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CCTRANS.FORT11
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CCTRANS.FORT11
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subroutine fentry(core,icore,maxcor)
C**********************************************************************
C* NOTICE OF PROGRAM MODIFICATION *
C**********************************************************************
C* By: Curtis Janssen Key: clj021889 *
C* DATE: 2/18/89 *
C* REASON: Put in run time core allocation. *
C**********************************************************************
c Moved to PSI distribution disk on 2/4/89 by clj.
C**********************************************************************
C* BY: RICHARD REMINGTON search: c5-22-88 *
C* DATE: MAY 22, 1988 *
C* REASON: DECREASE CORE TO RUN IN 7MB ON 9370 *
C**********************************************************************
IMPLICIT REAL*8 (A-H,O-Z)
REAL*8 CORE(maxcor)
c5-22-88 INTEGER ICORE(2500000),I30(200)
INTEGER ICORE(1),I30(200)
INTEGER WPADTI,SEC2I,SPACE,SPACE2
COMMON/BASIS/NBASIS,MTRI,NSYM
C COMMON/PAKQ/I1,I2,I3
clj021889 EQUIVALENCE (CORE,ICORE)
CALL NOUNFL
c5-22-88 MAXCOR=1250000
clj021889 MAXCOR= 700000
C
CALL TSTART(6)
C
WRITE(6,6000)
6000 FORMAT(//,47('-'),/,47('-'),/,
.' CCTRANS : INTEGRAL TRANSFORMATION FOR CC CODES',/,
.' WRITTEN BY ANDY SCHEINER ',/,47('-'),/,47('-'),//)
C
1 FORMAT (' ')
2 FORMAT ('************************************************')
121 FORMAT (' NOT ENOUGH CORE TO DO FINAL 2-ELECTRON HALF TRANSFORM')
C
INPUT=5
JOUT=6
KOUT=8
ITAP30=30
ITAP71=71
ITAP72=72
ITAP77=77
ITAP78=78
ITAP34=34
IBUFHF=4471
IFLAG=1
ISORT=1
JBUF=0
INTBUF=SEC2I(100)/INTOWP(1)
MAXBKT=120
C
CALL RFILE(ITAP30)
CALL RFILE(ITAP71)
CALL RFILE(ITAP72)
CALL RFILE(ITAP77)
CALL RFILE(ITAP78)
C WRITE (JOUT,*) ' RFILES'
CALL WREADW(ITAP30,I30,200,101,LWORD)
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ TAPE 30 CONSTANTS ***********'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 3 I=1,200
C WRITE (JOUT,*) I,I30(I)
C 3 CONTINUE
C
MPOINT=I30(2)
MCONST=I30(3)
MCALCS=I30(4)
NCALCS=I30(5)
NBF=I30(18)
C WRITE (JOUT,*) ' NBF=',NBF
NBFAO=I30(22)
C WRITE (JOUT,*) ' NBFAO=',NBFAO
NIRRED=I30(28)
NSYMHF=I30(41)
C WRITE (JOUT,*) ' NSYMHF=',NSYMHF
C WRITE (JOUT,*) ' MCALCS=',MCALCS
MXCOEF=I30(42)
C WRITE (JOUT,*) ' MXCOEF=',MXCOEF
NTRI=(NBF*(NBF+1))/2
NTRIAO=(NBFAO*(NBFAO+1))/2
C WRITE (JOUT,*) ' NTRIAO=',NTRIAO
MTRI=NTRIAO
C
IC=0
C
CALL ZERO(CORE,MAXCOR)
C
K1= 1
K2=K1+NBF*NBFAO
C WRITE (JOUT,*) ' K2=',K2
K3=WPADTI(K2+NBF)
C WRITE (JOUT,*) ' K3=',K3
KTPO=K3+NSYMHF
C WRITE (JOUT,*) ' KTPO=',KTPO
KTYP=KTPO+NBF
C WRITE (JOUT,*) ' KTYP=',KTYP
KFLOV=KTYP+NSYMHF
C WRITE (JOUT,*) ' KFLOV=',KFLOV
KORBSM=KFLOV+2*NIRRED
C WRITE (JOUT,*) ' KORBSM=',KORBSM
KNMSM=KORBSM+NBF
C WRITE (JOUT,*) ' KNMSM=',KNMSM
KIWRK=KNMSM+NIRRED
C WRITE (JOUT,*) ' KIWRK=',KIWRK
KKLPT=KIWRK+NIRRED
C WRITE (JOUT,*) ' KKLPT=',KKLPT
KIJPT=KKLPT+NTRI
C WRITE (JOUT,*) ' KIJPT=',KIJPT
KOFF1=KIJPT+NTRI
C WRITE (JOUT,*) ' KOFF1=',KOFF1
KOFF2=KOFF1+NTRI
C WRITE (JOUT,*) ' KOFF2=',KOFF2
K4=KOFF2+NTRI
C WRITE (JOUT,*) ' K4=',K4
K5=K4+MCALCS
C WRITE (JOUT,*) ' K5=',K5
K6=IADTWP(K5+NSYMHF)
