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BCCSDT.UNIXFORT
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BCCSDT.UNIXFORT
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subroutine fentry(cc,ic,imxcor)
C
C ***********************************************
C * THE CLOSED-SHELL COUPLED CLUSTER SD PROGRAM *
C * WRITTEN BY GUSTAVO E. SCUSERIA *
C * LAST UPDATE OCTOBER 26 , 1987 BY GES *
C ***********************************************
C
C *---------------------------------------------------------------*
C | THIS VERSION WORKS WITH CCTRANS AND CCSORT. |
C | ALL 2E INTS IN CORE , ONE GROUP EACH TIME, SYMMETRY PACKED, |
C | READ FROM FILE 60'S. |
C | T2 IS SYMMETRY PACKED. |
C | DIIS EITHER IN CORE OR IN DISK. |
C | ALL LOOPS IN COUPLED CLUSTER ARE SYMMETRY ADAPTED. |
C | OPTIONS FOR 'CCSD', 'CCD ', 'LCCD' AND 'MP2 ' ARE INCLUDED. |
C | 'LCSD', 'VAR2' ARE ALSO INCLUDED. |
C *---------------------------------------------------------------*
C
C***********************************************************************
C NOTICE OF PROGRAM MODIFICATIONS *
C BY: GUSTAVO E. SCUSERIA *
C *
C DATE: DEC 1 , 1986 *
C REASON: CHANGE INTBUF FROM 40 TO 100 SECTORS. *
C INCLUDE PRINTING OF CLUSTER COEFFICIENTS IN FILE7. *
C *
C DATE: MAY 18, 1987 *
C REASON: INCLUDE NON-SCF TERMS. *
C *
C DATE: MAY-JUNE 1987 *
C REASON: INCLUDE CC MO OPTIMIZATION (ONLY C1 SYMMETRY). *
C FOCK MATRIX IS WRITTEN TO FILE 86 (ITAP68) FOR CP-CCSD. *
C S AND H ARE READ FROM FILE67 (WRITTEN BY CCTRANS). *
C EIGENVECTOR IS READ FROM FILE30 (AND UPDATED IN MONGO). *
C MONGO INPUT IS NEEDED. (SEE MONGO AND ZDIIS). *
C *
C DATE: JUNE 23, 1987 *
C REASON: INCLUDE POINT SYMMETRY GROUP D2. *
C *
C DATE: AUGUST 14, 1987 *
C REASON: INCLUDE OUT OF CORE DIIS SUBROUTINE (DIISD). *
C *
C DATE: AUGUST 18, 1987 *
C REASON: GET RID OF B INTEGRALS (VV,VV) *
C *
C DATE: OCTOBER 14, 1987 *
C REASON: INCLUDE CCSDT-1 OPTION. *
C *
C DATE: OCTOBER 22, 1987 *
C REASON: CORS AND VIRS FOR CCSDT-1. *
C *
C DATE: OCTOBER 26, 1987 *
C REASON: CHANGE CONVERGENCE CRITERIUM. *
C *
C DATE: DECEMBER 3, 1987 *
C REASON: INCLUDE OPTION FOR SORT/NO SORT OF T3 AMPLITUDES. *
C *
C DATE: FEBRUARY 4, 1988 *
C REASON: INCLUDE LINEARIZED CCSD ('LCSD') AND QUADRATIC VARIATIONAL *
C CCSD ('VAR2') OPTIONS FOR THE ENERGY. *
C *
C DATE: MARCH 3, 1988 *
C REASON: REARRANGE READ AND WRITE OF FILE69 FOR RESTART OPTION. *
C REASON: RCLOSE/4 FILE81 AFTER ADDING CCSDT1 CORRECTIONS TO T2. *
C REASON: INCLUDE QUADRATIC ENERGY VARIATIONAL *
C UNITARY FORMULA FROM T1 AND T2 EQS. *
C *
C DATE: MARCH 31, 1988 *
C REASON: INCLUDE MONGO OPTION (FLAG=2) FOR WEIRD MOS CALCS. *
C FILE68 IS CREATED AD-HOC (IDIMZ=NO*NV) AND FOCK WRITE TO IT*
C***********************************************************************
C
C FILE DICTIONARY:
C
C FILE30
C FILE60 = A INTS, (OO,OO)
C FILE61 = B INTS, (VV,VV)
C FILE62 = C INTS, (OO,VV)
C FILE63 = D INTS, (OV,OV)
C FILE64 = E INTS, (OO,OV)
C FILE65 = F INTS, (VV,VO)
C FILE66 = F INTS, (VO,VV)
C FILE67 = S AND H INTS
C FILE69 = T1,T2 AND ENERGIES
C FILE81 = T3 AMPLITUDES (IFF CCSDT1 OPTION)
