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CICPHF.FORT11
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CICPHF.FORT11
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subroutine fentry(z,iz,maxcor)
C***********************************************************************
C GENERAL COUPLED-PERTURBED HARTREE-FOCK PROGRAM FOR CI FIRST ***
C***********************************************************************
C NOTICE OF PROGRAM MODIFICATION *
C***********************************************************************
c Moved to PSI distribution disk on 020289 - clj.
C***********************************************************************
C BY: WESLEY ALLEN *
C DATE: JANUARY 5, 1987 *
C REASON: ADD INPUT OPTION TO ALLOW 3 REF. CI GRADIENT CALCULATIONS. *
C KSPE= NO. OF SPECIAL ORBITALS. LSPE(I) CONTAINS THE *
C INTEGER LABELS OF THE SPECIAL ORBITALS, I.E. THE NUMBERS *
C ASSIGNED TO THEM AS IN THE DRT INPUT. *
C ONLY KSPE=2 WORKS CURRENTLY WITH THE 3 REFERENCES *
C (SPE1)2 (SPE2)2 (SPE1)(SPE2) (OPEN-SHELL SINGLET) *
C BY: WESLEY ALLEN *
C DATE: NOVEMBER 1, 1986 *
C REASON: FIXING UP THE CI DIPOLE MOMENT *
C REASON: (SEE GRCPHF PROGRAM FOR A DETAILED DESCRIPTION OF THE BUG) *
C BY: TJL *
C DATE: AUGUST 3, 1985 *
C REASON: WRITE CI ENERGY TO FILE 11 *
C BY: TJL *
C DATE: APRIL 14, 1985 *
C REASON: IMPLEMENT COR'S AND VIR'S FOR OPEN SHELL *
C REASON: OPEN SHELL SINGLETS STILL DO NOT WORK; WITH OR WITHOUT C/V *
C REASON: COR'S AND VIR'S FOR DIPOLE MOMENTS HAVE ALSO BEEN IMPL. *
C REASON: THESE HAVE NOT BEEN TESTED. *
C UNIT 3 TO CHECK *
C REASON: CHANGE UNIT NUMBERS !! 2=>52, 82=>56, 21=>55, JTAP1=>94 *
C REASON: CHANGE UNIT NUMBERS !! 8=>58, 20=>53, 22=>42, JTAP2=>96 *
C REASON: CHANGE UNIT NUMBERS !!12=>54, 57=>47 , IUTAP=>98 *
C BY: RICHARD REMINGTON *
C DATE: FEBRUARY 22, 1985 *
C REASON: ADD SUBROUTINE PRN11 IN ORDER TO WRITE CI GRADIENTS INTO *
C FILES 11, 30, AND THE OUTPUT (FILE6). *
C***********************************************************************
C
REAL*8 Z(maxcor)
INTEGER IZ(1)
clj00389 EQUIVALENCE (IZ(1), Z(1))
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /FILES/ IT54,IT97
C
1000 FORMAT(///,10X,' >>>>> GENERAL CPHF CALCULATION COMPLETED <<<<< ')
C
clj030389 MAXCOR=1200000
ICHK = 3
NOUT = 6
IT30 = 30
IT42 = 42
IT47 = 47
IT52 = 52
IT54 = 54
IT58 = 58
IT94 = 94
IT96 = 96
IT97 = 97
C
CALL TSTART(3)
CALL TSTART(6)
CALL NOUNFL
C
CALL MAIN(IZ,Z,MAXCOR)
C
CALL RCLOSE(IT96,3)
CTJL CALL RCLOSE(IT30,3)
C
WRITE(NOUT,1000)
C
CALL TSTOP(3)
CALL TSTOP(6)
C
STOP
END
SUBROUTINE MAIN(IZ,Z,MAXCOR)
