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schuss.f
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PROGRAM SCHUSS
C
C VERSION 94 - Revision A
C
C THIS PROGRAM CALCULATES A SET OF TRAJECTORIES OF THE GRADIENT VECTOR
C FIELD OF THE ELECTRON DENSITY STARTING IN A USER SPECIFIED PLANE OF A
C MOLECULE.
C
C GRDVEC MODIFIED, VECTORIZED TO "SCHUSS" BY T.A. KEITH 1991
C
C SCHUSS CAN HANDLE S,P,D AND F-TYPE GAUSSIAN FUNCTIONS.
C MODIFIED TO INCLUDE F-FUNCTIONS BY R.G.A. BONE, FEBRUARY, 1993
C
C CLEANED UP Feb 1994. TAK
C
C QUESTIONS AND SUGGESTIONS SHOULD BE DIRECTED TO:
C Richard Bader McMASTER UNIVERSITY, HAMILTON ONTARIO, CANADA
C Bitnet Address: [email protected]
C or
C Todd A. Keith: [email protected]
C
C TO REDIMENSION SCHUSS TO HANDLE MORE MO's, PRIMITIVES AND NUCLEI
C CHANGE THE VALUES OF MMO, MPRIMS AND MCENT IN THE PARAMETER
C STATEMENTS.
C
C THE PARAMETER MPTS IS THE MAXIMUM NUMBER OF PATHS OF A GIVEN TYPE
C WHICH CAN BE CALCULATED. MaxOrg is the Maximum Number of
C User-Specified Origins For the Gradient Paths.
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
CHARACTER*80 LINE,TITLE
CHARACTER*40 WVEC,WFN,WGVP
CHARACTER*7 WORD
CHARACTER*4 FVEC /'.vec'/, FWFN /'.wfn'/, FGVP /'.gvp'/
PARAMETER (MCENT=100, MPTS=300, MaxOrg=50)
COMMON /ATOMS/ XC(MCENT),YC(MCENT),ZC(MCENT),CHARG(MCENT),NCENT
COMMON /UNITS/ IVEC,IOUT,IWFN
COMMON /VALUES/ THRESH1,THRESH2,GAMMA,TOTE
DIMENSION A(3,3),C(3,MCENT),CR(2),CT(3),CX(3),IAR(MAxOrg),
+ IR(MCENT),XS(3,MCENT),YY(MCENT),ZZ(MCENT),NUP(MaxOrg),
+ NDN(MaxOrg),ORG(3,MaxOrg),XYZU(3,MPTS),XYZD(3,MPTS),EUL(3),
+ XYZ0(3,MPTS),XX(MCENT),F(3),SV(3),H(3,3)
C
Save Zero,One,Two,Ten
DATA IWFN /10/, IVEC /15/, IOUT /13/,Zero/0.0d0/,One/1.0d0/,
$ Two/2.0d0/,Ten/10.0d0/
C
CALL MAKNAME (1,WVEC,ILEN,FVEC)
IF (ILEN .EQ. 0) STOP 'usage: schuss vecfile wfnfile'
CALL MAKNAME (1,WGVP,ILEN,FGVP)
IF (ILEN .EQ. 0) STOP 'usage: schuss vecfile wfnfile'
CALL MAKNAME (2,WFN,ILEN,FWFN)
IF (ILEN .EQ. 0) STOP 'usage: schuss vecfile wfnfile'
C
OPEN (IVEC,FILE=WVEC)
OPEN (IOUT,FILE=WGVP)
OPEN (IWFN,FILE=WFN)
C
PI=DACOS(-ONE)
C
CALL RDPSI
C
C TITLE:
C
READ (IVEC,1000) TITLE
C
C PLOT:
C
READ (IVEC,1010) LINE
LPST = 8
IF (NUMBER(LINE,LPST,NUM,XY) .GT. 0) GOTO 1990
C
C DETERMINE CENTER OF LOCAL FRAME (I.E. USER DEFINED CENTER OF PLOT)
C
CR(1) = XY/Two
CR(2) = XY/Two
SCAL = Ten/XY
C
CALL PLOTS (53,0,13)
C
C CENTER OF PLOT:
C
READ (IVEC,1010) LINE
LPST = 8
DO 100 I = 1,3
IF (NUMBER(LINE,LPST,NUM,CX(I)) .GT. 0) GOTO 2000
100 CONTINUE
C
C WALKING PARAMETERS:
C
READ (IVEC,*) R1,R2,R3,ENDPT,IPROJ,IINC
C
C DEFINE PLANE:
READ (IVEC,1010) LINE
LPST = 8
IF (NUMBER(LINE,LPST,IEG,DNUM) .GT. 0) GOTO 2070
IF (IEG .EQ. 0) THEN
L = 1
120 IF (NUMBER(LINE,LPST,IR(L),DNUM) .GT. 0) GOTO 10
L = L + 1
GOTO 120
C
C DECIDE IF DUMMY ATOMS WERE USED AND THEN READ IN THEIR
C COORDINATES TO XS(3,N)
C
10 DO 130 I = 1,L
IF (IR(I) .LT. 0) THEN
LPST = 8
READ (IVEC,1010) LINE
DO 140 K = 1,3
IF (NUMBER(LINE,LPST,NUM,XS(K,ABS(IR(I)))) .GT. 0) GOTO 2010
140 CONTINUE
END IF
130 CONTINUE
C
C GENERATE ROTATION MATRIX
C
DO 170 I = 1,NCENT
C(1,I) = XC(I)
C(2,I) = YC(I)
C(3,I) = ZC(I)
170 CONTINUE
C
CALL GROCKLE(NCENT,C,IR,XS,A)
C
ELSE IF (IEG .EQ. 1) THEN
