SUBROUTINE FORMXY(W,KR,WCA,WCB,CA,NA,CB,NB) IMPLICIT DOUBLE PRECISION (A-H,O-Z) DIMENSION W(100), WCA(NA), WCB(NB), CA(NA), CB(NB) C*********************************************************************** C C EACH OF THE NA ELEMENTS OF WCA WILL ADD ON THE NB ELECTROSTATIC C TERMS FROM ATOM B IN CB C C EACH OF THE NB ELEMENTS OF WCB WILL ADD ON THE NA ELECTROSTATIC C TERMS FROM ATOM A IN CA C C BOTH SUMS WILL INVOLVE THE NA*NB TERMS IN ARRAY W. ONCE USED, C W WILL BE INCREMENTED BY NA*NB. C C NA=1 IF ATOM 'A' IS A HYDROGEN, NA=10 IF ATOM 'A' IS NOT A HYDROGEN C NB=1 IF ATOM 'B' IS A HYDROGEN, NB=10 IF ATOM 'B' IS NOT A HYDROGEN C C*********************************************************************** COMMON /KEYWRD/ KEYWRD COMMON /NUMCAL/ NUMCAL LOGICAL MINDO3 CHARACTER KEYWRD*241 DATA ICALCN/0/ IF(ICALCN.NE.NUMCAL)THEN ICALCN=NUMCAL MINDO3=(INDEX(KEYWRD,'MINDO').NE.0) ENDIF IF(MINDO3)THEN W1=W(1)*0.25D0 C C CALCULATE THE TOTAL NUMBER OF ELECTRONS ON ATOMS A AND B C PA=CA(1) PB=CB(1) IF(NA.GT.1.AND.NB.GT.1)THEN PWA=(PA+CA(3)+CA(6)+CA(10))*W1 PWB=(PB+CB(3)+CB(6)+CB(10))*W1 WCA(1)=WCA(1)+PWB WCA(3)=WCA(3)+PWB WCA(6)=WCA(6)+PWB WCA(10)=WCA(10)+PWB WCB(1)=WCB(1)+PWA WCB(3)=WCB(3)+PWA WCB(6)=WCB(6)+PWA WCB(10)=WCB(10)+PWA ELSEIF(NA.GT.1)THEN PWB=PB*W1 WCA(1)=WCA(1)+PWB WCA(3)=WCA(3)+PWB WCA(6)=WCA(6)+PWB WCA(10)=WCA(10)+PWB WCB(1)=WCB(1)+(PA+CA(3)+CA(6)+CA(10))*W1 ELSEIF(NB.GT.1)THEN PWA=PA*W1 WCA(1)=WCA(1)+(PB+CB(3)+CB(6)+CB(10))*W1 WCB(1)=WCB(1)+PWA WCB(3)=WCB(3)+PWA WCB(6)=WCB(6)+PWA WCB(10)=WCB(10)+PWA ELSE WCA(1)=WCA(1)+PB*W1 WCB(1)=WCB(1)+PA*W1 ENDIF KR=KR+1 RETURN ENDIF IF(NA.GT.1.AND.NB.GT.1)THEN C C BOTH ATOMS 'A' AND 'B' ARE HEAVY ATOMS C C C THIS COMMENTED-OUT CODE RUNS SLOWER ON A SCALAR MACHINE THAN THE C EXPLICIT CODE ACTUALLY USED HERE. THE CODE COMMENTED OUT IS PROVIDED C FOR USERS WHO WANT TO VECTORIZE THE CODE C C# IJP=0 C# DO 3 II=1,4 C# DO 4 JJ=1,II C# IJ=IJP*10 C# IJP=IJP+1 C# KL=-10+IJP C# SUM1=0.D0 C# SUM2=0.D0 C# JI=0 C# DO 10 I=1,4 C# DO 10 J=1,I C# JI=JI+1 C# IJ=IJ+1 C# KL=KL+10 C# FACT=1.D0 C# IF(I.EQ.J)FACT=0.5D0 C# SUM1=SUM1+CB(JI)*W(IJ)*FACT C# 10 SUM2=SUM2+CA(JI)*W(KL)*FACT