C WRITE (JOUT,*) ' K6=',K6
K7 = K6 + MXCOEF
C WRITE (JOUT,*) ' K7=',K7
KTOP=K7+NBF*NBF-1
C WRITE (JOUT,*) ' KTOP=',KTOP
C
CALL READ30 (ITAP30,MPOINT,MCONST,MCALCS,NCALCS,NBF,NBFAO,NSYMHF,
. MXCOEF,CORE(K1),CORE(K2),ICORE(K3),ICORE(K4),CORE(K6)
. ,JOUT,ICORE(K5),NO,ICORE(KTPO),CORE(K7),ICORE(KTYP),
. NIRRED,ICORE(KFLOV),ICORE(KORBSM),NTRI,ICORE(KNMSM),
. ICORE(KIWRK),ICORE(KKLPT),ICORE(KIJPT),ICORE(KOFF1),
. ICORE(KOFF2))
NV=NBF-NO
C WRITE(*,*) ' NV = ',NV
C WRITE(JOUT,*)
C WRITE(JOUT,*) ' THE SCF EIGENVECTORS '
C WRITE(JOUT,*)
C CALL MATOUT (CORE(K1),NBFAO,NBF,NBFAO,NBF,JOUT)
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ EIGENVECTOR *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 4 I=1,196
C WRITE (JOUT,*) I,CORE(I)
C 4 CONTINUE
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ EIGENVALUES *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 5 I=197,210
C WRITE (JOUT,*) I,CORE(I)
C 5 CONTINUE
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ NLAMDA *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C WRITE (JOUT,*) ICORE (421)
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ ITEMP *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 6 I=422,521
C WRITE (JOUT,*) I,ICORE(I)
C 6 CONTINUE
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ XVEC *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 7 I=262,457
C WRITE (JOUT,*) I,CORE(I)
C 7 CONTINUE
C
J1=IADTWP(K4)
C WRITE (JOUT,*) ' J1=',J1
J2=J1+NTRIAO
C WRITE (JOUT,*) ' J2=',J2
J3=J2+NTRIAO
C WRITE (JOUT,*) ' J3=',J3
J4=J3+NTRIAO
C WRITE (JOUT,*) ' J4=',J4
J5=J4+NTRIAO
C WRITE (JOUT,*) ' J5=',J5
J6=WPADTI(J5)
C WRITE (JOUT,*) ' J6=',J6
JTOP=J5+IBUFHF-1
C WRITE (JOUT,*) ' JTOP=',JTOP
C
CALL READ34 (CORE(J1),CORE(J2),CORE(J3),CORE(J4),CORE(J5),ICORE(J6
. ),IBUFHF,ITAP34,JOUT)
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ H MATRIX *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 8 I=212,316
C WRITE (JOUT,*) I,CORE(I)
C 8 CONTINUE
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ S MATRIX *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 9 I=317,421
C WRITE (JOUT,*) I,CORE(I)
C 9 CONTINUE
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ T MATRIX *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 11 I=422,526
C WRITE (JOUT,*) I,CORE(I)
C 11 CONTINUE
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ V MATRIX *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 12 I=527,631
C WRITE (JOUT,*) I,CORE(I)
C 12 CONTINUE
CC WRITE (JOUT,1)
CC WRITE (JOUT,2)
CC WRITE (JOUT,*) ' ************ XVEC *************'
CC WRITE (JOUT,2)
CC WRITE (JOUT,1)
CC DO 7 I=262,457
CC WRITE (JOUT,*) I,CORE(I)
CC 7 CONTINUE
C
CA2/13LENINT=MAXCOR-IBUFHF-J2-3*NBFAO*NBFAO-(MAXBKT+1)/INTOWP(1)
LENINT=MAXCOR-INTBUF-J2-3*NBFAO*NBFAO-(MAXBKT+1)/INTOWP(1)
C WRITE (JOUT,*) ' LENINT=',LENINT
ITRI=LENINT/NTRIAO
C WRITE (JOUT,*) ' ITRI=',ITRI
C IF (ITRI.GE.NTRIAO*2) THEN
C WRITE(*,*)'DOING TRANSFORMATION IN CORE'
C L1=I2
C L2=L1+NTRIAO*NTRIAO
C L3=WPADTI(L2)
C LTOP=IADTWP(L3+IBUFHF)-1
C CALL ZERO(CORE(L1),MAXCOR-L1)
C WRITE(*,*) ' ZEROING OUT CORE BEFORE RDTWO '
C
C CALL RDTWO(CORE(L1),CORE(L2),ICORE(L3),IBUFHF,NTRIAO,ITAP34,JOUT)