DO 125 I = 1,3
IF (NUMBER(LINE,LPST,NUM,EUL(I)) .GT. 0) GOTO 2080
125 CONTINUE
C
CALL EULER (EUL,A)
C
END IF
C
C NUMBER OF ORIGINS
C
READ (IVEC,1010) LINE
LPST = 8
IF (NUMBER(LINE,LPST,NORG,DNUM) .GT. 0) GOTO 2020
C
C GET ORIGIN COORDINATES
C
DO 150 I = 1,NORG
READ (IVEC,*)ORG(1,I),ORG(2,I),ORG(3,I),IAR(I),NUP(I),NDN(I)
150 CONTINUE
C
C TRANSFORM CENTER OF MOLECULAR FRAME TO CENTER OF PLOTTING FRAME
C
CT(1) = A(1,1)*CX(1) + A(2,1)*CX(2) + A(3,1)*CX(3)
CT(2) = A(1,2)*CX(1) + A(2,2)*CX(2) + A(3,2)*CX(3)
CT(3) = A(1,3)*CX(1) + A(2,3)*CX(2) + A(3,3)*CX(3)
C
C PLOT NUCLEAR POSITIONS
C
DO 180 I = 1,NCENT
XX(I) = A(1,1)*XC(I) + A(2,1)*YC(I) + A(3,1)*ZC(I)
YY(I) = A(1,2)*XC(I) + A(2,2)*YC(I) + A(3,2)*ZC(I)
ZZ(I) = A(1,3)*XC(I) + A(2,3)*YC(I) + A(3,3)*ZC(I)-CT(3)
CALL NUCLEI(XX(I),YY(I),ZZ(I),CR,CT,SCAL)
180 CONTINUE
C
C LOOP OVER EACH ORIGIN
C
K = 1
L = 0
M = 0
DO 190 I = 1,NORG
C
C FIND ORIGIN'S COORDINATES IN PLOT'S FRAME OF REFERENCE
C
X=A(1,1)*ORG(1,I)+A(2,1)*ORG(2,I)+A(3,1)*ORG(3,I)-CT(1)
Y=A(1,2)*ORG(1,I)+A(2,2)*ORG(2,I)+A(3,2)*ORG(3,I)-CT(2)
Z=A(1,3)*ORG(1,I)+A(2,3)*ORG(2,I)+A(3,3)*ORG(3,I)-CT(3)
C
C THIS ORIGIN IS A (2,-2) ATTRACTOR IN THE PLANE
C
IF (IAR(I) .EQ. 0) THEN
C
DO 200 J = K,(K+NDN(I)-1)
C
C FIND STARTING POINT FOR EACH GRADIENT PATH FROM THE ITH ORIGIN (2,-2)
C
ANG = (J-K)*TWO*PI/NDN(I)
XYZ0(1,J) = X + R1*DCOS(ANG)
XYZ0(2,J) = Y + R1*DSIN(ANG)
XYZ0(3,J) = Zero
200 CONTINUE
K = K + NDN(I)
C
C
ELSE IF (IAR(I) .EQ. 1) THEN
C THIS ORIGIN IS A (2,0) REPELLOR IN THIS PLANE
C
C
C CALL TO GET HESSIAN AND GRADIENT AT ORIGIN
C
CALL HESS(ORG(1,I),ORG(2,I),ORG(3,I),F,H)
C
C DEFINE STARTING POINTS OF TWO ASCENDING AND TWO DESCENDING
C GRADIENT PATHS FROM THE (2,0) CRITICAL POINT BASED ON THE
C PROJECTION INTO THE PLANE OF THE EIGENVECTORS OF THE HESSIAN
C OF RHO AT THE CRITICAL POINT.
C
IF (NUP(I) .GT. 0) THEN
CALL SHFTVC(A,F,H,1,SV)
L = L + 1
LL = 2*L
XYZU(1,LL-1)=X+A(1,1)*SV(1)*R2+A(2,1)*SV(2)*R2+A(3,1)*SV(3)*R2
XYZU(2,LL-1)=Y+A(1,2)*SV(1)*R2+A(2,2)*SV(2)*R2+A(3,2)*SV(3)*R2
IF (IPROJ .EQ. 1) THEN
XYZU(3,LL-1)=Z+A(1,3)*SV(1)*R2+A(2,3)*SV(2)*R2+A(3,3)*SV(3)*R2
ELSE
XYZU(3,LL-1) = Zero
END IF
XYZU(1,LL)=X-A(1,1)*SV(1)*R2-A(2,1)*SV(2)*R2-A(3,1)*SV(3)*R2
XYZU(2,LL)=Y-A(1,2)*SV(1)*R2-A(2,2)*SV(2)*R2-A(3,2)*SV(3)*R2
IF (IPROJ .EQ. 1) THEN
XYZU(3,LL)=Z-A(1,3)*SV(1)*R2-A(2,3)*SV(2)*R2-A(3,3)*SV(3)*R2
ELSE
XYZU(3,LL) = Zero
END IF
END IF
IF (NDN(I) .GT. 0) THEN
CALL SHFTVC(A,F,H,0,SV)
M = M + 1
MM = 2*M
XYZD(1,MM-1)=X+A(1,1)*SV(1)*R3+A(2,1)*SV(2)*R3+A(3,1)*SV(3)*R3
XYZD(2,MM-1)=Y+A(1,2)*SV(1)*R3+A(2,2)*SV(2)*R3+A(3,2)*SV(3)*R3
IF (IPROJ .EQ. 1) THEN
XYZD(3,MM-1)=Z+A(1,3)*SV(1)*R3+A(2,3)*SV(2)*R3+A(3,3)*SV(3)*R3
ELSE
XYZD(3,MM-1) = Zero
END IF
XYZD(1,MM)=X-A(1,1)*SV(1)*R3-A(2,1)*SV(2)*R3-A(3,1)*SV(3)*R3
XYZD(2,MM)=Y-A(1,2)*SV(1)*R3-A(2,2)*SV(2)*R3-A(3,2)*SV(3)*R3
IF (IPROJ .EQ. 1) THEN
XYZD(3,MM)=Z-A(1,3)*SV(1)*R3-A(2,3)*SV(2)*R3-A(3,3)*SV(3)*R3
ELSE
XYZD(3,MM) = Zero
END IF
END IF
END IF
C
C THE STARTING POINTS OF ALL OF THE GRADIENT PATHS TO BE
C CALCULATED ARE NOW DEFINED. THE GRADIENT PATHS DESCENDING
C FROM THE (2,-2) CRITICAL POINTS ARE CALCULATED FIRST. THEN
C THE GRADIENT PATHS DESCENDING FROM (2,0) CRITICAL POINTS.