C FILE86 = GENERALIZED FOCK OPERATOR (IFF MONGO INPUT)
C FILE97 = SCRATCH FILE TO SORT T3 AMPLITUDES (IFF CCSDT1 OPTION)
C FILE98 = DIIS SCRATCH FILE
C FILE99 = DIIS SCRATCH FILE
C
IMPLICIT INTEGER (A-Z)
clj REAL*8 TIMLIM,CC,AZERO,ONE,II,HALF,ENUC,ESCF,ECORR,ETOT
REAL*8 TIMLIM,CC,AZERO,ONE, HALF,ENUC,ESCF,ECORR,ETOT
REAL*4 EECPU,EETIME,EETCPU
CHARACTER*32 DATTIM
CHARACTER* 4 LABEL(20),OPTION,PRTS,RSTR,CHAR,SORT
COMMON/TIEMPO/EECPU,EETIME,EETCPU
COMMON/RESTAR/TIMLIM
COMMON/INTS/NSGOO,NSGVV,NSGOV,NSHOV,NSLOV,NSLVO
DIMENSION NLAMDA(8),ITEMP(1),NC(8),ITYP(8),FLOV(8,4),ITEP(8),
. NOSYM(8),NVSYM(8),NFZO(8),NFZV(8),NDOC(8),NUOC(8),
. NT3(8)
clj DIMENSION CC(1),IC(3000000)
DIMENSION CC(imxcor),IC(intowp(imxcor))
clj EQUIVALENCE (CC,IC)
clj CALL NOUNFL
call drum
clj IMXCOR=1500000
INPUT=5
IW = 6
IOUT12=7
ITAP30=30
ITAP60=60
ITAP61=61
ITAP62=62
ITAP63=63
ITAP64=64
ITAP65=65
ITAP66=66
ITAP67=67
ITAP68=86
ITAP69=69
ITAP81=81
ITAP97=97
ITAP98=98
ITAP99=99
CALL DATETM(DATTIM,EECPU,EETIME,EETCPU)
CALL TSTART(6)
WRITE(IW,6000)
6000 FORMAT( 43('-'),/,43('-'),/,
.' THE CLOSED-SHELL COUPLED CLUSTER PROGRAM',/,
.' WRITTEN BY GUSTAVO SCUSERIA' ,/,
.' VERSION DEC 03 1987 ',/,43('-'),/,43('-') )
AZERO=0.0D0
HALF=0.5D0
ONE =1.0D0
INTBUF=SEC2I(100)/INTOWP(1)
CGES INTBUF=SEC2I(40)/INTOWP(1)
CALL RFILE(ITAP30)
CALL RFILE(ITAP60)
CALL RFILE(ITAP61)
CALL RFILE(ITAP62)
CALL RFILE(ITAP63)
CALL RFILE(ITAP64)
CALL RFILE(ITAP65)
CALL RFILE(ITAP66)
C CALL RFILE(ITAP81)
CALL RFILE(ITAP97)
CALL RFILE(ITAP98)
CALL RFILE(ITAP99)
CALL WREADW(ITAP30,IC,200,101,LWORD)
MPOINT=IC(2)
MCONST=IC(3)
MCALCS=IC(4)
NCALCS=IC(5)
NT =IC(18)
NAT=IC(19)
NTAO=IC(22)
NIRRED=IC(28)
NSYMHF=IC(41)
MXCOEF=IC(42)
CALL ZERO(CC,IMXCOR)
WTEMP=1
COORD=WTEMP+NT
ZAN=COORD+3*NAT
DVEC=ZAN+NAT
WVEC=DVEC+NT*NT
XVEC=WVEC+NT*NT
XARR=XVEC+NT*NT
EEE=XARR+NT
PTOCC=WPADTI(EEE+NT)
ORBSYM=PTOCC+NT
FZO=ORBSYM+NT
CALL READ30(ITAP30,MPOINT,MCONST,MCALCS,NCALCS,NT,NSYMHF,NAT,
. MXCOEF,CC(EEE),NLAMDA,ITEMP,6,NC,NO,CC(WTEMP),IC(PTOCC),ITYP,
. IC(ORBSYM),FLOV,NIRRED,ITEP,ENUC,ESCF,CHAR,NORD,CC(ZAN),
. CC(COORD))
FZV=FZO+NO
NV=NT-NO
TOP=FZV+NV
CALL LOCATE (INPUT,'# CCSD ###',IERR)
IF(IERR.NE.0) THEN
WRITE (IW,6007)
WRITE ( 4,6007)
6007 FORMAT(//,2X,' WARNING! NO INPUT TO CCSD HAS BEEN FOUND.',/,
. 2X,' DEFAULT PARAMETERS WILL BE USED.',//)
EPSI=5
NGO=2
NMIN =2
MINDIM=2
MAXDIM=8
MAXIT=20
CONVI=7
PRTS = 'NO '
RSTR = 'NO '
SORT = 'NO '
DO 622 I=1,NIRRED
NFZO(I)=0
622 NFZV(I)=0
ELSE
READ(5,6004)LABEL
6004 FORMAT(20A4)
READ(5,6002)EPSI,NGO,NMIN ,MINDIM,MAXDIM,FLDIIS,IRSTR
IF(EPSI .EQ.0)EPSI =5
IF(NGO .EQ.0)NGO =2
IF(NMIN .EQ.0)NMIN =2
IF(MINDIM.EQ.0)MINDIM=2
IF(MAXDIM.EQ.0)MAXDIM=8
IF(IRSTR.NE.1) RSTR='NO '
IF(IRSTR.EQ.1) RSTR='YES '
READ(5,6002)CONVI,MAXIT
IF(CONVI .EQ.0)CONVI =7
IF(MAXIT .EQ.0)MAXIT =20
6002 FORMAT(16I5)
DO 623 I=1,NIRRED
623 READ(INPUT,6051)NFZO(I),NFZV(I)
6051 FORMAT(I2,1X,I2)
READ(INPUT,6052)OPTION,SORT,PRTS
6052 FORMAT(A4,1X,A4,1X,A4)
END IF
COUT WRITE(IW,6003)EPSI,NGO,NMIN ,MINDIM,MAXDIM,CONVI,MAXIT
6003 FORMAT(//,2X,'***** DIIS PARAMETERS *****',
. /,2X,'EPSI =',I5,
. /,2X,'NGO =',I5,