C# IF(II.EQ.JJ)THEN C# SUM1=SUM1*0.5D0 C# SUM2=SUM2*0.5D0 C# ENDIF C# WCA(IJP)=WCA(IJP)+SUM1 C# WCB(IJP)=WCB(IJP)+SUM2 C# 4 CONTINUE C# 3 CONTINUE C C START OF EXPLICIT CODE C WCA(1)=WCA(1)+ 10.25D0*(CB(1)*W(1) + CB(3)*W(3) + CB(6)*W(6) + CB(10)*W(10)) + 20.5D0*( CB(2)*W(2) + CB(4)*W(4) + CB(5)*W(5) + 3 CB(7)*W(7) + CB(8)*W(8) + CB(9)*W(9)) WCA(2)=WCA(2)+ 10.5D0*(CB(1)*W(11) + CB(3)*W(13) + CB(6)*W(16) + CB(10)*W(20)) + 2CB(2)*W(12) + CB(4)*W(14) + CB(5)*W(15) + 3CB(7)*W(17) + CB(8)*W(18) + CB(9)*W(19) WCA(3)=WCA(3)+ 10.25D0*(CB(1)*W(21) + CB(3)*W(23) + CB(6)*W(26) + CB(10)*W(30)) + 20.5D0*(CB(2)*W(22) + CB(4)*W(24) + CB(5)*W(25) + 3 CB(7)*W(27) + CB(8)*W(28) + CB(9)*W(29)) WCA(4)=WCA(4)+ 10.5D0*(CB(1)*W(31) + CB(3)*W(33) + CB(6)*W(36) + CB(10)*W(40)) + 2CB(2)*W(32) + CB(4)*W(34) + CB(5)*W(35) + 3CB(7)*W(37) + CB(8)*W(38) + CB(9)*W(39) WCA(5)=WCA(5)+ 10.5D0*(CB(1)*W(41) + CB(3)*W(43) + CB(6)*W(46) + CB(10)*W(50)) + 2CB(2)*W(42) + CB(4)*W(44) + CB(5)*W(45) + 3CB(7)*W(47) + CB(8)*W(48) + CB(9)*W(49) WCA(6)=WCA(6)+ 10.25D0*(CB(1)*W(51) + CB(3)*W(53) + CB(6)*W(56) + CB(10)*W(60)) + 20.5D0*(CB(2)*W(52) + CB(4)*W(54) + CB(5)*W(55) + 3 CB(7)*W(57) + CB(8)*W(58) + CB(9)*W(59)) WCA(7)=WCA(7)+ 10.5D0*(CB(1)*W(61) + CB(3)*W(63) + CB(6)*W(66) + CB(10)*W(70)) + 2CB(2)*W(62) + CB(4)*W(64) + CB(5)*W(65) + 3CB(7)*W(67) + CB(8)*W(68) + CB(9)*W(69) WCA(8)=WCA(8)+ 10.5D0*(CB(1)*W(71) + CB(3)*W(73) + CB(6)*W(76) + CB(10)*W(80)) + 2CB(2)*W(72) + CB(4)*W(74) + CB(5)*W(75) + 3CB(7)*W(77) + CB(8)*W(78) + CB(9)*W(79) WCA(9)=WCA(9)+ 10.5D0*(CB(1)*W(81) + CB(3)*W(83) + CB(6)*W(86) + CB(10)*W(90)) + 2CB(2)*W(82) + CB(4)*W(84) + CB(5)*W(85) + 3CB(7)*W(87) + CB(8)*W(88) + CB(9)*W(89) WCA(10)=WCA(10)+ 10.25D0*(CB(1)*W(91) + CB(3)*W(93) + CB(6)*W(96) + CB(10)*W(100)) + 20.5D0*(CB(2)*W(92) + CB(4)*W(94) + CB(5)*W(95) + 3 CB(7)*W(97) + CB(8)*W(98) + CB(9)*W(99)) WCB(1)=WCB(1)+ 10.25D0*(CA(1)*W(1) + CA(3)*W(21) + CA(6)*W(51) + CA(10)*W(91)) + 20.5D0*(CA(2)*W(11) + CA(4)*W(31) + CA(5)*W(41) + 3 CA(7)*W(61) + CA(8)*W(71) + CA(9)*W(81)) WCB(2)=WCB(2)+ 10.5D0*(CA(1)*W(2) + CA(3)*W(22) + CA(6)*W(52) + CA(10)*W(92)) + 2CA(2)*W(12) + CA(4)*W(32) + CA(5)*W(42) + 