IMPLICIT INTEGER (A-Z)
REAL*8 Z(MAXCOR),FOCC,DRTVER,CI1,CI2,CITR,H11,H12,H22,ONE
REAL*8 DERC1,DERC2
INTEGER IZ(1),IA47(192),LABEL(26),CICOEF(2)
CWA
COMMON /INPSPE/ KSPE,LSPE(5)
CWA
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /DIMSG/ SYMORB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
COMMON /POINT/ FOCC(5),IPOINT(5),JPOINT(5),NSORB(5)
COMMON /FUNCS/ IOCC,JOCC,KOCC,NTYPES,NBSET,NAT
COMMON /OCCS/ NSPE,NSA,NSB,NALP,NOP,NDOC,LFERM,NUOC,IJIND,IJIND3
COMMON/OCCS2/NUMCOR,NCOR,FDOC,CORDOC,NUMVIR,FVIR,LUOC,NUMDEP,VUOC
COMMON /TCSCF/ DERC1,DERC2,CI1,CI2,H11,H12,H22,ONE,ITCSCF
COMMON /LOC42/ IA42(100),IBF2AT(284)
CTJL COMMON /DRTI/ IA(30000)
COMMON /IEXT/ IPRINT,IGRP,ICIDIP
COMMON /CALCJ/ ICALT,IDERT,ICIT
C
EQUIVALENCE (CICOEF,CITR)
C
WRITE(NOUT,1000)
1000 FORMAT(//10X,'THE GENERAL COUPLED PERTURBED HARTREE-FOCK PROGRAM',
+ /,10X,' BASED ON LUCK AND A GOOD GUESS ',
+ //,10X,' GRCPHF PROGRAM WRITTEN BY ',
+ /,10X,' PATIENT BUT FRUSTRATED PEOPLE ',//)
C
C READ IN SOME CONSTANTS FROM TAPES 42,47,58
C
C WRITE(ICHK,2222)
C2222 FORMAT(/' IN MAIN')
CTJL DRTTOP=30000
C
INPUT=5
CALL LOCATE(INPUT,'# GRCPHF #',IERR)
IF (IERR .EQ. 0) THEN
CWA
READ(INPUT,'(3I5)') IPRINT,ICIDIP,KSPE
IF(KSPE.NE.0) READ(INPUT,'(5I5)') (LSPE(I),I=1,KSPE)
ELSE
WRITE(NOUT,990)
IPRINT = 0
ICIDIP = 0
990 FORMAT(/' # GRCPHF # NOT FOUND IN INPUT FILE; USING DEFAULTS')
END IF
C WRITE(ICHK,2300) IPRINT
C2300 FORMAT(/' IPRINT=',I5)
CALL RFILE(IT30)
CALL RFILE(IT42)
CALL RFILE(IT47)
CALL RFILE(IT58)
CTJL WRITE(ICHK,9002)
9002 FORMAT(' BEFORE TAPE47 READ')
CALL WREADW(IT47,IA47,192,1,JUNK)
CTJL WRITE(ICHK,9003)
9003 FORMAT(' BEFORE TAPE42 READ ')
CALL WREADW(IT42,IA42,100,1,JUNK)
CTJL WRITE(ICHK,9004)
9004 FORMAT(' AFTER TAPE 42 READ')
NBF=IA47(1)
IOCC=IA47(2)
JOCC=IA47(3)
KOCC=IA47(4)
NIJ=IA47(5)
NAT=IA47(6)
NDF=NAT*3
NTYPES=IA47(7)
ICALT=IA47(8)
IDERT=IA47(9)
ICIT=IA47(10)
CICOEF(1) = IA47(14)
CICOEF(2) = IA47(15)
CI1 = CITR
CICOEF(1) = IA47(16)
CICOEF(2) = IA47(17)
CI2 = CITR
WRITE(*,*) ' THE CI COEFFICIENTS '
WRITE(*,*) CI1,CI2
C
C CHECK FOR ERRORS ON 47
C
IF (ICALT .EQ. 3) THEN
ITCSCF=0
ELSE IF (ICALT .EQ. 4) THEN
ITCSCF=1
ELSE
WRITE(NOUT,1001) ICALT
CALL MABORT
1001 FORMAT(/' THIS PROGRAM DOES GENERAL SCF OR TCSCF'
1 /' CAN NOT HANDLE YOUR CALTYP OF :',I5)
END IF
CTJL WRITE(ICHK,9005)
9005 FORMAT(' FIRST TEST')
C IF (ITCSCF .EQ. 1) THEN
C WRITE(NOUT,1002)
C1002 FORMAT(/' TEMPORARILY CANNOT DO SCF 2ND OF TCSCF')
C CALL MABORT
C END IF
IF (IA47(10).EQ.1) THEN
IF (IA47(9).NE.2) THEN
WRITE(NOUT,1003) IA47(9)
