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CUBEV.SRC
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PROGRAM CUBEV
C
C VERSION 94 Revision A
C
C CUBEV CUTS A CUBE FROM THREE SPACE AND CALCUALTES
C THE DESIRED FUNCTION AT POINTS IN THE CUBE.
C THE POSSIBLE FUNCTIONS ARE:
C
C 1 RHO
C 2 DEL**2(RHO)
C 3 G, A KINETIC ENERGY DENSITY
C
C CUBE TO CUBEV APRIL 1992 JAMES R. CHEESEMAN
C
C CLEANED UP, KINETIC ENERGY DENSITY ADDED, F-FUnctions
C Added TAK Jan. 1994
C
C TO REDIMENSION CUBEV TO HANDLE MORE MO's, PRIMITIVES AND NUCLEI
C CHANGE THE VALUES MMO, MPRIMS AND MCENT IN THE PARAMETER
C STATEMENTS. TO HANDLE LARGER CUBES, CHANGE THE PARAMETER MPTS.
C
C To create a 100X100X100 cube of rho values about the origin in
C the frame of the wavefunction with X,Y, And Z axes defined as
C in the wavefunction, the input file (c4h4.inf) for a c4h4 job, for
C example, would look like:
C
C TITLE: C4H4 6-31G** CUBE
C PLOT: 10.0 0.1
C CENTR: 0. 0. 0.
C PLANE: 1 0. 0. 0.
C FUNC: 1
C
C To run: cubev c4h4 c4h4
C
C where the first argument corresponds to the input file (c4h4.inf)
C and the second to the wavefunction file (c4h4.wfn)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
PARAMETER (MCENT=50)
CHARACTER*80 WFNTTL,LINE,JOBTTL
CHARACTER*8 ATNAM,WORD
CHARACTER*40 WINP,WOUT,WFN
CHARACTER*4 FINP /'.inf'/, FOUT /'.qub'/, FWFN /'.wfn'/
COMMON /ATOMS/ XC(MCENT),YC(MCENT),ZC(MCENT),CHARG(MCENT),NCENT
COMMON /STRING/ WFNTTL,JOBTTL,ATNAM(MCENT),NAT
COMMON /UNITS/ INPT,IOUT,IWFN,IDBG
COMMON /VALUES/ THRESH1,THRESH2,GAMMA,TOTE
DIMENSION A(3,3),IR(MCENT),CX(3),E(3),CT(3),XS(3,MCENT),
$ X(3,MCENT),XY(4)
DATA ISRF /2/, INPT /20/, IOUT /30/, IWFN /10/, IDBG /13/
C
CALL MAKNAME(1,WINP,ILEN,FINP)
IF (ILEN .EQ. 0) STOP 'usage: cube inffile wfnfile '
CALL MAKNAME(2,WFN,ILEN,FWFN)
IF (ILEN .EQ. 0) STOP 'usage: cube inffile wfnfile '
CALL MAKNAME(1,WOUT,ILEN,FOUT)
C
OPEN (INPT,FILE=WINP)
OPEN (IOUT,FILE=WOUT)
OPEN (IWFN,FILE=WFN)
C
C READ WAVEFUNCTION FILE
C
CALL RDPSI
C
C INPUT PARAMETERS FOR CUBEV:
C
C READS ARE DONE USING THE FUNCTION NUMBER UPON THE
C INPUT STRING. LPST IS THE POSITION FROM WHICH THE READ
C IS DONE. IT'S VALUE IS UPDATED ONCE THE STRING IS FOUND.
C THE NUMBER IF RETURNED BOTH AS AN INTEGER (INUM) AND
C REAL*8 (DNUM). ONE NEED MERELY REPLACE INUM OR DNUM WITH
C THE VARIABLE DESIRED TO BE READ. THE FUNCTION RETURNS A
C VALUE OF ZERO IF SUCCESFULL FINDING THE STRING OF INTEREST
C AND A VALUE OF ONE IF AN ERROR CONDITION OCCURED.
C
C NUMBER(STRING,LPST,INUM,DNUM)
C
C UNFORMATTED READ CODE IS DUE TO DR. SIMON K KEARSLEY
C
C TTLE:
READ(INPT,1600) TITLE
C
C PLOT: INPUT CUBE EDGE SIZE (IN AU) AND INCREMENT. THIS
C EFFECTIVELY DESCIBES THE COARSENESS OF THE CUBE. THE
C SAMPLING IS DONE AT (XY(1)/XY(2))**3) POINTS ON AND WITHIN
C THE CUBE.