C
C M1=L2
C IM1=WPADTI(M1)
C M2=M1+NTRIAO*NTRI
C M3=M2+NBFAO*NBFAO
C M4=M3+NBFAO*NBFAO
C MTOP=M4+NBFAO*NBFAO-1
C IF (MTOP.GT.MAXCOR) THEN
C WRITE(JOUT,*) ' MTOP EXCEEDS MAXCOR'
C END IF
C IFLAG=2
C
C WRITE (JOUT,*) ' NTRIAO*NTRI=',NTRIAO*NTRI
C CALL HTRANS(CORE(M2),CORE(M3),CORE(M4),CORE(L1),
C . CORE(M1),ICORE(IM1),
C . NTRIAO*NTRIAO,NTRIAO*NTRI,NBFAO,CORE(K1),NBFAO,NBF,
C . JOUT,NTRIAO,NTRI,IFLAG,ISORT,ITAP78,NTRIAO,1,1,
C . JBUF,1,ICORE(KORBSM),ICORE(KFLOV),NIRRED,ICORE(K3),
C . NSYMHF,ICORE(KKLPT),ICORE(KIJPT),NTRI,ICORE(KTPO),
C . ICORE(KOFF1),ICORE(KOFF2),NO)
C
C M5=L1
C IM5=WPADTI(M5)
C IF (MTOP.GT.MAXCOR) THEN
C WRITE(JOUT,*) ' MTOP EXCEEDS MAXCOR'
C END IF
C IFLAG=1
C
C WRITE (JOUT,*) ' NTRI*NTRI=',NTRI*NTRI
C CALL HTRANS(CORE(M2),CORE(M3),CORE(M4),CORE(M1),
C . CORE(M5),ICORE(IM5),NTRIAO
C . *NTRI,NTRI*NTRI,NBFAO,CORE(K1),NBFAO,NBF,JOUT,NTRI,
C . NTRI,IFLAG,ISORT,ITAP78,NTRI,1,1,JBUF,1,
C . ICORE(KORBSM),ICORE(KFLOV),NIRRED,ICORE(K3),NSYMHF,
C . ICORE(KKLPT),ICORE(KIJPT),NTRI,ICORE(KTPO),
C . ICORE(KOFF1),ICORE(KOFF2),NO)
C
C
C CALL WRINTS(ITAP71,CORE(M4),NTRI*NTRI,IAD)
C CALL SREW(ITAP71)
C CALL RCLOSE(ITAP71,3)
C CALL SREW(ITAP30)
C CALL RCLOSE(ITAP30,3)
C WRITE (JOUT,*) ' IAD=',IAD
C ELSE
ISORT=2
IF (ITRI.GT.NTRIAO) ITRI=NTRIAO
NBUCK=NTRIAO/ITRI
MODTRI=MOD(NTRIAO,ITRI)
IF (ITRI*NBUCK.NE.NTRIAO) NBUCK=NBUCK+1
C WRITE (JOUT,*) ' NBUCK=',NBUCK
IBKTSP=MAXCOR-IBUFHF-J2
. -(MAXBKT+1)/INTOWP(1)
C WRITE (JOUT,*) ' IBKTSP=',IBKTSP
LENGTH=IBKTSP/NBUCK
NIOBF=INTOWP(LENGTH)/SEC2I(1)
IF (NIOBF.GT.100) NIOBF=100
LENGTH=NIOBF*(SEC2I(1)/INTOWP(1))
C WRITE (JOUT,*) ' LENGTH=',LENGTH
SPACE=MAXCOR-LENGTH-3*NBFAO*NBFAO-J2
. -(MAXBKT+1)/INTOWP(1)
IF (NTRIAO*ITRI.GT.SPACE) THEN
LENGTH=LENGTH-(NTRIAO*ITRI-SPACE)
NIOBF=INTOWP(LENGTH)/SEC2I(1)
LENGTH=NIOBF*(SEC2I(1)/INTOWP(1))
C WRITE (JOUT,*) ' LENGTH=',LENGTH
SPACE=MAXCOR-LENGTH-3*NBFAO*NBFAO-J2
. -(MAXBKT+1)/INTOWP(1)
END IF
IF (SPACE.GT.NTRIAO*NTRIAO) SPACE=NTRIAO*NTRIAO
C WRITE (JOUT,*) ' SPACE=',SPACE
C
N1=J2
IN1=WPADTI(N1)
C WRITE (JOUT,*) ' N1=',N1
N2=IADTWP(IN1+MAXBKT)
C WRITE (JOUT,*) ' N2=',N2
IN2=WPADTI(N2)
C WRITE (JOUT,*) ' IN2=',IN2
N3=N2+NBUCK*LENGTH
C WRITE (JOUT,*) ' N3=',N3
IN3=WPADTI(N3)
C WRITE (JOUT,*) ' IN3=',IN3
NTOP=N3+IBUFHF-1
C WRITE (JOUT,*) ' NTOP=',NTOP
C WRITE (JOUT,*) ' ENTERING SORT 1'
CALL ZERO(CORE(N1),MAXCOR-N1)
CALL SORT(CORE(N2),ICORE(IN2),ICORE(IN3),CORE(N3),NBUCK*LENGTH,
. IBUFHF,NBUCK,JOUT,ITAP34,ITRI,ITAP77,ICORE(IN1),MAXBKT,NIOBF
. ,LENGTH,MAXVAL,IWRIT)
C WRITE (JOUT,*) ' EXITING SORT 1'
CALL RCLOSE(ITAP34,3)
C
N6=N2
C WRITE (JOUT,*) ' N6=',N6
N7=N6+SPACE
C WRITE (JOUT,*) ' N7=',N7
IN7=WPADTI(N7)
C WRITE (JOUT,*) ' IN7=',IN7
N8=N7+LENGTH
C WRITE (JOUT,*) ' N8=',N8
N9=N8+NBFAO*NBFAO
C WRITE (JOUT,*) ' N9=',N9
N10=N9+NBFAO*NBFAO
C WRITE (JOUT,*) ' N10=',N10
NTOP=N10+NBFAO*NBFAO-1
C WRITE (JOUT,*) ' NTOP=',NTOP
CALL ZERO(CORE(N6),MAXCOR-N6)
JBUF=0
DO 101 I=1,NBUCK
C WRITE (JOUT,*) ' ENTERING BCKCHN 1'
C WRITE (JOUT,*) ' NBUCK=',I
C WRITE (JOUT,*) ' LENGTH=',LENGTH
C WRITE (JOUT,*) ' SPACE=',SPACE
C WRITE (JOUT,*) ' MAXBKT=',MAXBKT
CALL BCKCHN(ICORE(IN1),I,ITAP77,CORE(N7),ICORE(IN7),LENGTH,
