1 2 SUBROUTINE DC_Initialize 3C****************************************************************** 4 5C This program initializes all variables 6C for the psum functions. 7 8 IMPLICIT NONE 9 10#include "dc_common.fh" 11 12 COMMON/DCI/kb,k,e,esqrd,PI,Q(4), 13 +QSQRD(4,4),SGMSQ(4,4),EPS(4,4) 14 15 DOUBLE PRECISION kb,k,e,esqrd,PI 16 DOUBLE PRECISION Q,SIGMA(4),EPSILON(4) 17 DOUBLE PRECISION QSQRD,SGMSQ,EPS 18C DOUBLE PRECISION R ! in include file 19C INTEGER NMOLS 20C INTEGER MXATOM ! in include file 21C INTEGER MXMOLS 22 23C NMOLS = 2 ! get NMOLS from input file 24 25 kb = 1.987905D-03 26 k = 1.293601055D+40 27 e = 1.60219D-19 28 PI = 3.141592653589793D+00 29 esqrd = e*e 30 31 Q(1) = 0.0000 32 SIGMA(1) = 3.2340 33 EPSILON(1) = 0.1825 34 35 Q(2) = 0.5190 36 SIGMA(2) = 0.0000 37 EPSILON(2) = 0.0000 38 39 Q(3) = 0.5190 40 SIGMA(3) = 0.0000 41 EPSILON(3) = 0.0000 42 43 Q(4) = -1.0380 44 SIGMA(4) = 0.0000 45 EPSILON(4) = 0.0000 46 47 QSQRD(1,1) = Q(1)*Q(1) 48 QSQRD(2,2) = Q(2)*Q(2) 49 QSQRD(3,3) = Q(3)*Q(3) 50 QSQRD(4,4) = Q(4)*Q(4) 51 QSQRD(1,2) = Q(1)*Q(2) 52 QSQRD(2,1) = QSQRD(1,2) 53 QSQRD(1,3) = Q(1)*Q(3) 54 QSQRD(3,1) = QSQRD(1,3) 55 QSQRD(1,4) = Q(1)*Q(4) 56 QSQRD(4,1) = QSQRD(1,4) 57 QSQRD(2,3) = Q(2)*Q(3) 58 QSQRD(3,2) = QSQRD(2,3) 59 QSQRD(2,4) = Q(2)*Q(4) 60 QSQRD(4,2) = QSQRD(2,4) 61 QSQRD(3,4) = Q(3)*Q(4) 62 QSQRD(4,3) = QSQRD(3,4) 63 64c NOTE: Only the Oxygen's parameters matter 65c Still not sure where the 1/2's get carried 66c to in all the cubing etc in 67c the Vljones subrountine 68 69 SGMSQ(1,1) = SIGMA(1)*SIGMA(1) 70 SGMSQ(2,2) = SIGMA(2)*SIGMA(2) 71 SGMSQ(3,3) = SIGMA(3)*SIGMA(3) 72 SGMSQ(4,4) = SIGMA(4)*SIGMA(4) 73 SGMSQ(1,2) = 0.5D+00*( SIGMA(1) + SIGMA(2) ) 74 +*0.5D+00*( SIGMA(1) + SIGMA(2) ) 75 SGMSQ(2,1) = SGMSQ(1,2) 76 SGMSQ(1,3) = 0.5D+00*( SIGMA(1) + SIGMA(3) ) 77 +*0.5D+00*( SIGMA(1) + SIGMA(3) ) 78 SGMSQ(3,1) = SGMSQ(1,3) 79 SGMSQ(1,4) = 0.5D+00*( SIGMA(1) + SIGMA(4) ) 80 +*0.5D+00*( SIGMA(1) + SIGMA(4) ) 81 SGMSQ(4,1) = SGMSQ(1,4) 82 SGMSQ(2,3) = 0.5D+00*( SIGMA(2) + SIGMA(3) ) 83 +*0.5D+00*( SIGMA(2) + SIGMA(3) ) 84 SGMSQ(3,2) = SGMSQ(2,3) 85 SGMSQ(2,4) = 0.5D+00*( SIGMA(2) + SIGMA(4) ) 86 +*0.5D+00*( SIGMA(2) + SIGMA(4) ) 87 SGMSQ(4,2) = SGMSQ(2,4) 88 SGMSQ(3,4) = 0.5D+00*( SIGMA(3) + SIGMA(4) ) 89 +*0.5D+00*( SIGMA(3) + SIGMA(4) ) 90 SGMSQ(4,3) = SGMSQ(3,4) 91 92 EPS(1,1) = EPSILON(1) 93 EPS(2,2) = EPSILON(2) 94 EPS(3,3) = EPSILON(3) 95 EPS(4,4) = EPSILON(4) 96 EPS(1,2) = DSQRT(EPSILON(1)*EPSILON(2)) 97 EPS(2,1) = EPS(1,2) 98 EPS(1,3) = DSQRT(EPSILON(1)*EPSILON(3)) 99 EPS(3,1) = EPS(1,3) 100 EPS(1,4) = DSQRT(EPSILON(1)*EPSILON(4)) 101 EPS(4,1) = EPS(1,4) 102 EPS(2,3) = DSQRT(EPSILON(2)*EPSILON(3)) 103 EPS(3,2) = EPS(2,3) 104 EPS(2,4) = DSQRT(EPSILON(2)*EPSILON(4)) 105 EPS(4,2) = EPS(2,4) 106 EPS(3,4) = DSQRT(EPSILON(3)*EPSILON(4)) 107 EPS(4,3) = EPS(3,4) 108 109C The initial cluster coordinates for a fixed center 110C of mass at the origin are: 111 112C R(1,1,1) = 0.39367650361336998 113C R(1,1,2) = -1.7437946269568274 114C R(1,1,3) = -0.76229191212927105 115C R(1,2,1) = -0.42722715712577775 116C R(1,2,2) = -1.2791388125263257 117C R(1,2,3) = -0.92489827978131922 118C R(1,3,1) = 1.0754639527170682 119C R(1,3,2) = -1.0958839290750606 120C R(1,3,3) = -0.94007345986422264 121C R(1,4,1) = 0.36815081106402403 122C R(1,4,2) = -1.539655724666992 123C R(1,4,3) = -0.82474787735099175 124C R(2,1,1) = -0.38589075355937486 125C R(2,1,2) = 1.6193569594453325 126C R(2,1,3) = 0.80220298850272087 127C R(2,2,1) = -0.52480281587511424 128C R(2,2,2) = 1.9381013476193931 129C R(2,2,3) = -8.9612088097092979E-2 130C R(2,3,1) = -0.2469786912436355 131C R(2,3,2) = 2.4115051693716021 132C R(2,3,3) = 1.3212726652839746 133C R(2,4,1) = -0.38589075355937486 134C R(2,4,2) = 1.8231887241339813 135C R(2,4,3) = 0.73380992084296937 136 137C INITIAL UU = -0.14686911198510338 kcal/mole 138 139 END 140c $Id$ 141