. /,2X,'NMIN =',I5,
. /,2X,'MINDIM =',I5,
. /,2X,'MAXDIM =',I5)
WRITE(IW,6022)LABEL,OPTION,RSTR,CONVI,MAXIT,FLDIIS,INTBUF,CHAR,
. NORD
6022 FORMAT(//,2X,'***** CC PARAMETERS *****',
. //,2X,'LABEL = ',20A4,
. /,2X,'OPTION = ',A4,
. /,2X,'RSTR = ',A4,
. /,2X,'CONVI = ',I4,
. /,2X,'MAXIT = ',I4,
. /,2X,'FLDIIS = ',I4,
. /,2X,'INTBUF = ',I6,
. /,2X,'SYMM = ',A4,I1)
C
CALL FROZEN (FLOV,NOSYM,NVSYM,NFZO,NFZV,NDOC,NUOC,IC(FZO),IC(FZV),
. ITEP,NIRRED,NO,NV,IW)
CALL NCOUNT(IC(ORBSYM),FLOV,NIRRED,NO,NV,NT,IC(FZO),IC(FZV),
. NDIMT1,NDIMT2,NSGOO,NSGVV,NSGOV,NSHOV,NSLOV,NSLVO,
. NT3,NTAU,OPTION)
NO2=(NO*(NO+1))/2
NV2=(NV*(NV+1))/2
NT2=(NT*(NT+1))/2
NONO=NO*NO
NVNV=NV*NV
NM =NO*NV
NMNM=NM*NM
NTNT=NT*NT
NM2=(NM*(NM+1))/2
NGOO=(NO2*(NO2+1))/2
NGVV=(NV2*(NV2+1))/2
NGOV=(NM*(NO+1)*(NV+1))/4
NHOV=(NM*(NM+1))/2
NLOV=NO2*NM
NLVO=NV2*NM
NINT=NGOO+NGVV+NGOV+NHOV+NLOV+NLVO
NSINT=NSGOO+NSGVV+NSGOV+NSHOV+NSLOV+NSLVO
MAXAR=NSGOO
CGES IF(NSGVV.GT.MAXAR)MAXAR=NSGVV
IF(NSGOV.GT.MAXAR)MAXAR=NSGOV
IF(NSHOV.GT.MAXAR)MAXAR=NSHOV
IF(NSLOV.GT.MAXAR)MAXAR=NSLOV
IF(NSLVO.GT.MAXAR)MAXAR=NSLVO
NTIN= MAXAR
NONO2=NO*NO2
NONV2=NO*NV2
NONM=NO*NM
NVNO2=NV*NO2
NVNV2=NV*NV2
NVNM=NV*NM
NOV2=MAX0(NO2,NV2)
NOV =MAX0(NO ,NV )
IMX=MAX0(NM,NV2)
NOVNOV=NOV*NOV
WRITE(IW,6030)NO,NV,NT,NM,NO2,NV2,NT2,NM2
WRITE(*,*)'NGOO =',NGOO,'NSGOO =',NSGOO
WRITE(*,*)'NGVV =',NGVV,'NSGVV =',NSGVV
WRITE(*,*)'NGOV =',NGOV,'NSGOV =',NSGOV
WRITE(*,*)'NHOV =',NHOV,'NSHOV =',NSHOV
WRITE(*,*)'NLOV =',NLOV,'NSLOV =',NSLOV
WRITE(*,*)'NLVO =',NLVO,'NSLVO =',NSLVO
WRITE(*,*)'NINT =',NINT,'NSINT =',NSINT
WRITE(*,*) 'MAXIMUM ARRAY NTIN = ',NTIN
NDIMTT=NDIMT1+NDIMT2+1
WRITE(IW,6042)
WRITE(IW,6013)NDIMT1
WRITE(IW,6014)NDIMT2
C IF(OPTION.EQ.'SDT1')WRITE(IW,6016)NDIMT3
6042 FORMAT(//,2X,'***** # WALKS *******************',/)
6013 FORMAT(2X,'THE NUMBER OF SINGLE EXCITATIONS IS',I12)
6014 FORMAT(2X,'THE NUMBER OF DOUBLE EXCITATIONS IS',I12)
6016 FORMAT(2X,'THE NUMBER OF TRIPLE EXCITATIONS IS',I12)
6015 FORMAT(2X,'THE TOTAL NUMBER OF CISD WALKS IS',I12)
WRITE(IW,6020)
6020 FORMAT(//,2X,'I',3X,'IRREP',10X,'SCF MO ENERGY',/)
6021 FORMAT(I3,4X,A4,5X,F18.12)
DO 556 I=EEE,EEE+NT-1
WRITE (IW,6021) I-EEE+1,ITEP(IC(ORBSYM+I-EEE)+1),CC(I)
556 CONTINUE
C
C CORE ALLOCATION
C
IPV=TOP
IPO=IPV+NM
ITRV=IPO+NM
ITRT=ITRV+NM
ITR=ITRT+NM
IPL=ITR+NOV
IPQ=IPL+NT
ITRO=IPQ+NT2
ITV=ITRO+IMX
UOFF=ITV+NV
VADD=UOFF+NONO*2
TOFF=VADD+NVNV
TADD=TOFF+NONO*2*NIRRED
ZLX= TADD+NVNV*NIRRED
AOFF=ZLX+NVNV
AADD=AOFF+NONO
BOFF=AADD+NONO
BADD=BOFF+NVNV
COFF=BADD+NVNV
CADD=COFF+NVNV
DOFF=CADD+NONO
DADD=DOFF+NM
EOFF=DADD+NM
EADD=EOFF+NM
FOFF=EADD+NONO
FADD=FOFF+NVNV
ININ=FADD+NM
II=IADTWP(ININ)
BUF=II+NTIN
IBUF=WPADTI(BUF)
T2=BUF+INTBUF
NNT2=MAX0(NTAU,NDIMT2)
TAU=T2+NNT2
S=TAU+NTAU
T1O=S+NDIMT2
T1N=T1O+NM
FO=T1N+NM
FV=FO+NONO
FFO=FV+NVNV
FFV=FFO+NONO
XA=FFV+NVNV
XB=XA+NO
XC=XB+NO
F11=XC+NO
F12=F11+NM
Z=F12+NM
FOCK=Z+NM
T2P1=FOCK+NT2
D1=T2P1+NM
ICC=D1+NM
IBB=ICC+MAXDIM
IBB2=IBB+(MAXDIM+1)*(MAXDIM+2)
ILAST=IBB2+(MAXDIM+1)*(MAXDIM+2)
IMCOR=IMXCOR*8/1024
IF(ILAST.GT.IMXCOR) THEN
ICOR =ILAST *8/1024
WRITE(IW,6001)IMCOR,IMXCOR,ICOR,ILAST
STOP 'NOT ENOUGH CORE '