C THEN THE GRADIENT PATHS ASCENDING FROM (2,0) CRITICAL POINTS.
C
190 CONTINUE
IF ((K-1) .GT. MPTS) STOP 'Too many paths'
IF (LL .GT. MPTS) STOP 'Too many paths'
IF (MM .GT. MPTS) STOP 'Too many paths'
IF(K.GT.1)CALL TRUDGE(XYZ0,K-1,0,A,CT,CR,ENDPT,SCAL,IINC,IPROJ,
+CX)
IF(M.GT.0)CALL TRUDGE(XYZD,MM,0,A,CT,CR,ENDPT,SCAL,IINC,IPROJ,
+CX)
IF(L.GT.0)CALL TRUDGE(XYZU,LL,1,A,CT,CR,ENDPT,SCAL,IINC,IPROJ,
+CX)
C
CALL PLOT (0.,0.,999)
GOTO 4999
C
1000 FORMAT(7X,A70)
1010 FORMAT(A80)
1990 WRITE (IOUT,1995)
1995 FORMAT(' ERROR IN PLOT CARD ')
GOTO 4999
2000 WRITE (IOUT,2005)
2005 FORMAT(' ERROR IN CENTER DEFINITION CARD ')
GOTO 4999
2010 WRITE (IOUT,2015)
2015 FORMAT(' ERROR IN DUMMY ATOM COORDINATES ')
GOTO 4999
2020 WRITE (IOUT,2025)
2025 FORMAT(' ERROR IN CARD GIVING NUMBER OF ORIGINS ')
GOTO 4999
2070 WRITE (IOUT,2075)
2075 FORMAT(' ERROR IN ORIENTATION METHOD ')
GOTO 4999
2080 WRITE (IOUT,2085)
2085 FORMAT( 'ERROR IN EULER ANGLES CARD ')
GOTO 4999
C
4999 Continue
STOP 'Schuss is Done'
END
SUBROUTINE EULER (E,A)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
DIMENSION E(3), A(3,3)
Save One,Two
DATA ONE /1.0d0/,Two/2.0d0/
C
PI=DACOS(-ONE)
RADIAN=Two*Pi/360
E1 = E(1)*RADIAN
E2 = E(2)*RADIAN
E3 = E(3)*RADIAN
C
SA = DSIN(E1)
SB = DSIN(E2)
SC = DSIN(E3)
CA = DCOS(E1)
CB = DCOS(E2)
CC = DCOS(E3)
C
C A(1) = CC*CB*CA - SC*SA
C A(2) = -SC*CB*CA - CC*SA
C A(3) = SB*CA
C A(4) = CC*CB*SA + SC*CA
C A(5) = -SC*CB*SA + CC*CA
C A(6) = SB*SA
C A(7) = -CC*SB
C A(8) = SC*SB
C A(9) = CB
C
A(1,1) = CC*CA - CB*SA*SC
A(2,1) = CC*SA + CB*CA*SC
A(3,1) = SC*SB
A(1,2) = -SC*CA - CB*SA*CC
A(2,2) = -SC*SA + CB*CA*CC
A(3,2) = CC*SB
A(1,3) = SB*SA
A(2,3) = -SB*CA
A(3,3) = CB
C
RETURN
END
SUBROUTINE GAUS(XYZ,PTS)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
INTEGER PTS
PARAMETER(MCENT=100,MMO=100,MPRIMS=420,MPTS=300,NTYPE=20)
COMMON /ATOMS/ XC(MCENT),YC(MCENT),ZC(MCENT),CHARG(MCENT),NCENT
COMMON /ORBTL/ EORB(MMO),PO(MMO),NMO
COMMON /PRIMS/ COO(MPRIMS,MMO),EXX(MPRIMS),ICT(MPRIMS),
+ SUM(MPRIMS),Div(MPrims),ITP(NTYPE),NPRIMS
COMMON /ZZZZ/ PSI(MPTS,MMO),GX(MPTS,MMO),GY(MPTS,MMO),
+ GZ(MPTS,MMO)
DIMENSION R2(MPTS,MCENT),DX(MPTS,MCENT),DY(MPTS,MCENT),
+ CHI(MPTS,MPRIMS),CHIX(MPTS,MPRIMS),DZ(MPTS,MCENT),
+ CHIZ(MPTS,MPRIMS),CHIY(MPTS,MPRIMS),XYZ(MPTS,3),ChiMax(MPrims)
Save Zero,One,Two,Four,Five,Seven,Three,Cutoff
DATA ZERO /0.0D0/,ONE/1.0D0/,TWO/2.0D0/,FOUR/4.0D0/,FIVE/5.0D0/,
+ SEVEN/7.0D0/,THREE/3.0D0/,Cutoff/1.0d-10/
C
DO 110 J = 1,NCENT
DO 112 I=1,PTS
DX(I,J) = XYZ(I,1) - XC(J)
DY(I,J) = XYZ(I,2) - YC(J)
DZ(I,J) = XYZ(I,3) - ZC(J)
R2(I,J)= DX(I,J)*DX(I,J)+DY(I,J)*DY(I,J)+DZ(I,J)*DZ(I,J)
112 CONTINUE
110 CONTINUE
C
C FOR S-TYPE
C
DO 120 J = 1,ITP(1)
IS=ICT(J)
DO 122 I=1,PTS
C
A=SUM(J)*DEXP(-EXX(J)*R2(I,is))
C
CHI(I,J)=A*DIV(J)
CHIX(I,J)=DX(I,is)*A
CHIY(I,J)=DY(I,is)*A
CHIZ(I,J)=DZ(I,is)*A
122 CONTINUE
120 CONTINUE
C
C FOR Px-TYPE