3CA(7)*W(62) + CA(8)*W(72) + CA(9)*W(82) WCB(3)=WCB(3)+ 10.25D0*(CA(1)*W(3) + CA(3)*W(23) + CA(6)*W(53) + CA(10)*W(93)) + 20.5D0*(CA(2)*W(13) + CA(4)*W(33) + CA(5)*W(43) + 3 CA(7)*W(63) + CA(8)*W(73) + CA(9)*W(83)) WCB(4)=WCB(4)+ 10.5D0*(CA(1)*W(4) + CA(3)*W(24) + CA(6)*W(54) + CA(10)*W(94)) + 2CA(2)*W(14) + CA(4)*W(34) + CA(5)*W(44) + 3CA(7)*W(64) + CA(8)*W(74) + CA(9)*W(84) WCB(5)=WCB(5)+ 10.5D0*(CA(1)*W(5) + CA(3)*W(25) + CA(6)*W(55) + CA(10)*W(95)) + 2CA(2)*W(15) + CA(4)*W(35) + CA(5)*W(45) + 3CA(7)*W(65) + CA(8)*W(75) + CA(9)*W(85) WCB(6)=WCB(6)+ 10.25D0*(CA(1)*W(6) + CA(3)*W(26) + CA(6)*W(56) + CA(10)*W(96)) + 20.5D0*(CA(2)*W(16) + CA(4)*W(36) + CA(5)*W(46) + 3 CA(7)*W(66) + CA(8)*W(76) + CA(9)*W(86)) WCB(7)=WCB(7)+ 10.5D0*(CA(1)*W(7) + CA(3)*W(27) + CA(6)*W(57) + CA(10)*W(97)) + 2CA(2)*W(17) + CA(4)*W(37) + CA(5)*W(47) + 3CA(7)*W(67) + CA(8)*W(77) + CA(9)*W(87) WCB(8)=WCB(8)+ 10.5D0*(CA(1)*W(8) + CA(3)*W(28) + CA(6)*W(58) + CA(10)*W(98)) + 2CA(2)*W(18) + CA(4)*W(38) + CA(5)*W(48) + 3CA(7)*W(68) + CA(8)*W(78) + CA(9)*W(88) WCB(9)=WCB(9)+ 10.5D0*(CA(1)*W(9) + CA(3)*W(29) + CA(6)*W(59) + CA(10)*W(99)) + 2CA(2)*W(19) + CA(4)*W(39) + CA(5)*W(49) + 3CA(7)*W(69) + CA(8)*W(79) + CA(9)*W(89) WCB(10)=WCB(10)+ 10.25D0*(CA(1)*W(10) + CA(3)*W(30) + CA(6)*W(60) + CA(10)*W(100)) + 20.5D0*(CA(2)*W(20) + CA(4)*W(40) + CA(5)*W(50) + 3 CA(7)*W(70) + CA(8)*W(80) + CA(9)*W(90)) C C END OF EXPLICIT CODE C ELSEIF(NA.GT.1)THEN C C ATOM 'A' IS NOT A HYDROGEN, ATOM 'B' IS A HYDROGEN C SUM=0.D0 IJ=0 DO 20 I=1,4 DO 10 J=1,I-1 IJ=IJ+1 SUM=SUM+CA(IJ)*W(IJ) 10 WCA(IJ)=WCA(IJ)+CB(1)*W(IJ)*0.5D0 IJ=IJ+1 SUM=SUM+CA(IJ)*W(IJ)*0.5D0 20 WCA(IJ)=WCA(IJ)+CB(1)*W(IJ)*0.25D0 WCB(1) =WCB(1)+SUM*0.5D0 ELSEIF(NB.GT.1)THEN C SUM=0.D0 IJ=0 DO 40 I=1,4 DO 30 J=1,I-1 IJ=IJ+1 SUM=SUM+CB(IJ)*W(IJ) 30 WCB(IJ)=WCB(IJ)+CA(1)*W(IJ)*0.5D0 IJ=IJ+1 SUM=SUM+CB(IJ)*W(IJ)*0.5D0 40 WCB(IJ)=WCB(IJ)+CA(1)*W(IJ)*0.25D0 WCA(1) =WCA(1)+SUM*0.5D0 ELSEIF(NB.GT.1)THEN C C ATOM 'A' IS A HYDROGEN, ATOM 'B' IS NOT A HYDROGEN C ELSE C C BOTH ATOMS 'A' AND 'B' ARE HYDROGENS C WCB(1)=WCB(1)+CA(1)*W(1)*0.25D0 WCA(1)=WCA(1)+CB(1)*W(1)*0.25D0 ENDIF KR=KR+NA*NB RETURN END