1003 FORMAT(/' THIS IS SCF SECOND . YOUR DERTYP IS : ',I5)
CALL MABORT
END IF
ELSE IF (IA47(10).EQ.2.OR.IA47(10).EQ.4) THEN
IF (IA47(9).NE.1) THEN
WRITE(NOUT,1004) IA47(9)
1004 FORMAT(/' THIS IS CI FIRST . YOUR DERTYP IS : ',I5)
CALL MABORT
END IF
ELSE
WRITE(NOUT,1005) IA47(10)
1005 FORMAT(/' THIS IS CI OR SCF . YOUR CITYP IS : ',I5)
CALL MABORT
END IF
C
NAT42=IA42(2)
NUM=IA42(3)
NBSET=IA42(8)
WRITE(*,*) ' NBSET ' ,NBSET
ISALC=IA42(12)
ISA2LC=IA42(13)
IHALC=IA42(14)
ITALC=IA42(17)
C
C COMPARE 22 DATA TO 47 DATA AS A CHECK
C
CTJL IF (NAT42 .NE. NAT) THEN
C WRITE(NOUT,1006) NAT42,NAT
C CALL MABORT
C1006 FORMAT(/' THE NUMBER OF ATOMS IS INCONSISTANT: ',2I5)
C END IF
C IF (NUM .NE. NBF) THEN
C WRITE(NOUT,1007) NUM,NBF
C CALL MABORT
C1007 FORMAT(/' THE NUMBER OF BASIS FUNCTIONS IS INCONSISTANT: ',
C * 2I5)
C END IF
C
CALL WREADW(IT58,DRTVER,INTOWP(1),1,END)
CALL WREADW(IT58,LABEL,26,END,END)
CALL WREADW(IT58,NBF,1,END,END)
CALL WREADW(IT58,NSYM,1,END,END)
CALL WREADW(IT58,NORBS,1,END,END)
END=END+3
CALL WREADW(IT58,NREFS,1,END,END)
END=END+5
CALL WREADW(IT58,ORBSYM,1,END,END)
CALL WREADW(IT58,SYMORB,1,END,END)
CALL WREADW(IT58,NUMIJ,1,END,END)
CALL WREADW(IT58,NGROUP,1,END,END)
END=END+1
CALL WREADW(IT58,NMAX,1,END,END)
CTJL WRITE(NOUT,1008) DRTVER,LABEL,NBF,NSYM,NORBS,NREFS,ORBSYM,NUMIJ,
C 1NGROUP,NMAX
C1008 FORMAT(/' READING DATA FROM DRT TAPE, VERSION=',F10.6
C 1/' LABEL FROM DRT: ',26A3/
C 2/' DRT INFORMATION:'/' NBF=',I5,' NSYM=',I5,' NORBS=',I5,
C 3/' NREFS=',I5,' ORBSYM=',I5,' NUMIJ=',I5,' NGROUP=',I5,
CTJL 4' NMAX=',I5)
IF (NORBS .NE. NBF) THEN
WRITE(NOUT,1009) NORBS,NBF
CALL MABORT
1009 FORMAT(/' THIS DRT CONTAINS FROZEN ORBITALS.'
1 /' NORBS=',I6,' NBF=',I6)
END IF
IF (NORBS .NE. IA47(1)) THEN
WRITE(NOUT,1010) NORBS,IA47(1)
CALL MABORT
1010 FORMAT(/' THE NUMBER OF ORBITALS BETWEEN TAPES 47 AND 8 IS INCO
*N SISTANT.'/' NORBS=',I6,' FROM IT47=',I6)
END IF
IF (NREFS .NE. 1) THEN
WRITE(NOUT,1011) NREFS
CALL MABORT
1011 FORMAT(/' THE NUMBER OF REFERENCES IS: ',I5,
1 /' THIS PROGRAM HANDLES ONLY SINGLE REFERENCES!')
END IF
C
C ALLOCATE CORE FOR DRT ARRAYS
C
IOFF=1
IJORD=IOFF+NUMIJ
CTJL
IJDEP = IJORD + NUMIJ
CTJL KADD=IJORD+NUMIJ
KADD=IJDEP+NUMIJ
LADD=KADD+SYMORB
IJADD=LADD+SYMORB
IJGRP=IJADD+NUMIJ
ORBTBF=IJGRP+NUMIJ
IOUT=ORBTBF+NORBS
ORBSYM=IOUT+NORBS
JCODE=ORBSYM+NORBS
JT1C=JCODE+NORBS
DROL=JT1C+4*NDF+NBSET*NDF
ITOP=DROL+NORBS
CTJL WRITE(NOUT,2012) ITOP,DRTTOP
C2012 FORMAT(/' THERE ARE ',I5,' WORDS NEEDED ',I5,' AVAILABLE')
CTJL IF (ITOP .GT. DRTTOP) THEN
IF (ITOP .GT. INTOWP(MAXCOR)) THEN
WRITE(NOUT,1012) ITOP,INTOWP(MAXCOR)