C
DO 140 J=ITP(1)+1,ITP(2)
IS=ICT(J)
DO 142 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DX(I,is)*A*SUM(J)
C
CHI(I,J)=A*DX(I,is)
CHIX(I,J)=A+DX(I,is)*B
CHIY(I,J)=DY(I,is)*B
CHIZ(I,J)=DZ(I,is)*B
142 CONTINUE
140 CONTINUE
C
C FOR Py-TYPE
C
DO 160 J=ITP(2)+1,ITP(3)
IS=ICT(J)
DO 162 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DY(I,is)*A*SUM(J)
C
CHI(I,J)=A*DY(I,is)
CHIX(I,J)=DX(I,is)*B
CHIY(I,J)=A+DY(I,is)*B
CHIZ(I,J)=DZ(I,is)*B
162 CONTINUE
160 CONTINUE
C
C FOR Pz-TYPE
C
DO 180 J=ITP(3)+1,ITP(4)
IS=ICT(J)
DO 182 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DZ(I,is)*A*SUM(J)
C
CHI(I,J)=A*DZ(I,is)
CHIX(I,J)=DX(I,is)*B
CHIY(I,J)=DY(I,is)*B
CHIZ(I,J)=A+DZ(I,is)*B
182 CONTINUE
180 CONTINUE
C
C FOR Dxx-TYPE
C
DO 220 J=ITP(4)+1,ITP(5)
IS=ICT(J)
DO 222 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DX(I,is)*DX(I,is)*A*SUM(J)
C
CHI(I,J)=B*DIV(J)
CHIX(I,J)=(TWO*A+B)*DX(I,is)
CHIY(I,J)=DY(I,is)*B
CHIZ(I,J)=DZ(I,is)*B
222 CONTINUE
220 CONTINUE
C
C FOR Dyy-TYPE
C
DO 240 J=ITP(5)+1,ITP(6)
IS=ICT(J)
DO 242 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DY(I,is)*DY(I,is)*A*SUM(J)
C
CHI(I,J)=B*DIV(J)
CHIX(I,J)=DX(I,is)*B
CHIY(I,J)=(TWO*A+B)*DY(I,is)
CHIZ(I,J)=DZ(I,is)*B
242 CONTINUE
240 CONTINUE
C
C FOR Dzz-TYPE
C
DO 260 J=ITP(6)+1,ITP(7)
IS=ICT(J)
DO 262 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DZ(I,is)*DZ(I,is)*A*SUM(J)
C
CHI(I,J)=B*DIV(J)
CHIX(I,J)=DX(I,is)*B
CHIY(I,J)=DY(I,is)*B
CHIZ(I,J)=(TWO*A+B)*DZ(I,is)
262 CONTINUE
260 CONTINUE
C
C FOR Dxy-TYPE
C
DO 280 J=ITP(7)+1,ITP(8)
IS=ICT(J)
DO 282 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DX(I,is)*DY(I,is)*A*SUM(J)
C
CHI(I,J)=B*DIV(J)
CHIX(I,J)=DX(I,is)*B+DY(I,is)*A
CHIY(I,J)=DY(I,is)*B+DX(I,is)*A
CHIZ(I,J)=DZ(I,is)*B
282 CONTINUE
280 CONTINUE
C
C FOR Dxz-TYPE
C
DO 320 J=ITP(8)+1,ITP(9)
IS=ICT(J)
DO 322 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DX(I,is)*DZ(I,is)*A*SUM(J)
C
CHI(I,J)=B*DIV(J)
CHIX(I,J)=DX(I,is)*B+DZ(I,is)*A
CHIY(I,J)=DY(I,is)*B
CHIZ(I,J)=DZ(I,is)*B+DX(I,is)*A
322 CONTINUE
320 CONTINUE
C
C FOR Dyz-TYPE
C
DO 340 J=ITP(9)+1,ITP(10)
IS=ICT(J)
DO 342 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DY(I,is)*DZ(I,is)*A*SUM(J)
C
CHI(I,J)=B*DIV(J)
CHIX(I,J)=DX(I,is)*B
CHIY(I,J)=DY(I,is)*B+DZ(I,is)*A
CHIZ(I,J)=DZ(I,is)*B+DY(I,is)*A
342 CONTINUE
340 CONTINUE
C
C FOR Fxxx-TYPE
C
DO 501 J=ITP(10)+1,ITP(11)
IS=ICT(J)
DO 502 I=1,PTS
A=DEXP(-EXX(J)*R2(I,is))
B=DX(I,is)*DX(I,is)*A
C
CHI(I,J)=B*DX(I,is)
CHIX(I,J)=(THREE + SUM(J)*DX(I,is)*DX(I,is))*B
CHIY(I,J)=SUM(J)*DY(I,is)*CHI(I,J)
CHIZ(I,J)=SUM(J)*DZ(I,is)*CHI(I,J)
502 CONTINUE
501 CONTINUE
C
C FOR Fyyy-TYPE
C
DO 511 J=ITP(11)+1,ITP(12)
IS=ICT(J)
DO 512 I=1,PTS
A=DEXP(-EXX(J)*R2(I,is))
B=DY(I,is)*DY(I,is)*A
C
CHI(I,J)=B*DY(I,is)
CHIX(I,J)=SUM(J)*DX(I,is)*CHI(I,J)
CHIY(I,J)=(THREE + SUM(J)*DY(I,is)*DY(I,is))*B
CHIZ(I,J)=SUM(J)*DZ(I,is)*CHI(I,J)