END IF
IF(FLDIIS.EQ.2)THEN
DIISFL=2
GO TO 752
END IF
DIIS=MAXDIM*(NM+NDIMT2)
ILEFT=IMXCOR-ILAST-DIIS-DIIS
C
C UNCOMMENT FOLLOWING LINE TO FORCE DIIS IN DISK
ILEFT=-1
C
IF(ILEFT.GT.0) THEN
WRITE(IW,6008)
WRITE( 4,6008)
6008 FORMAT(//,1X,'DIIS WILL DE DONE IN CORE')
DIISFL=1
TT1=ILAST
DT1=TT1+NM*MAXDIM
TT2=DT1+NM*MAXDIM
DT2=TT2+NDIMT2*MAXDIM
ILAST=DT2+NDIMT2*MAXDIM
ELSE
DIISFL=0
WRITE(IW,6009)
C WRITE( 4,6009)
6009 FORMAT(//,1X,'DIIS WILL BE DONE IN DISK')
END IF
752 CONTINUE
ICOR =ILAST *8/1024
WRITE(IW,6001)IMCOR,IMXCOR,ICOR,ILAST
C********* CONSTRUCT INDICES TO BE USED
DO 140 I=1,NM
I1=I-1
IC(IPV+I1)=NO+1+I1/NO
IC(IPO+I1)=I-(IC(IPV+I1)-NO-1)*NO
IC(ITRV+I1)=I1*NV2
140 IC(ITRT+I1)=I1*NM
DO 141 I=1,NOV
I1=I-1
141 IC(ITR+I1)=I1*NO
DO 142 I=1,NT
I1=I-1
142 IC(IPL+I1)=I1*NT
IC(IPQ)=0
DO 143 I=1,NT2-1
143 IC(IPQ+I)=IC(IPQ+I-1)+I
DO 144 I=1,IMX
I1=I-1
144 IC(ITRO+I1)=I1*NO2
DO 145 I=1,NV
I1=I-1
145 IC(ITV+I1)=I1*NV
C
CALL SYMARR(IC(ORBSYM),FLOV,NIRRED,NO,NV,NT,NOV,NM,
. IC(FZO),IC(FZV),NFZO,NFZV,
. IC(UOFF),IC(VADD),IC(ZLX),IC(ITR),IC(ITV),NONO,NVNV,
. IC(AOFF),IC(AADD),IC(BOFF),IC(BADD),IC(COFF),IC(CADD),
. IC(DOFF),IC(DADD),IC(EOFF),IC(EADD),IC(FOFF),IC(FADD),
. IC(TOFF),IC(TADD))
C
C********CLOSED-SHELL COUPLED CLUSTER CALCULATION
C
IF(OPTION.EQ.'CHEK')STOP'CHECK'
IF(PRTS.EQ.'ONLY')THEN
CALL TSOUT (OPTION,IC(FZO),IC(FZV),IC(ORBSYM),FLOV,
. IC(UOFF),IC(VADD),NT,CC(T1N),CC(T2),
. NIRRED,NO,NV,NDIMT2,ITAP69,IOUT12,PRTS)
STOP'PRTS'
ENDIF
CALL CLUS(CC(II),NTIN,EPSI,NGO,NMIN ,MINDIM,MAXDIM,MAXIT,CONVI,
. IC(IPQ),IC(IPL),IC(ITR),IC(ITRO),IC(ITRV),IC(ITRT),
. NO,NV,NOV,NT,NM,NV2,NT2,IMX,NONO,NVNV,NDIMT2,
. CC(T2),CC(TAU),CC(S),CC(T1O),CC(T1N),CC(FO),CC(FV),
. CC(XA),CC(XB),CC(XC),CC(F11),CC(F12),CC(T2P1),
. CC(D1),CC(EEE),IC(ORBSYM),FLOV,NSYMHF,NIRRED,ENUC,
. IC(UOFF),IC(VADD),IC(ZLX),OPTION, RSTR,
. CC(ICC),CC(IBB),CC(IBB2),CC(TT1),CC(DT1),CC(TT2),CC(DT2),
. DIISFL,IC(FZO),IC(FZV),ECORR,CC(BUF),IC(IBUF),INTBUF,
. IC(AOFF),IC(AADD),IC(BOFF),IC(BADD),IC(ITV),IC(COFF),
. IC(CADD),IC(DOFF),IC(DADD),IC(EOFF),IC(EADD),IC(FOFF),
. IC(FADD),ESCF,PRTS,IOUT12,CC(Z),CC(FOCK),CC(FFO),CC(FFV),
. ITAP97, ITAP98,ITAP99,ITAP81,IC(TOFF),IC(TADD),NTAU,NT3,
. CC(DVEC),CC(WVEC),CC(XVEC),CC(XARR),SORT,NIT)
WRITE(IW,6074)
6074 FORMAT(//,'CALCULATION RESULTS',/)
WRITE(IW,6071) ESCF
WRITE( 4,6071) ESCF
WRITE(IW,6072) ECORR
WRITE( 4,6072) ECORR
ETOT=ESCF+ECORR
WRITE(IW,6073) ETOT
WRITE( 4,6073) ETOT
CALL RCLOSE (ITAP60,3)
CALL RCLOSE (ITAP61,3)
CALL RCLOSE (ITAP62,3)
CALL RCLOSE (ITAP63,3)
CALL RCLOSE (ITAP64,3)
CALL RCLOSE (ITAP65,3)
CALL RCLOSE (ITAP66,3)
C CALL RCLOSE (ITAP81,3)
CALL RCLOSE (ITAP97,3)
IF(ILEFT.LT.0.AND.NIT.GT.1)THEN
CALL RCLOSE (ITAP98,4)
CALL RCLOSE (ITAP99,4)
ENDIF
6071 FORMAT(' REF ENERGY = ',F20.12)
6072 FORMAT(' CORR. ENERGY = ',F20.12)
6073 FORMAT(' TOTAL ENERGY = ',F20.12)
C
CALL TSTOP (6)
C
6001 FORMAT(//,' MAXIMUM CORE = ',I7,2X,'K BYTES OR ',I9 ,' REAL',
. ' WORDS',/,
. ' REQUIRED CORE = ',I7,2X,'K BYTES OR ',I9 ,' REAL',
. ' WORDS',//)
6030 FORMAT(//,'NO =',I8,6X,'NV =',I8,6X,'NT =',I8,6X,'NM =',I8,/,
