0.0100882,0.00936068, & 0.00869923,0.00809665,0.00754661, & 0.0463729,0.0412976,0.0369281,0.0331456,0.0298547,0.026978, & 0.0244525,0.0222264,0.0202567,0.0185078,0.0169498,0.0155575, & 0.0143096,0.0131881,0.0121775,0.0112646,0.010438,0.00968781, & 0.00900559,0.00838388,0.00781622, & 0.0476123,0.0424233,0.0379534,0.034082,0.0307118,0.0277645, & 0.0251757,0.0228927,0.0208718,0.0190767,0.0174768,0.0160466, & 0.0147642,0.0136112,0.0125719,0.0116328,0.0107821,0.0100099, & 0.00930735,0.00866695,0.00808206, & 0.0488171,0.0435186,0.038952,0.0349947,0.0315481,0.0285324, & 0.0258824,0.0235443,0.0214738,0.0196339,0.0179934,0.0165262, & 0.0152103,0.0140267,0.0129595,0.0119947,0.0111206,0.0103268, & 0.00960445,0.00894579,0.00834405, & 0.0499883,0.0445845,0.0399246,0.0358844,0.032364,0.0292822, & 0.0265729,0.0241815,0.0220629,0.0201794,0.0184994,0.0169964, & 0.0156479,0.0144345,0.0133401,0.0123504,0.0114534,0.0106386, & 0.00989687,0.00922037,0.00860216, & 0.0511272,0.0456219,0.040872,0.0367518,0.0331599,0.0300142, & 0.0272475,0.0248045,0.0226392,0.0207135,0.0189952,0.0174574, & 0.0160771,0.0148348,0.0137138,0.0126998,0.0117805,0.0109452, & 0.0101846,0.00949067,0.00885636, & 0.0522348,0.0466315,0.0417948,0.0375973,0.0339365,0.030729, & 0.0279067,0.0254136,0.023203,0.0212363,0.0194809,0.0179092, & 0.016498,0.0152275,0.0140807,0.013043,0.012102,0.0112466, & 0.0104676,0.00975668,0.00910664, & 0.0533123,0.0476145,0.042694,0.0384218,0.0346942,0.0314268, & 0.0285507,0.026009,0.0237547,0.0217482,0.0199566,0.018352, & 0.0169108,0.0156128,0.0144408,0.0133801,0.0124179,0.011543, & 0.010746,0.0100184,0.00935302, & 0.0543606,0.0485716,0.04357,0.0392257,0.0354335,0.0321082, & 0.02918,0.0265913,0.0242943,0.0222492,0.0204225,0.0187859, & 0.0173155,0.0159908,0.0147943,0.0137111,0.0127282,0.0118343, & 0.0110197,0.0102759,0.00959549, & 0.0553807,0.0495037,0.0444239,0.0400097,0.0361551,0.0327736, & 0.0297949,0.0271605,0.0248222,0.0227396,0.0208788,0.0192111, & 0.0177122,0.0163615,0.0151413,0.0140361,0.013033,0.0121206, & 0.0112888,0.0105292,0.00983409, & 0.0563738,0.0504116,0.0452562,0.0407745,0.0368593,0.0334235, & 0.0303958,0.0277171,0.0253387,0.0232197,0.0213257,0.0196277, & 0.0181013,0.0167252,0.0154817,0.0143552,0.0133325,0.0124019, & 0.0115534,0.0107783,0.0100688, & 0.0573406,0.0512963,0.0460676,0.0415206,0.0375468,0.0340583, & 0.030983,0.0282614,0.0258441,0.0236896,0.0217634,0.020036, & 0.0184826,0.017082,0.0158158,0.0146685,0.0136266,0.0126783, & 0.0118135,0.0110232,0.0102998, & 0.0582822,0.0521584,0.0468589,0.0422486,0.038218,0.0346784, & 0.0315571,0.0287938,0.0263386,0.0241497,0.0221922,0.0204362, & 0.0188566,0.0174319,0.0161437,0.0149761,0.0139154,0.0129499, & 0.0120691,0.0112641,0.0105269, & 0.0591994,0.0529987,0.0476307,0.042959,0.0388734,0.0352843, & 0.0321182,0.0293144,0.0268225,0.0246002,0.0226121,0.0208283, & 0.0192232,0.0177751,0.0164654,0.015278,0.0141991,0.0132167, & 0.0123204,0.0115009,0.0107504, & 0.0600932,0.053818,0.0483836,0.0436525,0.0395136,0.0358764, & 0.0326669,0.0298237,0.0272961,0.0250413,0.0230236,0.0212126, & 0.0195826,0.0181118,0.0167811,0.0155744,0.0144778,0.0134789, & 0.0125673,0.0117338,0.0109702, & 0.0609642,0.0546169,0.0491183,0.0443295,0.0401388,0.036455, & 0.0332033,0.030322,0.0277596,0.0254732,0.0234266,0.0215892, & 0.0199351,0.018442,0.0170909,0.0158654,0.0147514,0.0137365, & 0.0128101,0.0119627,0.0111863 & /), (/21,21/))