C
512 CONTINUE
511 CONTINUE
C
C FOR Fzzz-TYPE
C
DO 521 J=ITP(12)+1,ITP(13)
IS=ICT(J)
DO 523 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
B=DZ(I,is)*DZ(I,is)*A
C
CHI(I,J)=B*DZ(I,is)
CHIX(I,J)=SUM(J)*DX(I,is)*CHI(I,J)
CHIY(I,J)=SUM(J)*DY(I,is)*CHI(I,J)
CHIZ(I,J)=(THREE + SUM(J)*DZ(I,is)*DZ(I,is))*B
C
523 CONTINUE
521 CONTINUE
C
C FOR Fxxy-TYPE
C
DO 531 J=ITP(13)+1,ITP(14)
IS=ICT(J)
DO 532 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
BXY=DX(I,is)*DY(I,is)*A
BXX=DX(I,is)*DX(I,is)*A
C
CHI(I,J)=BXY*DX(I,is)
CHIX(I,J)=(TWO + SUM(J)*DX(I,is)*DX(I,is))*BXY
CHIY(I,J)=(ONE + SUM(J)*DY(I,is)*DY(I,is))*BXX
CHIZ(I,J)=SUM(J)*DZ(I,is)*CHI(I,J)
C
532 CONTINUE
531 CONTINUE
C
C FOR Fxxz-TYPE
C
DO 541 J=ITP(14)+1,ITP(15)
IS=ICT(J)
DO 543 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
BXZ=DX(I,is)*DZ(I,is)*A
BXX=DX(I,is)*DX(I,is)*A
C
CHI(I,J)=BXZ*DX(I,is)
CHIX(I,J)=(TWO + SUM(J)*DX(I,is)*DX(I,is))*BXZ
CHIY(I,J)=SUM(J)*DY(I,is)*CHI(I,J)
CHIZ(I,J)=(ONE + SUM(J)*DZ(I,is)*DZ(I,is))*BXX
C
543 CONTINUE
541 CONTINUE
C
C FOR Fyyz-TYPE
C
DO 561 J=ITP(15)+1,ITP(16)
IS=ICT(J)
DO 563 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
BYZ=DZ(I,is)*DY(I,is)*A
BYY=DY(I,is)*DY(I,is)*A
C
CHI(I,J)=BYZ*DY(I,is)
CHIX(I,J)=SUM(J)*DX(I,is)*CHI(I,J)
CHIY(I,J)=(TWO + SUM(J)*DY(I,is)*DY(I,is))*BYZ
CHIZ(I,J)=(ONE + SUM(J)*DZ(I,is)*DZ(I,is))*BYY
C
563 CONTINUE
561 CONTINUE
C
C FOR Fxyy-TYPE
C
DO 551 J=ITP(16)+1,ITP(17)
IS=ICT(J)
DO 552 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
BXY=DX(I,is)*DY(I,is)*A
BYY=DY(I,is)*DY(I,is)*A
C
CHI(I,J)=BXY*DY(I,is)
CHIX(I,J)=(ONE + SUM(J)*DX(I,is)*DX(I,is))*BYY
CHIY(I,J)=(TWO + SUM(J)*DY(I,is)*DY(I,is))*BXY
CHIZ(I,J)=SUM(J)*DZ(I,is)*CHI(I,J)
C
552 CONTINUE
551 CONTINUE
C
C FOR Fxzz-TYPE
C
DO 571 J=ITP(17)+1,ITP(18)
IS=ICT(J)
DO 572 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
BXZ=DZ(I,is)*DX(I,is)*A
BZZ=DZ(I,is)*DZ(I,is)*A
C
CHI(I,J)=BXZ*DZ(I,is)
CHIX(I,J)=(ONE + SUM(J)*DX(I,is)*DX(I,is))*BZZ
CHIY(I,J)=SUM(J)*DY(I,is)*CHI(I,J)
CHIZ(I,J)=(TWO + SUM(J)*DZ(I,is)*DZ(I,is))*BXZ
C
572 CONTINUE
571 CONTINUE
C
C FOR Fyzz-TYPE
C
DO 581 J=ITP(18)+1,ITP(19)
IS=ICT(J)
DO 583 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
BYZ=DZ(I,is)*DY(I,is)*A
BZZ=DZ(I,is)*DZ(I,is)*A
C
CHI(I,J)=BYZ*DZ(I,is)
CHIX(I,J)=SUM(J)*DX(I,is)*CHI(I,J)
CHIY(I,J)=(ONE + SUM(J)*DY(I,is)*DY(I,is))*BZZ
CHIZ(I,J)=(TWO + SUM(J)*DZ(I,is)*DZ(I,is))*BYZ
C
583 CONTINUE
581 CONTINUE
C
C FOR Fxyz-TYPE
C
DO 591 J=ITP(19)+1,ITP(20)
IS=ICT(J)
DO 592 I=1,PTS
C
A=DEXP(-EXX(J)*R2(I,is))
BXY=DX(I,is)*DY(I,is)*A
BYZ=DZ(I,is)*DY(I,is)*A
BXZ=DX(I,is)*DZ(I,is)*A
C
CHI(I,J)=DX(I,is)*BYZ
CHIX(I,J)=(ONE + SUM(J)*DX(I,is)*DX(I,is))*BYZ
CHIY(I,J)=(ONE + SUM(J)*DY(I,is)*DY(I,is))*BXZ
CHIZ(I,J)=(ONE + SUM(J)*DZ(I,is)*DZ(I,is))*BXY
C
592 CONTINUE
591 CONTINUE
C
DO 428 J=1,NPRIMS
temp=Zero
DO 429 I=1,PTS