. 'NO2 =',I8,6X,'NV2 =',I8,6X,'NT2 =',I8,6X,'NM2 =',I8,/)
6040 FORMAT(//)
6070 FORMAT(6(1X,I6,2X,F12.6))
RETURN
END
SUBROUTINE BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,ZLX,FLOV,
. ORBSYM,NIRRED,BE,A,GA,B)
IMPLICIT INTEGER(A-Z)
REAL*8 S(NDIMT2),XINT,TAU(NDIMT2)
DIMENSION ORBSYM(NO+NV),FLOV(NIRRED,4)
DIMENSION UOFF(NO,NO,2),VADD(NV,NV),ZLX(NV,NV),FZO(NO)
C
ZLAB=ZLX(A,B)
ZL=ZLX(BE,GA)
BESYM=ORBSYM(BE+NO)
GASYM=ORBSYM(GA+NO)
CGES IF(BE.LT.GA)WRITE(*,*)'BE.LT.GA',BE,GA
BEGAS=IEOR(BESYM,GASYM)
DO 120 U=1,NO
IF(FZO(U).EQ.1)GO TO 120
USYM=ORBSYM(U)
VSYM=IEOR(BEGAS,USYM)+1
FV=FLOV(VSYM,1)
LV=FLOV(VSYM,2)
DO 110 V=FV,LV
UVBEGA=UOFF(U,V,ZL)+VADD(BE,GA)
UVAB =UOFF(U,V,ZLAB)+VADD(A,B)
S(UVBEGA)=S(UVBEGA)+XINT*TAU(UVAB)
110 CONTINUE
120 CONTINUE
RETURN
END
C
C
SUBROUTINE BTERM (IDISK,MOINTS,LENINT,IDIM,JOUT,BUF,IBUF,LENBUF,
. IPQ,NT2,ITR,NV,ITRO,IMX,ITRV,NM,NO,FZO,FZV,
. IOFF,IADD,NIOFF,NIADD,IPP,NPP,IQQ,NQQ,
. S,TAU,NDIMT2,UOFF,VADD,ZLX,FLOV,ORBSYM,NIRRED)
IMPLICIT REAL*8 (A-H,O-Z)
COMMON/INTS/NSGOO,NSGVV,NSGOV,NSHOV,NSLOV,NSLVO
REAL*8 XINT,BUF(LENBUF),S(NDIMT2),TAU(NDIMT2)
INTEGER FZO(NO),FZV(NV)
INTEGER BE,A,GA,B
DIMENSION IBUF(2*LENBUF)
DIMENSION IPQ(NT2),ITR(NV),ITRO(IMX),ITRV(NM)
DIMENSION IOFF(NIOFF),IADD(NIADD),IPP(NPP),IQQ(NQQ)
INTEGER UOFF(NO,NO,2),VADD(NV,NV),ZLX(NV,NV),
. FLOV(NIRRED,4),ORBSYM(NO+NV)
CALL SREW(IDISK)
CALL ZERO(MOINTS,LENINT)
29 FORMAT (4I3,F20.12)
ITEMP=255
INTLEN=(INTOWP(LENBUF)-2)/INTOWP(1)
MAXVAL=INTOWP(INTLEN)/(1+INTOWP(1))
IBOFF=(MAXVAL+2)/INTOWP(1)
C*** B INTS **** (VV|VV) *****
IF (IDISK.NE.61) GOTO 120
112 CALL SREAD(IDISK,BUF,INTOWP(LENBUF))
CALL SETMBF(IFLG,IBUF(1))
CALL SETMBF(MBUF,IBUF(2))
DO 22 II=1,MBUF
CALL SETMBF(IJKL,IBUF(II+2))
BE=ISHFT(IJKL,-24)-NO
A=IAND(ITEMP,ISHFT(IJKL,-16))-NO
GA=IAND(ITEMP,ISHFT(IJKL,-8))-NO
B=IAND(ITEMP,IJKL)-NO
XINT=BUF(II+IBOFF)
IF(FZV( A).EQ.1)GO TO 22
IF(FZV( B).EQ.1)GO TO 22
IF(FZV(BE).EQ.1)GO TO 22
IF(FZV(GA).EQ.1)GO TO 22
C MOINTS(IJKL)=BUF(II+IBOFF)
C
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
C
IF(BE.EQ.A)THEN
C IF(GA.EQ.B)THEN
C IF(BE.EQ.GA)THEN
C IC1=IC1+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
C ELSE
C IC4=IC4+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
C ENDIF
C ELSE
C DELETE NEXT LINE IF UNCOMMENT ABOVE
IF(GA.NE.B)THEN
IF(BE.EQ.GA)THEN
C IC2=IC2+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,BE,A ,B ,GA)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,GA,B ,BE,A )
ELSE
C IC10=IC10+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,BE,A ,B ,GA)
ENDIF
ENDIF
ELSE
IF(GA.EQ.B)THEN
IF(GA.EQ.A)THEN
C IC3=IC3+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,A ,BE,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,GA,B ,A ,BE)
ELSE
C IC8=IC8+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,A ,BE,GA,B )
ENDIF
ELSE
IF(BE.EQ.GA)THEN
IF(A.EQ.B)THEN
C IC5=IC5+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,A ,BE,B ,GA)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,BE,A ,B ,GA)
ELSE