C
READ (20,200) LINE
LPST = 8
DO 100 I = 1,2
IF (NUMBER(LINE,LPST,NUM,XY(I)) .GT. 0) GOTO 990
100 CONTINUE
C
C CNTR: DEFINE CENTER OF CUBE
C
READ (20,200) LINE
LPST = 8
DO 110 I = 1,3
IF (NUMBER(LINE,LPST,NUM,CX(I)) .GT. 0) GOTO 992
110 CONTINUE
C
C PLANE: DEFINE ORIENTATION OF CUBE AROUND CENTER BY ROTATING A
C PLANE INTO THE XY PLANE AND THEN (IF EULER ANGLES ARE USED) ROTATING
C ABOUT THE XY PLANE. THE REQUIRED ROTATION MATRIX IS GENERATED
C BY FINDING THE INERTIAL AXIS OF THE ATOMS INPUT IN IR. TO DEFINE
C THE PLANE OF INTEREST, ONE NEED ONLY INCLUDE THOSE ATOMS THAT DEFINE
C THE PLANE. IF THE PLANE IS DEFINED BY MORE THAN THREE ATOMS, IT
C IS BEST TO USE DUMMY ATOM INPUT. TO USE A DUMMY ATOM, INPUT A
C NEGATIVE INTEGER INTO IR. THE ABSOLUTE VALUE OF THE INTEGER WILL
C DESCRIBE WHICH OF THE FOLLOWING DUMMY LINES CORRESPONDS TO THE
C DESCRIBED ATOM.
C MORE THAN THREE ATOMS OR DUMMY ATOMS CAN BE INPUT IF
C DESIRED, BUT IT IS RARELY NECESSARY...
C CODE FOR GENERATION OF INERTIAL AXIS IS DUE TO DR. SIMON K
C KEARSLEY
C
READ (20,200) LINE
LPST = 8
IF (NUMBER(LINE,LPST,IEG,DNUM) .GT. 0) GOTO 1100
IF (IEG .EQ. 0) THEN
J = 1
120 IF (NUMBER(LINE,LPST,IR(J),DNUM) .GT. 0) GOTO 10
J = J + 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,J
IF (IR(I) .LT. 0) THEN
LPST = 8
READ (20,200) LINE
DO 140 K = 1,3
IF (NUMBER(LINE,LPST,NUM,XS(K,ABS(IR(I)))) .GT. 0) GOTO 996
140 CONTINUE
END IF
130 CONTINUE
C
C GENERATE REQUIRED ROTATION MATRIX
C
DO 160 J = 1,NCENT
X(1,J) = XC(J)
X(2,J) = YC(J)
X(3,J) = ZC(J)
160 CONTINUE
C
CALL GROCKLE(NCENT,X,IR,XS,A)
C
ELSE IF (IEG .EQ. 1) THEN
C
DO 170 J = 1,3
IF (NUMBER(LINE,LPST,NUM,E(J)) .GT. 0) GOTO 1110
170 CONTINUE
C
C If euler angles are used to define the orientation of the cube:
C the first angle is the rotation about the molecular z-axis. The
C second angle is rotation about the molecular x-axis. The third
C angle is the rotation about the axis perpendicular to the resulting
C XY plane.