Check=Dmax1(Dabs(CHI(I,J)),DABS(CHIX(I,J)),DABS(CHIY(I,J)),
$ Dabs(CHIZ(I,J)),Temp)
If(Check.GT.Temp)Temp=Check
429 Continue
Chimax(j)=Temp
428 Continue
C
DO 430 L=1,NMO
DO 434 I=1,PTS
PSI(I,L) = ZERO
GX(I,L) = ZERO
GY(I,L) = ZERO
GZ(I,L) = ZERO
434 CONTINUE
DO 431 J=1,NPRIMS
Check=Dabs(coo(J,L)*ChiMax(j))
IF(Check.Gt.Cutoff)THEN
TEMP=COO(J,L)
DO 432 I=1,PTS
PSI(I,L) = PSI(I,L) + TEMP*CHI(I,J)
GX(I,L) = GX(I,L) + TEMP*CHIX(I,J)
GY(I,L) = GY(I,L) + TEMP*CHIY(I,J)
GZ(I,L) = GZ(I,L) + TEMP*CHIZ(I,J)
432 CONTINUE
ENDIF
431 CONTINUE
430 CONTINUE
C
RETURN
END
SUBROUTINE GAUSH(XYZ)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
DOUBLE PRECISION NINE
PARAMETER(MCENT=100,MMO=100,MPRIMS=420,MPTS=300,NTYPE=20)
COMMON /ATOMS/ XC(MCENT),YC(MCENT),ZC(MCENT),CHARG(MCENT),NCENT
COMMON /ORBTL/ EORB(MMO),PO(MMO),NMO
COMMON /PRIMS/ COO(MPRIMS,MMO),EXX(MPRIMS),ICT(MPRIMS),
+ SUM(MPRIMS),Div(Mprims),ITP(NTYPE),NPRIMS
COMMON /ZZZZZ/ PSI(MMO),GX(MMO),GY(MMO),GZ(MMO),GXX(MMO),
+ GXY(MMO),GXZ(MMO),GYY(MMO),GYZ(MMO),GZZ(MMO)
DIMENSION XYZ(3),DX(MCENT),DY(MCENT),DZ(MCENT),R2(MCENT),
$ CHI(MPRIMS),CHIX(MPRIMS),CHIY(MPRIMS),CHIXX(MPRIMS),
$ CHIXY(MPRIMS),CHIXZ(MPRIMS),CHIYY(MPRIMS),CHIYZ(MPRIMS),
$ CHIZZ(MPRIMS),CHIZ(MPRIMS)
Save Zero,One,Two,Four,Five,Seven,Three,Six,Nine
DATA ZERO/0.0D0/,ONE/1.0D0/,TWO/2.0D0/,FOUR/4.0D0/,FIVE/5.0D0/,
$ SEVEN/7.0D0/,THREE/3.0D0/,SIX/6.0D0/,NINE/9.0D0/
C
DO 110 J = 1,NCENT
DX(J) = XYZ(1) - XC(J)
DY(J) = XYZ(2) - YC(J)
DZ(J) = XYZ(3) - ZC(J)
R2(J)= DX(J)*DX(J)+DY(J)*DY(J)+DZ(J)*DZ(J)
110 CONTINUE
C
C FOR S-TYPE
C
DO 120 J = 1,ITP(1)
C
A=SUM(J)*DEXP(-EXX(J)*R2(ICT(J)))
C
CHI(J)=A*DIV(J)
CHIX(J)=DX(ICT(J))*A
CHIY(J)=DY(ICT(J))*A
CHIZ(J)=DZ(ICT(J))*A
CHIXX(J)=(ONE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*A
CHIYY(J)=(ONE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*A
CHIZZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*A
CHIXY(J)=SUM(J)*DX(ICT(J))*DY(ICT(J))*A
CHIXZ(J)=SUM(J)*DX(ICT(J))*DZ(ICT(J))*A
CHIYZ(J)=SUM(J)*DY(ICT(J))*DZ(ICT(J))*A
120 CONTINUE
C
C FOR Px-TYPE
C
DO 140 J=ITP(1)+1,ITP(2)
C
A=DEXP(-EXX(J)*R2(ICT(J)))
B=DX(ICT(J))*A*SUM(J)
C
CHI(J)=A*DX(ICT(J))
CHIX(J)=A+DX(ICT(J))*B
CHIY(J)=DY(ICT(J))*B
CHIZ(J)=DZ(ICT(J))*B
CHIXX(J)=(THREE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*B
CHIYY(J)=(ONE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*B
CHIZZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*B
CHIXY(J)=(A+DX(ICT(J))*B)*DY(ICT(J))*SUM(J)
CHIXZ(J)=(A+DX(ICT(J))*B)*DZ(ICT(J))*SUM(J)
CHIYZ(J)=SUM(J)*DY(ICT(J))*DZ(ICT(J))*B
140 CONTINUE
C
C FOR Py-TYPE
C
DO 160 J=ITP(2)+1,ITP(3)
C
A=DEXP(-EXX(J)*R2(ICT(J)))
B=DY(ICT(J))*A*SUM(J)
C
CHI(J)=A*DY(ICT(J))
CHIX(J)=DX(ICT(J))*B
CHIY(J)=A+DY(ICT(J))*B
CHIZ(J)=DZ(ICT(J))*B
CHIXX(J)=(ONE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*B
CHIYY(J)=(THREE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*B
CHIZZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*B
CHIXY(J)=(A+DY(ICT(J))*B)*DX(ICT(J))*SUM(J)
CHIXZ(J)=SUM(J)*DX(ICT(J))*DZ(ICT(J))*B
CHIYZ(J)=(A+DY(ICT(J))*B)*DZ(ICT(J))*SUM(J)
160 CONTINUE
C
C FOR Pz-TYPE
C
DO 180 J=ITP(3)+1,ITP(4)
C
A=DEXP(-EXX(J)*R2(ICT(J)))
B=DZ(ICT(J))*A*SUM(J)
C
CHI(J)=A*DZ(ICT(J))
CHIX(J)=DX(ICT(J))*B
CHIY(J)=DY(ICT(J))*B
CHIZ(J)=A+DZ(ICT(J))*B
CHIXX(J)=(ONE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*B
CHIYY(J)=(ONE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*B
CHIZZ(J)=(THREE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*B
CHIXY(J)=SUM(J)*DX(ICT(J))*DY(ICT(J))*B
CHIXZ(J)=(A+DZ(ICT(J))*B)*DX(ICT(J))*SUM(J)
CHIYZ(J)=(A+DZ(ICT(J))*B)*DY(ICT(J))*SUM(J)
180 CONTINUE
C
C FOR Dxx-TYPE
C
DO 220 J=ITP(4)+1,ITP(5)
C
A=DEXP(-EXX(J)*R2(ICT(J)))
B=DX(ICT(J))*DX(ICT(J))*A*SUM(J)
C
CHI(J)=B*DIV(J)
CHIX(J)=(TWO*A+B)*DX(ICT(J))
CHIY(J)=DY(ICT(J))*B
CHIZ(J)=DZ(ICT(J))*B
CHIXX(J)=TWO*A+(FIVE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*B
CHIYY(J)=(ONE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*B
CHIZZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*B
CHIXY(J)=(TWO*A+B)*SUM(J)*DX(ICT(J))*DY(ICT(J))
CHIXZ(J)=(TWO*A+B)*SUM(J)*DX(ICT(J))*DZ(ICT(J))
CHIYZ(J)=SUM(J)*DY(ICT(J))*DZ(ICT(J))*B
220 CONTINUE
C
C FOR Dyy-TYPE
C
DO 240 J=ITP(5)+1,ITP(6)
C
A=DEXP(-EXX(J)*R2(ICT(J)))
B=DY(ICT(J))*DY(ICT(J))*A*SUM(J)
C
CHI(J)=B*DIV(J)
CHIX(J)=DX(ICT(J))*B
CHIY(J)=(TWO*A+B)*DY(ICT(J))
CHIZ(J)=DZ(ICT(J))*B
CHIXX(J)=(ONE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*B
CHIYY(J)=TWO*A+(FIVE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*B
CHIZZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*B
CHIXY(J)=(TWO*A+B)*SUM(J)*DX(ICT(J))*DY(ICT(J))
CHIXZ(J)=SUM(J)*DX(ICT(J))*DZ(ICT(J))*B
CHIYZ(J)=(TWO*A+B)*SUM(J)*DZ(ICT(J))*DY(ICT(J))
240 CONTINUE
C
C FOR Dzz-TYPE
C
DO 260 J=ITP(6)+1,ITP(7)
C
A=DEXP(-EXX(J)*R2(ICT(J)))
B=DZ(ICT(J))*DZ(ICT(J))*A*SUM(J)
C
CHI(J)=B*DIV(J)
CHIX(J)=DX(ICT(J))*B
CHIY(J)=DY(ICT(J))*B
CHIZ(J)=(TWO*A+B)*DZ(ICT(J))
CHIXX(J)=(ONE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*B
CHIYY(J)=(ONE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*B
CHIZZ(J)=TWO*A+(FIVE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*B
CHIXY(J)=SUM(J)*DX(ICT(J))*DY(ICT(J))*B
CHIXZ(J)=(TWO*A+B)*SUM(J)*DX(ICT(J))*DZ(ICT(J))
CHIYZ(J)=(TWO*A+B)*SUM(J)*DZ(ICT(J))*DY(ICT(J))
260 CONTINUE
C
C FOR Dxy-TYPE
C
DO 280 J=ITP(7)+1,ITP(8)
C
A=DEXP(-EXX(J)*R2(ICT(J)))
B=SUM(J)*DX(ICT(J))*DY(ICT(J))*A
C
CHI(J)=B*DIV(J)
CHIX(J)=DX(ICT(J))*B+DY(ICT(J))*A
CHIY(J)=DY(ICT(J))*B+DX(ICT(J))*A
CHIZ(J)=DZ(ICT(J))*B
CHIXX(J)=(THREE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*B
CHIYY(J)=(THREE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*B
CHIZZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*B
CHIXY(J)=(ONE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*(A+