C IC6=IC6+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,BE,A ,B ,GA)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,A ,BE,B ,GA)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,GA,B ,BE,A )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,GA,B ,A ,BE)
ENDIF
ELSE
IF(A.EQ.B)THEN
C IC7=IC7+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,BE,A ,B ,GA)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,A ,BE,B ,GA)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,GA,B ,A ,BE)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,B ,GA,A ,BE)
ELSE
IF(A.EQ.GA)THEN
C IC9=IC9+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,BE,A ,B ,GA)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,A ,BE,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,A ,BE,B ,GA)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,GA,B ,A ,BE)
ELSE
C IC11=IC11+1
C CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,
C . ZLX,FLOV,ORBSYM,NIRRED,BE,A ,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,BE,A ,B ,GA)
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,A ,BE,GA,B )
CALL BPROD(S,XINT,TAU,NDIMT2,NO,NV,UOFF,VADD,FZO,
. ZLX,FLOV,ORBSYM,NIRRED,A ,BE,B ,GA)
ENDIF
ENDIF
ENDIF
ENDIF
ENDIF
C WRITE(*,*)I,J,K,L,IJ,KL,IJKL,MOINTS(IJKL)
22 CONTINUE
C WRITE(*,*)'IC1 =',IC1
C WRITE(*,*)'IC2 =',IC2
C WRITE(*,*)'IC3 =',IC3
C WRITE(*,*)'IC4 =',IC4
C WRITE(*,*)'IC5 =',IC5
C WRITE(*,*)'IC6 =',IC6
C WRITE(*,*)'IC7 =',IC7
C WRITE(*,*)'IC8 =',IC8
C WRITE(*,*)'IC9 =',IC9
C WRITE(*,*)'IC10=',IC10
C WRITE(*,*)'IC11=',IC11
C ICT=IC1+IC2+IC3+IC4+IC5+IC6+IC7+IC8+IC9+IC10+IC11
C WRITE(*,*)'ICT =',ICT
IF (IFLG.EQ.0) GOTO 112
120 CONTINUE
C CALL MATOUT(MOINTS,IDIM,IDIM,IDIM,IDIM,JOUT)
RETURN
END
SUBROUTINE CLUS(II,NTIN,EPSI,NGO,NDIIS,MINDIM,MAXDIM,MAXIT,CONVI,
. IPQ,IPL,ITR,ITRO,ITRV,ITRT,
. NO,NV,NOV,NT,NM,NV2,NT2,IMX,NONO,NVNV,NDIMT2,
. T2,TAU,S,T1O,T1N,FO,FV,
. XA,XB,XC,F11,F12,T2P1,
. D1,EEE,ORBSYM,FLOV,NSYMHF,NIRRED,ENUC,UOFF,VADD,ZLX,OPTION,RSTR,
. CC,BB,BB2,TT1,DT1,TT2,DT2,DIISFL,FZO,FZV,XE,
. BUF,IBUF,INTBUF,AOFF,AADD,BOFF,BADD,ITV,COFF,
. CADD,DOFF,DADD,EOFF,EADD,FOFF,FADD,ESCF,PRTS,IOUT12,
. Z,FOCK,FFO,FFV,ITAP97,ITAP98,ITAP99,ITAP81,TOFF,TADD,NTAU,NT3,
. D,XVEC,WVEC,XARR,SORT,NIT)
IMPLICIT INTEGER (A-Z)
COMMON/INTS/NSGOO,NSGVV,NSGOV,NSHOV,NSLOV,NSLVO
CHARACTER*4 OPTION,PRTS,RSTR,SORT
REAL * 8 S,TAU,T2,T1O,T1N,F11,F12,AZERO,FO,FV,XA,XB,XC,XFAC,XADD,
. GOO,GVV,GOV,HOV,LOV,LVO,AX,BX,CX,DX,D1,T2P1,XE,EEE,ENUC,
. XEO,CONV,II,HALF,CC,BB,BB2,TT1,DT1,TT2,DT2,BUF,ESCF,EREF,
. Z(NM), FOCK(NT2),FFO(NO,NO),FFV(NV,NV),VAL,DUM,
. D(NT,NT),XVEC(NT,NT),WVEC(NT,NT),XARR(NT),DELT,VE
DIMENSION S(NDIMT2),T2(NDIMT2),TAU(NTAU),T1O(NO,NV),
. F11(NV,NO),F12(NV,NO),FO(NO,NO),FV(NV,NV),XA(NO),
. XB(NO),XC(NO),T2P1(NO,NV),D1(NO,NV),T1N(NO,NV),EEE(NT)
DIMENSION CC(MAXDIM),
. BB(MAXDIM+1,MAXDIM+2),BB2(MAXDIM+1,MAXDIM+2),
. TT1(MAXDIM,NO,NV),DT1(MAXDIM,NO,NV),
. TT2(MAXDIM,NDIMT2),DT2(MAXDIM,NDIMT2)
DIMENSION II(NTIN),ORBSYM(NT),FLOV(NIRRED,4),
. UOFF(NO,NO,2),VADD(NV,NV),ZLX(NV,NV),
. AOFF(NONO),AADD(NONO),BOFF(NVNV),BADD(NVNV),
. COFF(NVNV),CADD(NONO),DOFF(NM) ,DADD(NM),
. EOFF(NM) ,EADD(NONO),FOFF(NVNV),FADD(NM )
DIMENSION IPQ(NT2),IPL(NT),ITR(NOV),ITRO(IMX),ITRV(NM),ITRT(NM),