C
CALL EULER (E,A)
C
END IF
C
C READ IN DESIRED FUNCTION
C
LPST = 8
READ (20,200) LINE
IF (NUMBER(LINE,LPST,IFUNC,DNUM) .GT. 0) GOTO 998
C
C CALL ROUTINE TO CALCULATE DESIRED FUNCTION
C
NX=IDINT(XY(1)/XY(2))
WRITE (IOUT,*) NX,NX,NX
C
IF(IFUNC .EQ. 1)
+ CALL CUBRHO (A,CX,XY)
C
IF(IFUNC .EQ. 2)
+ CALL CUBD2R (A,CX,XY)
C
IF(IFUNC .EQ. 3)
+ CALL CUBKEG (A,CX,XY)
C
STOP
C
C INPUT ERROR CODES
990 WRITE (6,991)
991 FORMAT(' ERROR IN PLOT ATTRIBUTES CARD ')
GOTO 1010
992 WRITE (6,993)
993 FORMAT(' ERROR IN PLOT CENTER CARD ')
GOTO 1010
994 WRITE (6,995)
995 FORMAT(' ERROR IN ATOMS THAT DEFINE PLANE ')
GOTO 1010
996 WRITE (6,997)
997 FORMAT(' ERROR IN DUMMY ATOM INPUT CARD ')
GOTO 1010
998 WRITE (6,999)
999 FORMAT(' ERROR IN FUNCTION INPUT CARD ')
GOTO 1010
1100 WRITE (6,1105)
1105 FORMAT(' ERROR IN CHOICE OF ORIENTATION PROCEDURE ')
GOTO 1010
1110 WRITE (6,1115)
1115 FORMAT(' ERROR IN EULER ANGLE ')
1010 STOP
C
C FORMATS
200 FORMAT(A80)
1600 FORMAT(7X,A70)
END
SUBROUTINE CUBD2R(A,CX,XY)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
PARAMETER (MCENT=50, MMO=100, MPRIMS=400, MPTS=400)
COMMON /ATOMS/ XC(MCENT),YC(MCENT),ZC(MCENT),CHARG(MCENT),NCENT
COMMON /ORBTL/ EORB(MMO),PO(MMO),NMO
COMMON /ZZZZ/ PSI(MPTS,MMO),GX(MPTS,MMO),GY(MPTS,MMO),
+ GZ(MPTS,MMO),D2(MPTS,MMO)
COMMON /UNITS/ INPT,IOUT,IWFN,IDBG
DIMENSION A(3,3),CX(3),XY(4),XYZ(MPTS,3),SUMR(MPTS)
Save Zero,Two
Data Zero/0.0d0/,Two/2.0d0/
C
C CALCULATE NUMBER OF STEPS IN X,Y AND Z FOR THIS CUBE AS WELL AS
C INCREMENT MARKERS FOR CENTERING PLOT
C
IXSTP = IDINT(XY(1)/XY(2))
IYSTP = IXSTP
IZSTP = IXSTP
XCN = -XY(1)/Two
YCN = XCN
ZCN = XCN
ZCNT = ZCN
C
DO 1500 IZ = 1,IZSTP
C
C RESET Y INCREMENT
C
YCNT = YCN
C
DO 1400 IY = 1,IYSTP
C
C RESET X INCREMENT
C
XCNT = XCN
C
DO 1300 I = 1,IXSTP
C
SUMR(I)=Zero
C BACK TRANSFORM PLANE INTO ORIGINAL MOLECULAR SYSTEM
C
XYZ(I,1)=A(1,1)*XCNT+A(1,2)*YCNT+A(1,3)*ZCNT+CX(1)
XYZ(I,2)=A(2,1)*XCNT+A(2,2)*YCNT+A(2,3)*ZCNT+CX(2)
XYZ(I,3)=A(3,1)*XCNT+A(3,2)*YCNT+A(3,3)*ZCNT+CX(3)
C
XCNT=XCNT+XY(2)
1300 CONTINUE
C
CALL GAUS(XYZ,IXSTP,0)
C
DO 904 J=1,NMO
DO 905 I = 1,IXSTP
SUMR(I)=SUMR(I)+Two*PO(J)*(PSI(I,J)*D2(I,J)
+ +(GX(I,J)**2+GY(I,J)**2+GZ(I,J)**2))
905 CONTINUE
904 CONTINUE
C
Write(Iout,*) (SNGL(SUMR(I)),I=1,ixstp)
C
C INCREMENT Y VALUE
C
YCNT=YCNT+XY(2)
C
1400 CONTINUE
C
C INCREMENT Z VALUE
C
ZCNT=ZCNT+XY(2)
C
1500 CONTINUE
C
RETURN
END
SUBROUTINE CUBKEG(A,CX,XY)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
PARAMETER (MCENT=50, MMO=100, MPRIMS=400, MPTS=400)
COMMON /ATOMS/ XC(MCENT),YC(MCENT),ZC(MCENT),CHARG(MCENT),NCENT
COMMON /ORBTL/ EORB(MMO),PO(MMO),NMO
COMMON /ZZZZ/ PSI(MPTS,MMO),GX(MPTS,MMO),GY(MPTS,MMO),