. MAXBKT,MAXVAL,CORE(N6),SPACE,NTRIAO,JOUT,ITRI)
NTRIMX=ITRI
IF ((I.EQ.NBUCK).AND.(MODTRI.NE.0)) NTRIMX=MODTRI
IFLAG=2
CALL HTRANS(CORE(N8),CORE(N9),CORE(N10),CORE(N6),
. CORE(N7),ICORE(IN7),
. SPACE,LENGTH,NBFAO,CORE(K1),NBFAO,NBF,JOUT,NTRIAO
. ,NTRI,IFLAG,ISORT,ITAP78,NTRIMX,I,ITRI,JBUF,
. NBUCK,ICORE(KORBSM),ICORE(KFLOV),NIRRED,ICORE(K3),
. NSYMHF,ICORE(KKLPT),ICORE(KIJPT),NTRI,ICORE(KTPO),
. ICORE(KOFF1),ICORE(KOFF2),NO)
CALL ZERO(CORE(N6),MAXCOR-N6)
101 CONTINUE
CALL RCLOSE(ITAP77,4)
CALL RFILE(ITAP77)
CALL ZERO(CORE(J2),MAXCOR-J2)
NBUCK=NTRI/ITRI
MODTRI=MOD(NTRI,ITRI)
IF (ITRI*NBUCK.NE.NTRI) NBUCK=NBUCK+1
IBKTSP=MAXCOR-LENGTH-J2
. -(MAXBKT+1)/INTOWP(1)
C WRITE (JOUT,*) ' IBKTSP=',IBKTSP
LEN2=IBKTSP/NBUCK
NIOBF=INTOWP(LEN2)/SEC2I(1)
IF (NIOBF.GT.100) NIOBF=100
LEN2=NIOBF*(SEC2I(1)/INTOWP(1))
C WRITE (JOUT,*) ' ******* BEFORE SORT2 *******'
C WRITE (JOUT,*) ' LEN2=',LEN2
C WRITE (JOUT,*) ' LENGTH=',LENGTH
C WRITE (JOUT,*) ' NBUCK=',NBUCK
SPACE2=MAXCOR-LEN2-3*NBF*NBFAO-J2
. -(MAXBKT+1)/INTOWP(1)
IF (NTRIAO*ITRI.GT.SPACE2) THEN
LEN2=LEN2-(NTRIAO*ITRI-SPACE2)
NIOBF=INTOWP(LEN2)/SEC2I(1)
LEN2=NIOBF*(SEC2I(1)/INTOWP(1))
WRITE (JOUT,*) ' LEN2=',LEN2
SPACE2=MAXCOR-LEN2-3*NBF*NBFAO-J2
. -(MAXBKT+1)/INTOWP(1)
END IF
IF (SPACE2.GT.NTRI*NTRIAO) SPACE2=NTRI*NTRIAO
IF (INTBUF.GT.LEN2) THEN
WRITE (JOUT,121)
CALL MABORT
STOP
END IF
C
C WRITE (JOUT,*) ' K1=',K1
N1=J2
C WRITE (JOUT,*) ' N1=',N1
IN1=WPADTI(N1)
C WRITE (JOUT,*) ' IN1=',IN1
N2=IADTWP(IN1+MAXBKT)
C WRITE (JOUT,*) ' N2=',N2
IN2=WPADTI(N2)
C WRITE (JOUT,*) ' IN2=',IN2
N3=N2+LEN2*NBUCK
C WRITE (JOUT,*) ' N3=',N3
IN3=WPADTI(N3)
C WRITE (JOUT,*) ' IN3=',IN3
NTOP=N3+LENGTH-1
C WRITE (JOUT,*) ' NTOP=',NTOP
CALL ZERO(CORE(N1),MAXCOR-N1)
CALL SORT2(ITAP77,ITAP78,CORE(N3),ICORE(IN3),LENGTH,CORE(N2),
. ICORE(IN2),NBUCK*LEN2,ITRI,ICORE(IN1),MAXBKT,
. JOUT,NBUCK,NIOBF,LEN2,JBUF,MAXVAL)
C
CALL RCLOSE(ITAP78,4)
CALL RFILE(ITAP78)
N6=N2
C WRITE (JOUT,*) ' N6=',N6
N7=N6+SPACE2
C WRITE (JOUT,*) ' N7=',N7
IN7=WPADTI(N7)
C WRITE (JOUT,*) ' IN7=',IN7
N8=N7+LEN2
C WRITE (JOUT,*) ' N8=',N8
N9=N8+NBFAO*NBFAO
C WRITE (JOUT,*) ' N9=',N9
N10=N9+NBFAO*NBFAO
C WRITE (JOUT,*) ' N10=',N10
NTOP=N10+NBFAO*NBFAO-1
C WRITE (JOUT,*) ' SECOND NTOP=',NTOP
CALL ZERO(CORE(N6),MAXCOR-N6)
JBUF=0
DO 111 I=1,NBUCK
C WRITE (JOUT,*) ' LEN2=',LENGTH
C WRITE (JOUT,*) ' SPACE2=',SPACE2
C WRITE (JOUT,*) ' MAXBKT=',MAXBKT
CALL BCKCHN(ICORE(IN1),I,ITAP77,CORE(N7),ICORE(IN7),LEN2,
. MAXBKT,MAXVAL,CORE(N6),SPACE2,NTRIAO,JOUT,ITRI)
NTRIMX=ITRI
IF ((I.EQ.NBUCK).AND.(MODTRI.NE.0)) NTRIMX=MODTRI
IFLAG=1
CALL SETMBF(N8,N7+INTBUF)
CALL SETMBF(N9,N8+NBFAO*NBFAO)
CALL SETMBF(N10,N9+NBFAO*NBFAO)
CALL SETMBF(NTOP,N10+NBFAO*NBFAO)
C WRITE(*,*) ' THIRD NTOP = ',NTOP
CALL HTRANS(CORE(N8),CORE(N9),CORE(N10),CORE(N6),
. CORE(N7),ICORE(IN7),
. SPACE2,INTBUF,NBFAO,CORE(K1),NBFAO,NBF,JOUT,NTRI
. ,NTRI,IFLAG,ISORT,ITAP78,NTRIMX,I,ITRI,JBUF,
. NBUCK,ICORE(KORBSM),ICORE(KFLOV),NIRRED,ICORE(K3),
. NSYMHF,ICORE(KKLPT),ICORE(KIJPT),NTRI,ICORE(KTPO),
. ICORE(KOFF1),ICORE(KOFF2),NO)
CALL ZERO(CORE(N6),MAXCOR-N6)
111 CONTINUE
CALL RCLOSE(ITAP77,4)
C END IF
I1=J2
C WRITE (JOUT,*) ' I1=',I1
II1=WPADTI(I1)
C WRITE (JOUT,*) ' II1=',II1