. ITV(NV),FZO(NO),FZV(NV)
DIMENSION BUF(INTBUF),IBUF(INTBUF*2),I68(20)
DIMENSION TOFF(NO,NO,2,NIRRED),TADD(NV,NV,NIRRED),NT3(NIRRED)
C
ITAP69=69
ITAP68=86
ITAP67=67
NIT=0
AZERO=0.0D0
HALF= 0.5D0
CONV=10.D0**(-CONVI)
XEO=AZERO
IT=0
IFLAG=0
NCOUNT=0
C
C FOCK MATRIX IN MO BASIS
C
CALL LOCATE (5,'# MONGO ###',IERR)
IF(IERR.NE.0) THEN
WRITE ( 6,6007)
WRITE ( 4,6007)
6007 FORMAT(//,2X,' NO INPUT TO MONGO HAS BEEN FOUND.',/,
. 2X,' DIAGONAL FOCK MATRIX IS ASSUMED. ',//)
FLAG=0
ELSE
READ(5,6004)FLAG
6004 FORMAT(I5)
END IF
CALL ZERO (FOCK,NT2)
C
C FLAG=0 (DEFAULT) USE MO ENERGIES IN THE FOCK MATRIX
C
IF (FLAG.EQ.0) THEN
EREF=ESCF
DO 42 I=1,NT
IJ=IPQ(I)+I
42 FOCK(IJ)=EEE(I)
ELSE
WRITE(*,*)'NON-DIAGONAL FOCK MATRIX IS CONSTRUCTED '
CALL FOCKI (D,IOUT,XVEC,WVEC,XARR,NT,Z,FLAG,FOCK,EREF,ENUC,
. II,NTIN,BUF,IBUF,INTBUF,
. NSGOO,NSGOV,NSHOV,NSLOV,IPQ,ITR,ITV,ITRO,ITRV,FZO,FZV,
. AOFF,AADD,COFF,CADD,DOFF,DADD,EOFF,EADD,
. NT2,NO,NV,NM,IMX,NONO,NVNV,NOV)
ESCF=EREF
C
C FLAG=1 FILE 86 ALREADY EXISTS. Z-CC CALCULATION
C
IF(FLAG.EQ.1)THEN
WRITE(*,*)'FOCK MATRIX IS WRITTEN TO FILE86'
CALL RFILE(ITAP68)
IVEC68=9
CALL WREADW(ITAP68,I68 , 9,1,IVEC68)
IDIMZ=I68(1)
IVEC68=IVEC68+INTOWP(IDIMZ)
CALL WWRITW(ITAP68,FOCK,INTOWP(NT2),IVEC68,IVEC68)
CALL RCLOSE(ITAP68,3)
ENDIF
C
C FLAG=2 FILE 86 IS CREATED. (WHEN USING NON SCF MOS)
C IDIMZ IS ASSUMED TO BE NO*NV
C
IF(FLAG.EQ.2)THEN
WRITE(*,*)'FOCK MATRIX IS WRITTEN TO CREATED FILE86'
CALL RFILE(ITAP68)
IVEC68=9
C CALL WREADW(ITAP68,I68 , 9,1,IVEC68)
C IDIMZ=I68(1)
IDIMZ=NO*NV
IVEC68=IVEC68+INTOWP(IDIMZ)
CALL WWRITW(ITAP68,FOCK,INTOWP(NT2),IVEC68,IVEC68)
CALL RCLOSE(ITAP68,3)
ENDIF
ENDIF
CGES CALL PRINT(FOCK,NT2,NT,6)
C
C SET INITIAL VALUES OF T1 & T2
C
CALL ZERO(T1O,NO*NV)
CALL ZERO(T2,NDIMT2)
CALL RDINTS(63,II,NTIN,NHOV,6,BUF,IBUF,INTBUF,
. IPQ,NT2,ITR,NV,ITRO,IMX,ITRV,NM,NO,FZO,FZV,
. DOFF,DADD,NM ,NM ,ITR,NOV,ITR,NOV)
C
IF(RSTR.EQ.'YES ')THEN
CALL RFILE(ITAP69)
CALL SREAD(ITAP69,JU,1)
CALL SREAD(ITAP69,JU,1)
CALL SREAD(ITAP69,T1N,INTOWP(NM))
CALL SREAD(ITAP69,S,INTOWP(NDIMT2))
CALL RCLOSE(ITAP69,3)
C
ELSE
C
DO 25 U=1,NO
DO 25 BE=1,NV
25 T1N(U,BE)=0.0D0
DO 40 U=1,NO
UU=IPQ(U)+U
IF(FZO(U).EQ.1)GO TO 40
USYM=ORBSYM(U)
DO 39 V=1,NO
VV=IPQ(V)+V
IF(FZO(V).EQ.1)GO TO 39
VSYM=ORBSYM(V)
UVSYM=IEOR(USYM,VSYM)
DO 38 BE=1,NV
BEBE=IPQ(BE+NO)+BE+NO
IF(FZV(BE).EQ.1)GO TO 38
BESYM=ORBSYM(BE+NO)
GASYM=IEOR(UVSYM,BESYM)+1
BEU=ITR(BE)+U
FGA=FLOV(GASYM,3)-NO
LGA=FLOV(GASYM,4)-NO
IF(LGA.GT.BE)LGA=BE
DO 36 GA=FGA,LGA
GAGA=IPQ(GA+NO)+GA+NO
GAV=ITR(GA)+V
BEUGAV=DOFF(MAX0(BEU,GAV))+DADD(MIN0(BEU,GAV))
UVBEGA=UOFF(U,V,1)+VADD(BE,GA)
VAL=FOCK(UU)+FOCK(VV)-FOCK(BEBE)-FOCK(GAGA)
S(UVBEGA)=II(BEUGAV)/VAL
36 CONTINUE
38 CONTINUE
39 CONTINUE
40 CONTINUE
END IF
C
C INITIAL CORRELATION ENERGY (MP2 OR RESTART)
C
CALL ECORR(TAU,S,T1N,II,XE,UOFF,VADD,IPQ,ORBSYM,FLOV,ITR,
. NIT,NO,NV,NT,NT2,NTIN,NDIMT2,NIRRED,FZO,FZV,
. DOFF,DADD,NM,FOCK,XEO,OPTION)
CALL TDIFF(S,T1N,T2 ,T1O,DELT,NO,NV,NDIMT2,ORBSYM,FLOV,
. NIRRED,UOFF,VADD,ZLX,FZO,FZV,XE,XEO)
WRITE(6,6010)
WRITE(4,6010)
6010 FORMAT(3X,'IT #',5X,' CORRELATION ENERGY ',5X,' DELTA E ',