+ GZ(MPTS,MMO),D2(MPTS,MMO)
COMMON /UNITS/ INPT,IOUT,IWFN,IDBG
DIMENSION A(3,3),CX(3),XY(4),XYZ(MPTS,3),SUMR(MPTS)
Save Zero,Two,pt5
Data Zero/0.0d0/,Two/2.0d0/,pt5/0.5d0/
C
C CALCULATE NUMBER OF STEPS IN X,Y AND Z FOR THIS CUBE AS WELL AS
C INCREMENT MARKERS FOR CENTERING PLOT
C
IXSTP = IDINT(XY(1)/XY(2))
IYSTP = IXSTP
IZSTP = IXSTP
XCN = -XY(1)/Two
YCN = XCN
ZCN = XCN
ZCNT = ZCN
C
DO 1500 IZ = 1,IZSTP
C
C RESET Y INCREMENT
C
YCNT = YCN
C
DO 1400 IY = 1,IYSTP
C
C RESET X INCREMENT
C
XCNT = XCN
C
DO 1300 I = 1,IXSTP
C
SUMR(I)=Zero
C BACK TRANSFORM PLANE INTO ORIGINAL MOLECULAR SYSTEM
C
XYZ(I,1)=A(1,1)*XCNT+A(1,2)*YCNT+A(1,3)*ZCNT+CX(1)
XYZ(I,2)=A(2,1)*XCNT+A(2,2)*YCNT+A(2,3)*ZCNT+CX(2)
XYZ(I,3)=A(3,1)*XCNT+A(3,2)*YCNT+A(3,3)*ZCNT+CX(3)
C
XCNT=XCNT+XY(2)
1300 CONTINUE
C
CALL GAUS(XYZ,IXSTP,0)
C
DO 904 J=1,NMO
DO 905 I = 1,IXSTP
SUMR(I)=SUMR(I)+PT5*PO(J)*(GX(I,J)**2+GY(I,J)**2+GZ(I,J)**2)
905 CONTINUE
904 CONTINUE
C
Write(Iout,*) (SNGL(SUMR(I)),I=1,ixstp)
C
C INCREMENT Y VALUE
C
YCNT=YCNT+XY(2)
C
1400 CONTINUE
C
C INCREMENT Z VALUE
C
ZCNT=ZCNT+XY(2)
C
1500 CONTINUE
C
RETURN
END
SUBROUTINE CUBRHO (A,CX,XY)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
PARAMETER (MCENT=50, MMO=100, MPRIMS=400, MPTS=400)
COMMON /ATOMS/ XC(MCENT),YC(MCENT),ZC(MCENT),CHARG(MCENT),NCENT
COMMON /ORBTL/ EORB(MMO),PO(MMO),NMO
COMMON /ZZZZ/ PSI(MPTS,MMO),GX(MPTS,MMO),GY(MPTS,MMO),
+ GZ(MPTS,MMO),D2(MPTS,MMO)
COMMON /UNITS/ INPT,IOUT,IWFN,IDBG
DIMENSION A(3,3),CX(3),XY(4),XYZ(MPTS,3),SUMR(MPTS)
save zero,two
DATA Zero/0.0d0/,Two/2.0d0/
C
C CALCULATE NUMBER OF STEPS IN X,Y AND Z FOR THIS CUBE AS WELL AS
C INCREMENT MARKERS FOR CENTERING PLOT
C
IXSTP = IDINT(XY(1)/XY(2))
IYSTP = IXSTP
IZSTP = IXSTP
XCN = -XY(1)/TWO
YCN = XCN
ZCN = XCN
ZCNT = ZCN
C
DO 1500 IZ = 1,IZSTP
C
C RESET Y INCREMENT
C
YCNT = YCN
C
DO 1400 IY = 1,IYSTP
C
C RESET X INCREMENT
C
XCNT = XCN
C
DO 1300 I = 1,IXSTP
C
SUMR(I)=Zero
C BACK TRANSFORM PLANE INTO ORIGINAL MOLECULAR SYSTEM
C
XYZ(I,1)=A(1,1)*XCNT+A(1,2)*YCNT+A(1,3)*ZCNT+CX(1)
XYZ(I,2)=A(2,1)*XCNT+A(2,2)*YCNT+A(2,3)*ZCNT+CX(2)
XYZ(I,3)=A(3,1)*XCNT+A(3,2)*YCNT+A(3,3)*ZCNT+CX(3)
C
XCNT=XCNT+XY(2)
1300 CONTINUE
C
CALL GAUS(XYZ,IXSTP,1)
C
C
DO 904 J=1,NMO
DO 905 I = 1,IXSTP
SUMR(I)=SUMR(I)+PO(J)*PSI(I,J)*PSI(I,J)
905 CONTINUE
904 CONTINUE
C
WRITE(IOUT,*)(SNGL(SUMR(I)),I=1,IXSTP)
C
C INCREMENT Y VALUE
C
YCNT=YCNT+XY(2)
C
1400 CONTINUE
C
C INCREMENT Z VALUE
C
ZCNT=ZCNT+XY(2)
C
1500 CONTINUE
C
RETURN
END
SUBROUTINE EULER (E,A)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
C CALCULATE THE ROTATION MATRICES FOR TRANSFORMATIONS
C BETWEEN THE X"Y" PLANE AND THE MOLECULAR COORDINATE
C SYSTEM.