I2=I1+INTBUF
C WRITE (JOUT,*) ' I2=',I2
I3=I2+NBFAO*NBFAO
C WRITE (JOUT,*) ' I3=',I3
I4=I3+NBFAO*NBFAO
C WRITE (JOUT,*) ' I4=',I4
ITOP=I4+NBFAO*NBFAO-1
C WRITE (JOUT,*) ' ITOP=',ITOP
C
CALL ZERO(CORE(I1),MAXCOR-I1)
C WRITE (JOUT,*) ' ENTERING HTRANS'
ISORT=1
IFLAG=1
CALL HTRANS(CORE(I2),CORE(I3),CORE(I4),CORE(J1),
. CORE(I1),ICORE(II1),NTRIAO
. *1,INTBUF,NBFAO,CORE(K1),NBFAO,NBF,JOUT,1,1,IFLAG,
. ISORT,ITAP78,1,1,1,JBUF,1,ICORE(KORBSM),ICORE(KFLOV),
. NIRRED,ICORE(K3),NSYMHF,ICORE(KKLPT),ICORE(KIJPT),NTRI,
. ICORE(KTPO),ICORE(KOFF1),ICORE(KOFF2),NO)
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*) ' ************ TINTS *************'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C CALL PRINT(CORE(I1),NTRI,NBF,JOUT)
C DO 13 I=317,421
C WRITE (JOUT,*) I,CORE(I)
C 13 CONTINUE
C
C CALL WRINTS(ITAP71,CORE(I1),NTRI,IAD)
C WRITE (JOUT,*) ' IAD=',IAD
C CALL REINTS(ITAP71,CORE(ITOP),NTRI,JOUT,IAD)
C
CALL RCLOSE(ITAP30,3)
CALL RCLOSE(ITAP78,3)
C WRITE (JOUT,*) ' CALLED RCLOSE TAPE 78'
CALL TSTOP(6)
C
END
C ********************
C -------------------------****** HTRANS ******------------------------
C ********************
C
SUBROUTINE HTRANS(X,XTP,X1,RINTS,TINTS,ITINTS,NDIM,LDIM,XDIM,
. EIV,NBFAO,NBF,JOUT,NTRI1,NTRI2,IFLAG,ISORT,
. ITAP78,NTRIMX,IBKT,ITRI,JBUF,NBKT,ORBSYM,FLOV,
. NIRRED,NLAMDA,NSYMHF,KLPNT,IJPNT,NTRI,PTOCC,
. IOFF1,IOFF2,NO)
C
C THIS SUBROUTINE PERFORMS A HALF TRANSFORMATION OF ATOMIC (SYMMETRY)
C ORBITALS TO MOLECULAR ORBITALS. RINTS IS THE REAL*8 ARRAY CONTAINING
C THE INTEGRALS TO BE TRANSFORMED, TINTS IS THE REAL*8 ARRAY CONTAINING
C THE TRANSFORMED INTS, X & XTP ARE BUFFER ARRAYS, AND NDIM & LDIM ARE
C THE DIMENSIONS OF THE INTEGRAL ARRAYS.
C
IMPLICIT REAL*8 (A-H,O-Z)
INTEGER XDIM,FK,FL,FMU,FNU,FI,FJ,FFJ
REAL*8 RINTS(NDIM),TINTS(LDIM),XTP(XDIM,XDIM),X1(XDIM,XDIM),
. X(XDIM,XDIM),EIV(NBFAO,NBF)
INTEGER ITINTS(2*LDIM),ORBSYM(NBF),FLOV(NIRRED,2),NLAMDA(NSYMHF),
. KLPNT(NTRI),IJPNT(NTRI),PTOCC(NBF),IOFF1(NTRI),
. IOFF2(NTRI)
COMMON/PAKQ/I1,I2,I3
COMMON/SIGNS/IOFF(256),IPRNT
DATA ITEMP /255/
1 FORMAT (' ')
2 FORMAT ('************************************************')
29 FORMAT (2I3,F20.12)
39 FORMAT (4I3,F20.12)
KOUT=8
R0=1.0D-15
C WRITE(JOUT,*)
C WRITE(JOUT,*) ' THE SCF EIGENVECTORS IN HTRANS '
C WRITE(JOUT,*)
C CALL MATOUT (EIV,NBFAO,NBF,NBFAO,NBF,JOUT)
C WRITE (JOUT,*) ' LDIM=',LDIM
C WRITE (JOUT,7) ISORT
C WRITE (JOUT,17) IFLAG
CALL ZERO(TINTS,LDIM)
C WRITE (JOUT,7) ISORT
C WRITE (JOUT,17) IFLAG
7 FORMAT (' ISORT=',I2)
17 FORMAT (' IFLAG=',I2)
18 FORMAT (' ITINTS(',I4,')=',I8,'(',I3,',',I3,') TINTS(',I4,')=',
# E20.10)
19 FORMAT (2I5,F20.12)
72 FORMAT (F20.12)
C WRITE (JOUT,*) ' LDIM=',LDIM
INTLEN=(INTOWP(LDIM)-2)/INTOWP(1)
MAXINT=INTOWP(INTLEN)/(1+INTOWP(1))
C WRITE (JOUT,*) ' MAXINT=',MAXINT
CTJL IVOFF=(MAXINT+2)/INTOWP(1)
IVOFF=(MAXINT+3)/INTOWP(1)
ICNTR=1
C WRITE (JOUT,*) ' ICNTR=',ICNTR
ITRUF=ITRI*(IBKT-1)+1
FI=IOFF1(ITRUF)
FJ=IOFF2(ITRUF)
ITRUL=ITRUF+NTRIMX-1
LI=IOFF1(ITRUL)
LJ=IOFF2(ITRUL)
C INBF=NBFAO
C IF (IFLAG.EQ.1) INBF=NBF
JTRI=0
C WRITE (JOUT,*) ' FI,LI',FI,LI
DO 10 I=FI,LI
ISYM=ORBSYM(I)
FFJ=1
LLJ=I
IF (I.EQ.FI) FFJ=FJ
IF (I.EQ.LI) LLJ=LJ