. 5X,' DELTA T NORM ',/)
WRITE(6,6011)NIT,XE,XEO-XE,DELT
WRITE(4,6011)NIT,XE,XEO-XE,DELT
6011 FORMAT(2X,I4,5X,F20.15,5X,D15.8,5X,D15.8)
C
C WRITE OUT T1,T2 TO FILE69 (MP2 OR RESTART VALUES)
C
CALL RFILE(ITAP69)
CALL SWRIT(ITAP69,NM,1)
CALL SWRIT(ITAP69,NDIMT2,1)
CALL SWRIT(ITAP69,T1N,INTOWP(NM))
CALL SWRIT(ITAP69,S,INTOWP(NDIMT2))
CALL SWRIT(ITAP69,EREF,INTOWP(1))
CALL SWRIT(ITAP69,XE,INTOWP(1))
CALL RCLOSE(ITAP69,3)
C
C REGENERATE T3 AMPLITUDES IF NECCESARY
C
IF(OPTION.EQ.'SDT1'.AND.RSTR.EQ.'YES ') THEN
DO 86 UVBEGA=1,NDIMT2
T2(UVBEGA)=S(UVBEGA)
86 CONTINUE
DO 91 I=1,NO
DO 91 A=1,NV
T1O(I,A)=T1N(I,A)
91 CONTINUE
GO TO 5050
ENDIF
C
C *************************
C START ITERATIVE PROCEDURE
C *************************
C
50 CONTINUE
NIT=NIT+1
IF (NIT.LE.3)CALL TIMIT(1,6)
9000 FORMAT(////)
C WRITE(*,*)'***BEGGINING OF ITERATION',NIT
C CALL TWRIT(T1N,NM,S,NDIMT2,6,FZO,NO,FZV,NV,ORBSYM,NT,
C . FLOV,NIRRED,UOFF,VADD)
C
IF(OPTION.EQ.'MP2 ')THEN
WRITE(6,*)'MP2 OPTION, CALCULATION ENDS '
IF(PRTS.EQ.'YES ')THEN
CALL TSOUT (OPTION,FZO,FZV,ORBSYM,FLOV,UOFF,VADD,NT,
. T1N,T2,NIRRED,NO,NV,NDIMT2,ITAP69,IOUT12,PRTS)
END IF
C STOP 'MP2 '
RETURN
END IF
C
C CHECK CONVERGENCE
C
C IF(DABS(XEO-XE).LT.CONV) THEN
IF(DELT.LT.CONV)THEN
WRITE(6,9020) CONV
9020 FORMAT(///,34('*'),/,'* CLUSTER COEFFICIENTS CONVERGED *',3X,D12.2
. ,/,34('*'))
IF(PRTS.EQ.'YES ')THEN
CALL TSOUT (OPTION,FZO,FZV,ORBSYM,FLOV,UOFF,VADD,NT,
. T1N,T2,NIRRED,NO,NV,NDIMT2,ITAP69,IOUT12,PRTS)
END IF
RETURN
END IF
IF(NIT.NE.MAXIT) GO TO 81
WRITE(6,9030)
9030 FORMAT(///,'ITERATIONS EXHAUSTED & DID NOT CONVERGE',///)
81 CONTINUE
IF(NIT.GE.MAXIT) RETURN
C
C TRANSFER T1 & T2 TO BEGIN NEW ITERATION
C
C XEO=XE
DO 85 UVBEGA=1,NDIMT2
85 T2(UVBEGA)=S(UVBEGA)
DO 90 I=1,NO
DO 90 A=1,NV
T1O(I,A)=T1N(I,A)
90 CONTINUE
CALL FRTAU(TAU,T2,T1O,UOFF,VADD,ORBSYM,FLOV,NO,NV,
. NDIMT2,NIRRED,FZO,FZV,OPTION)
C
C AZERO ALL THE CORE
C
DO 93 U=1,NO
DO 93 V=1,NO
93 FO(U,V)=AZERO
DO 95 UVBEGA=1,NDIMT2
95 S(UVBEGA)=AZERO
DO 96 U=1,NO
DO 96 A=1,NV
96 T1N(U,A)=AZERO
DO 97 B=1,NV
DO 97 A=1,NV
97 FV(B,A)=AZERO
C
C A TERMS
C
CALL RDINTS(60,II,NTIN,NGOO,6,BUF,IBUF,INTBUF,
. IPQ,NT2,ITR,NV,ITRO,IMX,ITRV,NM,NO,FZO,FZV,
. AOFF,AADD,NONO,NONO,ITR,NOV,ITR,NOV)
DO 190 U=1,NO
IF(FZO(U).EQ.1) GO TO 190
USYM=ORBSYM(U)
DO 125 V=1,U-1
IF(FZO(V).EQ.1) GO TO 125
VSYM=ORBSYM(V)
UVSYM=IEOR(USYM,VSYM)
DO 120 GA=1,NV
IF(FZV(GA).EQ.1) GO TO 120
GASYM=ORBSYM(GA+NO)
DO 118 BE=GA,NV
IF(FZV(BE).EQ.1) GO TO 118
BESYM=ORBSYM(BE+NO)
BGSYM=IEOR(BESYM,GASYM)
IF(UVSYM.NE.BGSYM) GO TO 115
DO 110 IRI=1,NIRRED
FI=FLOV(IRI,1)
LI=FLOV(IRI,2)
JSYM=IEOR(UVSYM,IRI-1)+1
FJ=FLOV(JSYM,1)
LJ=FLOV(JSYM,2)
DO 110 I=FI,LI
UI=ITR(MAX0(U,I))+MIN0(U,I)
DO 110 J=FJ,LJ
VJ=ITR(MAX0(V,J))+MIN0(V,J)
UIVJ=AOFF(MAX0(UI,VJ))+AADD(MIN0(UI,VJ))
IJBEGA=UOFF(I,J,1)+VADD(BE,GA)
JIBEGA=UOFF(J,I,1)+VADD(BE,GA)
UVBEGA=UOFF(U,V,1)+VADD(BE,GA)
VUBEGA=UOFF(V,U,1)+VADD(BE,GA)
S(UVBEGA)=S(UVBEGA)+II(UIVJ)*TAU(IJBEGA)
S(VUBEGA)=S(VUBEGA)+II(UIVJ)*TAU(JIBEGA)
110 CONTINUE
115 CONTINUE
118 CONTINUE
120 CONTINUE
125 CONTINUE
DO 140 GA=1,NV
IF(FZV(GA).EQ.1) GO TO 140
GASYM=ORBSYM(GA+NO)