C
DIMENSION E(3), A(9)
C
Save One,Two
DATA One/1.0d0/,Two/2.0d0/
C
Pi=Dacos(-one)
radian=Two*pi/360
C
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
A(1) = CC*CA - CB*SA*SC
A(2) = CC*SA + CB*CA*SC
A(3) = SC*SB
A(4) = -SC*CA - CB*SA*CC
A(5) = -SC*SA + CB*CA*CC
A(6) = CC*SB
A(7) = SB*SA
A(8) = -SB*CA
A(9) = CB
C
RETURN
END
SUBROUTINE GAUS(XYZ,PTS,MM)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
DOUBLE PRECISION NINE
INTEGER PTS
PARAMETER(MCENT=50,MMO=100,MPRIMS=400,MPTS=400,NTYPE=20)
COMMON /ATOMS/ XC(MCENT),YC(MCENT),ZC(MCENT),CHARG(MCENT),NCENT
COMMON /ORBTL/ EORB(MMO),PO(MMO),NMO
COMMON /PRIMS/ DIV(MPRIMS),COO(MPRIMS,MMO),EXX(MPRIMS),
+ICT(MPRIMS),SUM(MPRIMS),ITP(NTYPE),NPRIMS
COMMON /ZZZZ/ PSI(MPTS,MMO),GX(MPTS,MMO),GY(MPTS,MMO),
+GZ(MPTS,MMO),D2(MPTS,MMO)
DIMENSION XYZ(MPTS,3),DX(MPTS,MCENT),DY(MPTS,MCENT),
+DZ(MPTS,MCENT),R2(MPTS,MCENT),CHI(MPTS,MPRIMS),
+CHIX(MPTS,MPRIMS),CHIY(MPTS,MPRIMS),CHIZ(MPTS,MPRIMS),
+CHID2(MPTS,MPRIMS),CHIMAX(MPRIMS)
Save zero,one,two,four,five,seven,three,six,nine,cutoff
DATA ZERO /0.D0/,ONE/1.D0/,TWO/2.D0/,FOUR/4.D0/,FIVE/5.D0/,
+SEVEN/7.D0/,THREE/3.D0/,SIX/6.D0/,NINE/9.D0/,CUTOFF/1.0d-10/
C
IF (MM .EQ. 1) GOTO 133
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
A=SUM(J)*DEXP(-EXX(J)*R2(I,is))
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
CHID2(I,J)=(THREE+SUM(J)*R2(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
CHID2(I,J)=(FIVE+SUM(J)*R2(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
CHID2(I,J)=(FIVE+SUM(J)*R2(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
CHID2(I,J)=(FIVE+SUM(J)*R2(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
CHID2(I,J)=TWO*A+(SEVEN+SUM(J)*R2(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
CHID2(I,J)=TWO*A+(SEVEN+SUM(J)*R2(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)
CHID2(I,J)=TWO*A+(SEVEN+SUM(J)*R2(I,is))*B
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
CHID2(I,J)=(SEVEN+SUM(J)*R2(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
CHID2(I,J)=(SEVEN+SUM(J)*R2(I,is))*B
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
CHID2(I,J)=(SEVEN+SUM(J)*R2(I,is))*B
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)
CHID2(I,J)=SIX*A*DX(I,is)+
1 (NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(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)
CHID2(I,J)=SIX*A*DY(I,is)+
1 (NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(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
CHID2(I,J)=SIX*A*DZ(I,is)+
1 (NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(J)
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)
CHID2(I,J)=TWO*A*DY(I,is)+
1 (NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(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
CHID2(I,J)=TWO*A*DZ(I,is)+