C WRITE (JOUT,*) ' FFJ,LLJ',FFJ,LLJ
DO 10 J=FFJ,LLJ
JTRI=JTRI+1
C WRITE (JOUT,*) ' I,J,JTRI',I,J,JTRI
C IF (JTRI.GT.NTRIMX) GOTO 500
JSYM=ORBSYM(J)
IJSYM=IEOR(ISYM,JSYM)
INDR=NTRI1*(JTRI-1)+1
C WRITE (JOUT,*) ' JTRI=',JTRI
CALL SQUR(RINTS(INDR),X,XDIM)
C WRITE (JOUT,*) ' SQUARED RINTS INTO X'
CALL ZERO(XTP,XDIM*XDIM)
C WRITE (JOUT,*) ' ZEROED XTP'
CALL ZERO(X1,XDIM*XDIM)
C WRITE (JOUT,*) ' ZEROED X1'
C IF (JTRI.EQ.1) THEN
C WRITE (JOUT,*) ' ****************** X ****************'
C CALL MATOUT(X,XDIM,XDIM,XDIM,XDIM,JOUT)
C WRITE (JOUT,*) ' ****************** XTP ****************'
C CALL MATOUT(XTP,XDIM,XDIM,XDIM,XDIM,JOUT)
C WRITE (JOUT,*) ' ****************** EIV ****************'
C CALL MATOUT(EIV,NBFAO,NBF,NBFAO,NBF,JOUT)
C END IF
C WRITE (JOUT,*) ' NIRRED=',NIRRED
DO 13 KIRRED=1,NIRRED
C WRITE (JOUT,*) ' KIRRED=',KIRRED
KSYM=KIRRED-1
FK=FLOV(KSYM+1,1)
C WRITE (JOUT,*) ' FK=',FK
LK=FLOV(KSYM+1,2)
C WRITE (JOUT,*) ' LK=',LK
NUMK=LK-FK+1
C WRITE (JOUT,*) ' NUMK=',NUMK
NUMMU=NUMK
FMU=FK
C WRITE (JOUT,*) ' FMU=',FMU
LMU=LK
C WRITE (JOUT,*) ' LMU=',LMU
LSYM=IEOR(KSYM,IJSYM)
LIRRED=LSYM+1
C WRITE (JOUT,*) ' LIRRED=',LIRRED
FL=FLOV(LSYM+1,1)
C WRITE (JOUT,*) ' FL=',FL
LL=FLOV(LSYM+1,2)
C WRITE (JOUT,*) ' LL=',LL
NUML=LL-FL+1
C WRITE (JOUT,*) ' NUML=',NUML
NUMNU=NUML
FNU=FL
C WRITE (JOUT,*) ' FNU=',FNU
LNU=LL
C WRITE (JOUT,*) ' LNU=',LNU
IF (FK.EQ.0.OR.FL.EQ.0) GOTO 13
CALL ZERO(XTP,XDIM*XDIM)
CALL MXMB(EIV(FMU,FK),NBFAO,1,X(FMU,FNU),1,
. XDIM,XTP(FK,FNU),1,XDIM,NUMK,NUMMU,NUMNU)
C WRITE (JOUT,*) ' MATRIX MULTIPLIED EIV * X'
C IF (JTRI.EQ.1) THEN
C WRITE (JOUT,*) ' ****************** XTP ****************'
C CALL MATOUT(XTP,XDIM,XDIM,XDIM,XDIM,JOUT)
C END IF
CALL MXMB(XTP(FK,FNU),1,XDIM,EIV(FNU,FL),1,NBFAO,
. X1(FK,FL),1,XDIM,NUMK,NUMNU,NUML)
C WRITE (JOUT,*) ' MATRIX MULTIPLIED XTP * EIV'
C IF (JTRI.EQ.1) THEN
C WRITE (JOUT,*) ' ****************** X1 ****************'
C CALL MATOUT(X1,XDIM,XDIM,XDIM,XDIM,JOUT)
C END IF
13 CONTINUE
C IF (JTRI.EQ.1) CALL MATOUT(X1,XDIM,XDIM,XDIM,XDIM,JOUT)
KL=0
C WRITE (JOUT,*) ' BEFORE WRITING INTS'
IF (ISORT.EQ.1) THEN
IF (IFLAG.EQ.2) THEN
DO 20 K=1,NBF
DO 30 L=1,K
KL=KL+1
INDT2=NTRI2*(KL-1)+JTRI
TINTS(INDT2)=X1(K,L)
30 CONTINUE
20 CONTINUE
ELSE
C WRITE (JOUT,*) 'IJ=',JTRI
DO 40 K=1,NBF
DO 50 L=1,K
KL=KL+1
IF (DABS(X1(K,L)).GT.RO) THEN
IF (ICNTR.GT.MAXINT) THEN
CALL WRINTS(ITAP78,TINTS,LDIM,ISCTR)
JBUF=JBUF+1
CALL ZERO (TINTS,LDIM)
ICNTR=1
C WRITE (JOUT,*) ' ICNTR=',ICNTR
END IF
KCC=PTOCC(K)
LCC=PTOCC(L)
ITMPX=MAX0(KCC,LCC)
ITMPN=MIN0(KCC,LCC)
KCC=ITMPX
LCC=ITMPN
LBL=IOR(LCC,ISHFT(KCC,8))
C INDT1=NTRI2*(JTRI-1)+KL
ITINTS(1)=0
ITINTS(2)=ICNTR
ITINTS(ICNTR+2)=LBL
TINTS(IVOFF+ICNTR)=X1(K,L)
ICNTR=ICNTR+1
C WRITE (JOUT,*) ' ICNTR=',ICNTR
END IF
50 CONTINUE
40 CONTINUE
ITINTS(1)=-1
CALL WRINTS(ITAP78,TINTS,LDIM,ISCTR)
C CALL PRINT(TINTS(INDR),NTRI2,NBF,JOUT)
END IF
ELSE
IF (IFLAG.EQ.2) THEN
C ILOOP=1
DO 22 K=1,NBF
DO 32 L=1,K
KL=KL+1
IF (DABS(X1(K,L)).GT.R0) THEN
IF (ICNTR.GT.MAXINT) THEN
CALL RGETSA(ITAP78,IAD)
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*)' ****** TAPE78 DUMP ******'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C IADHLD=IAD
C WRITE(JOUT,*) ' IAD=',IAD