+ A*SUM(J)*DX(ICT(J))*DX(ICT(J)))
CHIXZ(J)=(ONE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*A*
+ DY(ICT(J))*DZ(ICT(J))*SUM(J)
CHIYZ(J)=(ONE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*A*
+ DX(ICT(J))*DZ(ICT(J))*SUM(J)
280 CONTINUE
C
C FOR Dxz-TYPE
C
DO 320 J=ITP(8)+1,ITP(9)
C
A=DEXP(-EXX(J)*R2(ICT(J)))
B=DX(ICT(J))*DZ(ICT(J))*A*SUM(J)
C
CHI(J)=B*DIV(J)
CHIX(J)=DX(ICT(J))*B+DZ(ICT(J))*A
CHIY(J)=DY(ICT(J))*B
CHIZ(J)=DZ(ICT(J))*B+DX(ICT(J))*A
CHIXX(J)=(THREE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*B
CHIYY(J)=(ONE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*B
CHIZZ(J)=(THREE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*B
CHIXZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*(A+
+ A*SUM(J)*DX(ICT(J))*DX(ICT(J)))
CHIXY(J)=(ONE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*A*
+ DZ(ICT(J))*DY(ICT(J))*SUM(J)
CHIYZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*A*
+ DX(ICT(J))*DY(ICT(J))*SUM(J)
320 CONTINUE
C
C FOR Dyz-TYPE
C
DO 340 J=ITP(9)+1,ITP(10)
C
A=DEXP(-EXX(J)*R2(ICT(J)))
B=DY(ICT(J))*DZ(ICT(J))*A*SUM(J)
C
CHI(J)=B*DIV(J)
CHIX(J)=DX(ICT(J))*B
CHIY(J)=DY(ICT(J))*B+DZ(ICT(J))*A
CHIZ(J)=DZ(ICT(J))*B+DY(ICT(J))*A
CHIXX(J)=(ONE+SUM(J)*DX(ICT(J))*DX(ICT(J)))*B
CHIYY(J)=(THREE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*B
CHIZZ(J)=(THREE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*B
CHIYZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*(A+
+ A*SUM(J)*DY(ICT(J))*DY(ICT(J)))
CHIXY(J)=(ONE+SUM(J)*DY(ICT(J))*DY(ICT(J)))*A*
+ DZ(ICT(J))*DX(ICT(J))*SUM(J)
CHIXZ(J)=(ONE+SUM(J)*DZ(ICT(J))*DZ(ICT(J)))*A*
+ DX(ICT(J))*DY(ICT(J))*SUM(J)
340 CONTINUE
C
C FOR Fxxx-TYPE
C
DO 501 J=ITP(10)+1,ITP(11)
A=DEXP(-EXX(J)*R2(ICT(J)))
XSQ=DX(ICT(J))*DX(ICT(J))
YSQ=DY(ICT(J))*DY(ICT(J))
ZSQ=DZ(ICT(J))*DZ(ICT(J))
B=XSQ*A
C
CHI(J)=B*DX(ICT(J))
CHIX(J)=(THREE + SUM(J)*XSQ)*B
CHIY(J)=SUM(J)*DY(ICT(J))*CHI(J)
CHIZ(J)=SUM(J)*DZ(ICT(J))*CHI(J)
CHIXX(J)=SIX*DX(ICT(J))*A + SUM(J)*(SEVEN+SUM(J)*XSQ)*CHI(J)
CHIYY(J)=SUM(J)*CHI(J)*(ONE + SUM(J)*YSQ)
CHIZZ(J)=SUM(J)*CHI(J)*(ONE + SUM(J)*ZSQ)
CHIXY(J)=SUM(J)*DY(ICT(J))*(THREE+SUM(J)*XSQ)*B
CHIXZ(J)=SUM(J)*DZ(ICT(J))*(THREE+SUM(J)*XSQ)*B
CHIYZ(J)=SUM(J)*DY(ICT(J))*CHIZ(J)
C
501 CONTINUE
C
C FOR Fyyy-TYPE
C
DO 511 J=ITP(11)+1,ITP(12)
A=DEXP(-EXX(J)*R2(ICT(J)))
XSQ=DX(ICT(J))*DX(ICT(J))
YSQ=DY(ICT(J))*DY(ICT(J))
ZSQ=DZ(ICT(J))*DZ(ICT(J))
B=YSQ*A
C
CHI(J)=B*DY(ICT(J))
CHIX(J)=SUM(J)*DX(ICT(J))*CHI(J)
CHIY(J)=(THREE + SUM(J)*YSQ)*B
CHIZ(J)=SUM(J)*DZ(ICT(J))*CHI(J)
CHIXX(J)=SUM(J)*CHI(J)*(ONE + SUM(J)*XSQ)
CHIYY(J)=SIX*DY(ICT(J))*A + SUM(J)*(SEVEN+SUM(J)*YSQ)*CHI(J)
CHIZZ(J)=SUM(J)*CHI(J)*(ONE + SUM(J)*ZSQ)
CHIXY(J)=SUM(J)*DX(ICT(J))*(THREE+SUM(J)*YSQ)*B
CHIXZ(J)=SUM(J)*DX(ICT(J))*CHIZ(J)
CHIYZ(J)=SUM(J)*DZ(ICT(J))*(THREE+SUM(J)*YSQ)*B
C
511 CONTINUE
C
C FOR Fzzz-TYPE
C
DO 521 J=ITP(12)+1,ITP(13)
C