1 (NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(J)
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
CHID2(I,J)=TWO*A*DZ(I,is)+
1 (NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(J)
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)
CHID2(I,J)=TWO*A*DX(I,is)+
1 (NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(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
CHID2(I,J)=TWO*A*DX(I,is)+
1 (NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(J)
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
CHID2(I,J)=TWO*A*DY(I,is)+
1 (NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(J)
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
CHID2(I,J)=(NINE+SUM(J)*R2(I,is))*CHI(I,J)*SUM(J)
C
592 CONTINUE
591 CONTINUE
C
DO 103 J=1,Nprims
temp=zero
DO 104 I=1,PTs
check=DMax1(Dabs(CHi(I,J)),Dabs(CHiX(I,j)),Dabs(CHIY(I,J)),
+ Dabs(CHIZ(I,j)),Dabs(CHID2(I,J)),Temp)
If(Check.gt.temp)temp=check
104 Continue
chimax(j)=temp
103 Continue
C
DO 105 L = 1,NMO
DO 107 I=1,PTS
PSI(I,L) = ZERO
GX(I,L) = ZERO
GY(I,L) = ZERO
GZ(I,L) = ZERO
D2(I,L) = ZERO
107 CONTINUE
C
DO 125 J = 1,NPRIMS
check=dabs(chimax(j)*coo(J,L))
IF(check.gt.cutoff)THEN
TEMP=COO(J,L)
DO 126 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)
D2(I,L) = D2(I,L) + TEMP*CHID2(I,J)
126 CONTINUE
ENDIF
125 CONTINUE
105 CONTINUE
C
GOTO 999
C
133 CONTINUE
C
DO 410 J = 1,NCENT
DO 412 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)
412 CONTINUE
410 CONTINUE
C
C FOR S-TYPE
C
DO 420 J = 1,ITP(1)
is=ict(j)
DO 422 I=1,PTS
CHI(I,J)=DEXP(-EXX(J)*R2(I,is))
422 CONTINUE
420 CONTINUE
C
C FOR Px-TYPE
C
DO 440 J=ITP(1)+1,ITP(2)
is=ict(j)
DO 442 I=1,PTS
CHI(I,J)=DX(I,is)*DEXP(-EXX(J)*R2(I,is))
442 CONTINUE
440 CONTINUE
C
C FOR Py-TYPE
C
DO 460 J=ITP(2)+1,ITP(3)
is=ict(j)
DO 462 I=1,PTS
C
CHI(I,J)=DY(I,is)*DEXP(-EXX(J)*R2(I,is))
462 CONTINUE
460 CONTINUE
C
C FOR Pz-TYPE
C
DO 480 J=ITP(3)+1,ITP(4)
is=ict(j)
DO 482 I=1,PTS
CHI(I,J)=DZ(I,is)*DEXP(-EXX(J)*R2(I,is))
482 CONTINUE
480 CONTINUE
C
C FOR Dxx-TYPE
C
DO 520 J=ITP(4)+1,ITP(5)
is=ict(j)
DO 522 I=1,PTS
CHI(I,J)=DX(I,is)*DX(I,is)*DEXP(-EXX(J)*R2(I,is))
522 CONTINUE
520 CONTINUE
C
C FOR Dyy-TYPE
C
DO 540 J=ITP(5)+1,ITP(6)
is=ict(j)
DO 542 I=1,PTS
CHI(I,J)=DY(I,is)*DY(I,is)*DEXP(-EXX(J)*R2(I,is))
542 CONTINUE
540 CONTINUE
C
C FOR Dzz-TYPE
C
DO 560 J=ITP(6)+1,ITP(7)
is=ict(j)
DO 562 I=1,PTS
CHI(I,J)=DZ(I,is)*DZ(I,is)*DEXP(-EXX(J)*R2(I,is))
562 CONTINUE
560 CONTINUE
C
C FOR Dxy-TYPE
C
DO 580 J=ITP(7)+1,ITP(8)
is=ict(j)
DO 582 I=1,PTS
CHI(I,J)=DX(I,is)*DY(I,is)*DEXP(-EXX(J)*R2(I,is))
582 CONTINUE
580 CONTINUE
C
C FOR Dxz-TYPE
C
DO 620 J=ITP(8)+1,ITP(9)
is=ict(j)
DO 622 I=1,PTS
CHI(I,J)=DX(I,is)*DZ(I,is)*DEXP(-EXX(J)*R2(I,is))
622 CONTINUE
620 CONTINUE
C
C FOR Dyz-TYPE
C
DO 640 J=ITP(9)+1,ITP(10)
is=ict(j)
DO 642 I=1,PTS