CALL WRINTS (ITAP78,TINTS,LDIM,ISECTR)
JBUF=JBUF+1
CALL ZERO (TINTS,LDIM)
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*)' ****** TINTS DUMP ******'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C CALL RSETSA(ITAP78,IADHLD)
C WRITE (JOUT,*) ' IADHLD=',IADHLD
C CALL SREAD(ITAP78,TINTS,INTOWP(LDIM))
C DO 53 JQ=1,MAXINT
C I3=ITINTS(JQ)
C CALL UNPAK
C QINT=TINTS(JQ+IVOFF)
C WRITE (JOUT,18) JQ,I3,I1,I2,JQ+IVOFF,QINT
C 53 CONTINUE
ICNTR=1
C WRITE (JOUT,*) ' ICNTR=',ICNTR
C ILOOP=ILOOP+1
END IF
I1=KL
I2=JTRI+ITRI*(IBKT-1)
CALL PAK
ITINTS(1)=0
ITINTS(2)=ICNTR
ITINTS(ICNTR+2)=I3
TINTS(IVOFF+ICNTR)=X1(K,L)
ICNTR=ICNTR+1
C WRITE (JOUT,*) ' ICNTR=',ICNTR
C WRITE (JOUT,18) ICNTR,ITINTS(ICNTR+2),I1,I2,IVOFF+ICNTR,
C . TINTS(IVOFF+ICNTR)
END IF
32 CONTINUE
22 CONTINUE
ELSE
C WRITE (JOUT,*) ' BEFORE 42'
DO 42 K=1,NBF
DO 52 L=1,K
C WRITE (JOUT,*) ' K,L=',K,L
KL=KL+1
IF (DABS(X1(K,L)).GT.R0) THEN
IF (ICNTR.GT.MAXINT) THEN
C CALL RGETSA(ITAP78,IAD)
C WRITE (JOUT,*) ' IAD=',IAD
C WRITE (JOUT,1)
C WRITE (JOUT,2)
C WRITE (JOUT,*)' ****** TINTS DUMP ******'
C WRITE (JOUT,2)
C WRITE (JOUT,1)
C DO 63 JQ=1,MAXINT
C I3=ITINTS(JQ+2)
C CALL UNPAK
C PINT=TINTS(JQ+IVOFF)
C WRITE (JOUT,18) JQ,I3,I1,I2,JQ+IVOFF,PINT
C 63 CONTINUE
CALL WRINTS (ITAP78,TINTS,LDIM,ISECTR)
JBUF=JBUF+1
CALL ZERO (TINTS,LDIM)
ICNTR=1
C WRITE (JOUT,*) ' ICNTR=',ICNTR
END IF
I1=KL
I2=JTRI+ITRI*(IBKT-1)
IF (I1.GE.I2) THEN
ICC=PTOCC(I)
JCC=PTOCC(J)
KCC=PTOCC(K)
LCC=PTOCC(L)
ITMPX=MAX0(ICC,JCC)
ITMPN=MIN0(ICC,JCC)
ICC=ITMPX
JCC=ITMPN
ITMPX=MAX0(KCC,LCC)
ITMPN=MIN0(KCC,LCC)
KCC=ITMPX
LCC=ITMPN
IJCC=IOFF(ICC)+JCC
KLCC=IOFF(KCC)+LCC
ITMPX=MAX0(IJCC,KLCC)
ITMPN=MIN0(IJCC,KLCC)
IJCC=ITMPX
KLCC=ITMPN
ICC=IOFF1(IJCC)
JCC=IOFF2(IJCC)
KCC=IOFF1(KLCC)
LCC=IOFF2(KLCC)
IJKL=IOR(JCC,ISHFT(ICC,8))
IJKL=IOR(KCC,ISHFT(IJKL,8))
IJKL=IOR(LCC,ISHFT(IJKL,8))
C CALL PAK
ITINTS(1)=0
ITINTS(2)=ICNTR
ITINTS(ICNTR+2)=IJKL
TINTS(IVOFF+ICNTR)=X1(K,L)
C IF (KCC.GT.NO.AND.JCC.LE.NO.AND.LCC.LE.NO)
C . WRITE (JOUT,39) ICC,JCC,KCC,LCC,TINTS(IVOFF+ICNTR)
C WRITE (JOUT,29) I1,I2,TINTS(IVOFF+ICNTR)
ICNTR=ICNTR+1
C WRITE (JOUT,*) ' ICNTR=',ICNTR
END IF
END IF
52 CONTINUE
42 CONTINUE
END IF
END IF
10 CONTINUE
500 IF (ISORT.EQ.2) THEN
IF ((IBKT.EQ.NBKT).AND.(IFLAG.EQ.1)) ITINTS(1)=-1
CALL WRINTS (ITAP78,TINTS,LDIM,ISCTR)
C WRITE (JOUT,*) ' ICNTR=',ITINTS(2)
JBUF=JBUF+1
C IF ((IBKT.EQ.NBKT).AND.(IFLAG.EQ.1)) THEN
C CALL SREW(ITAP78)
C DO 33 IQ=1,JBUF
clj030489 WRITE (JOUT,*) ' JBUF=',IQ
C CALL ZERO(TINTS,LDIM)
C CALL SREAD(ITAP78,TINTS,INTOWP(LDIM))
C WRITE (JOUT,*) ' IFLG=',ITINTS(1)
C CALL SETMBF(MBUF,ITINTS(2))
C DO 43 JQ=1,MBUF
C IJKL=ITINTS(JQ+2)
C I=ISHFT(IJKL,-24)
C J=IAND(ITEMP,ISHFT(IJKL,-16))
C K=IAND(ITEMP,ISHFT(IJKL,-8))
C L=IAND(ITEMP,IJKL)
C QINT=TINTS(IVOFF+JQ)
C WRITE (JOUT,*) I,J,K,L,QINT
C 43 CONTINUE
C 33 CONTINUE
C END IF
END IF
RETURN
END
C
C ********************
C----------------------------****** WRINTS ******--------------------
C ********************
C
SUBROUTINE WRINTS (IDISK,MOINTS,LENINT,IAD)
IMPLICIT REAL*8 (A-H,O-Z)
REAL*8 MOINTS(LENINT)
CALL RGETSA(IDISK,IAD)
CALL SWRIT (IDISK,MOINTS,INTOWP(LENINT))
RETURN
END
C
C ********************
C----------------------------****** REINTS ******--------------------
C ********************
C
SUBROUTINE REINTS (IDISK,MOINTS,LENINT,IDIM,JOUT,IAD)
IMPLICIT REAL*8 (A-H,O-Z)
REAL*8 MOINTS(LENINT)
CALL RSETSA(IDISK,IAD)
CALL SREAD (IDISK,MOINTS,INTOWP(LENINT))
CALL MATOUT(MOINTS,IDIM,IDIM,IDIM,IDIM,JOUT)
RETURN
END
C
C ********************
C----------------------------****** SQUR ******-----------------------
C ********************
C
SUBROUTINE SQUR(T,SQ,N)
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION SQ(2),T(2)
IJ=0
II=0
DO 20 I=1,N
JJ=0
DO 10 J=1,I
IJ=IJ+1
SQ(II+J)=T(IJ)
SQ(JJ+I)=T(IJ)
10 JJ=JJ+N
20 II=II+N
RETURN
END
C
C **********************
C-------------------------****** READ34 ******-----------------------
C **********************
C
SUBROUTINE READ34(H,S,T,V,STVI,LBLI,IBUFHF,ITAP34,JOUT)
IMPLICIT REAL*8 (A-H,O-Z)
CHARACTER*4 BLABEL(20)
INTEGER ND(10),MNL(142),MS(142),MTYPE(2,20),ITYP(20)
COMMON/BASIS/NBASIS,MTRI,NSYM
COMMON/SIGNS/IOFF(256),IPRNT
COMMON/SYMMS/IDEG(10),NDEG(10),LSYM(10)
DIMENSION S(MTRI),H(MTRI),T(MTRI),V(MTRI)
DIMENSION LBLI(IBUFHF*2),STVI(IBUFHF)
C
IPRNT=0
C
IOFF(1)=0
DO 101 I=1,255
101 IOFF(I+1)=IOFF(I)+I
C
C READ IN INTEGRAL INFORMATION FROM 34 FILE
CALL RFILE(ITAP34)
CALL WREADW(ITAP34,NKIND,1,1,IEND)
C WRITE (JOUT,*) ' NKIND=',NKIND
CALL WREADW(ITAP34,ICLOS,1,IEND,IEND)
C WRITE (JOUT,*) ' ICLOS=',ICLOS
CALL WREADW(ITAP34,BLABEL,20,IEND,IEND)
C WRITE (JOUT,*) ' BLABEL=',BLABEL
CALL WREADW(ITAP34,ENUC,2,IEND,IEND)
C WRITE (JOUT,*) ' ENUC=',ENUC
CALL WREADW(ITAP34,NST,1,IEND,IEND)
C WRITE (JOUT,*) ' NST=',NST
CALL WREADW(ITAP34,ND,NST,IEND,IEND)
C WRITE (JOUT,*) ' ND=',ND
CALL WREADW(ITAP34,ITYP,NST,IEND,IEND)
C WRITE (JOUT,*) ' ITYP=',ITYP
CALL WREADW(ITAP34,NDEG,NST,IEND,IEND)
C WRITE (JOUT,*) ' NDEG=',NDEG
CALL WREADW(ITAP34,NS,1,IEND,IEND)
C WRITE (JOUT,*) ' NS=',NS
CALL WREADW(ITAP34,MTYPE,2*NS,IEND,IEND)
C WRITE (JOUT,*) ' MTYPE=',MTYPE
CALL WREADW(ITAP34,LAPU,1,IEND,IEND)
C WRITE (JOUT,*) ' LAPU=',LAPU
CALL WREADW(ITAP34,MS,LAPU,IEND,IEND)
C WRITE (JOUT,*) ' MS=',MS
CALL WREADW(ITAP34,MNL,LAPU,IEND,IPARA)
ITOT=25+INTOWP(1)+2*NS+3*NST+2*LAPU
ISADR=I2SEC(ITOT)+1
CALL RSETSA(ITAP34,ISADR)
CALL RGETSA(ITAP34,IJUNK)
C WRITE(*,*) ' TAPE 34 POSITIONED AT SECTOR ',IJUNK
C
NSYM=0
NBASIS=0
DO 102 I=1,NST
IF(NDEG(I).GT.0) NSYM=NSYM+1
NBASIS=NBASIS+NDEG(I)
102 CONTINUE
IDEG(1)=0
LSYM(1)=0
IF(NSYM.EQ.1) GO TO 203
II=0
DO 103 I=2,NST
IF(NDEG(I).LE.0) GO TO 202
201 II=II+1
NN=NDEG(II)
IF(NN.EQ.0) GO TO 201
IDEG(I)=IDEG(I-1)+NN
LSYM(I)=LSYM(I-1)+IOFF(NN+1)
GO TO 103
202 LSYM(I)=LSYM(I-1)
IDEG(I)=IDEG(I-1)
103 CONTINUE
203 CONTINUE
C WRITE(*,*) ' NSYM,IBUFHF,MTRI',NSYM,IBUFHF,MTRI
C WRITE(*,*) ' IDEG = ',IDEG
C
C CREATE SO INTEGRAL FILES
C WRITE(3,21)
C 21 FORMAT(//,2X,' NOW YOU ARE IN RDONE'/)
C IBUFHF=4471
CALL RDONE(S,H,T,V,LBLI,STVI,IBUFHF,ITAP34,JOUT)
C
RETURN
END
C
C *********************
C-------------------------****** RDONE ******-----------------------
C *********************
C
SUBROUTINE RDONE(S,H,T,V,LBLI,STVI,INBUFS,ITAP34,JOUT)
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION S(MTRI),H(MTRI),T(MTRI),V(MTRI)
DIMENSION LBLI(INBUFS*2),STVI(INBUFS)