CALL MABORT
1012 FORMAT(/' FOR DRT ARRAYS, PROGRAM REQUESTS ',I8,' WORDS.'
1 /' ONLY ',I8,' ARE AVAILABLE. INCREASE MAXCOR')
END IF
CALL ZERO(IZ,ITOP)
C
CALL GETDRT(IZ(KADD),IZ(LADD),IZ(IJADD),IZ(IJGRP),IZ(ORBTBF),
1IZ(IOUT),IZ(ORBSYM),IZ(JCODE),NGROUP)
CALL ALLOC(IZ(ORBTBF),IZ(JCODE),IZ(IJORD),IZ(IOFF),IZ(IJDEP))
C
IF (ITCSCF .EQ. 1) IJIND=IJIND+2
IJIND2=IJIND
IJIND3=IJIND2+NDF
C
C READ IN DATA FOR SHELL TYPES
C
CALL WREADW(IT47,FOCC,INTOWP(5),IA47(104),JUNK)
CALL WREADW(IT47,NSORB,5,IA47(105),JUNK)
WRITE(ICHK,1050) (FOCC(III), III=1,5), (NSORB(JJJ),JJJ=1,5)
1050 FORMAT(/' FOCC:',5F5.3/' NSORB:',5I5)
CALL REGIST
C
C ALLOCATE CORE FOR PRELIMINARY ARRAYS
C
EIG = IADTWP(ITOP)
CTJL EIG=1
OCC=EIG+NORBS
ALPHA=OCC+NORBS
BETA=ALPHA+NUMIJ
EPS=BETA+NUMIJ
VEC=EPS+NUMIJ
SCR=VEC+NORBS*NORBS
TOP=SCR+NORBS*NORBS
CALL ZERO(Z(EIG),TOP-EIG)
C
C GET SOME ARRAYS FROM IT47 AND ROTATE TO DRT ORDER
C
CALL READ47(IA47,IZ(IOFF),IZ(DROL),IZ(ORBTBF),Z(EIG),Z(OCC),
1Z(ALPHA),Z(BETA),Z(EPS),Z(VEC),Z(SCR))
C
C GET DERIVATIVE INTEGRALS FROM TAPE42; TRANSFORM TO MO BASIS
C
SS=SCR
SCR1=SS+NUMIJ
SCR2=SCR1+NUMIJ
BUF=SCR2+NUMIJ
ITOP=BUF+NDF*NUMIJ*NBSET
IF (ITOP .GT. MAXCOR) THEN
WRITE(NOUT,1020) ITOP,MAXCOR
CALL MABORT
1020 FORMAT(/' REQUIRE ',I8,' WORDS OF CORE FOR DERMAT.'
1 /' ONLY ',I8,' WORDS ARE AVAILABLE.')
END IF
CALL ZERO(Z(SS),ITOP-SS)
IF(ITCSCF.EQ.1) THEN
CALL DRMAT2(Z(VEC),Z(SCR1),Z(SCR2),Z(SS),Z(BUF),Z(BUF),
1IZ(IOFF),IZ(JT1C))
ELSE
CALL DERMAT(Z(VEC),Z(SCR1),Z(SCR2),Z(SS),Z(BUF),Z(BUF),
1IZ(IOFF),IZ(JT1C))
END IF
C
C CONSTRUCT DERIV FOCK MATRIX
C
CTJL EPA=VEC
EPA=SS
C
C LSTEPA IS FOR THE NBSET DERIV LAGRANGIAN FOR CI FIRST
C (LENGTH NUMIJ)
C
CTJL
NEPA = EPA
C IF(ITCSCF.EQ.1) THEN
HA11 = EPA
HA22 = HA11 + NDF
HA12 = HA22 + NDF
EPA = HA12 + NDF
C END IF
CTJL
LSTEPA=EPA
TA=EPA+NORBS*NORBS
HA=TA+NUMIJ
BUF=HA+NUMIJ
ITOP=BUF+NBSET*NUMIJ
CALL ZERO(Z(NEPA),ITOP-NEPA)
C
C IF TCSCF-CI GRADIENT CALCULATION CALL FAMAT2.
C
IF(ITCSCF.EQ.1) THEN
CALL FAMAT2(Z(EPA),Z(TA),Z(HA),Z(BUF),IZ(IOFF),IZ(JT1C),
1 IZ(IOUT),IZ(DROL),Z(LSTEPA),Z(ALPHA),Z(BETA))
CALL HAMAT(Z(HA),Z(BUF),IZ(IOFF),IZ(JT1C),IZ(IOUT),IZ(DROL),
1 Z(HA11),Z(HA22),Z(HA12))
ELSE
CALL FAMAT(Z(EPA),Z(TA),Z(HA),Z(BUF),IZ(IOFF),IZ(JT1C),
1 IZ(IOUT),IZ(DROL),Z(LSTEPA))
END IF
C
C CONSTRUCT A AND B0 MATRICIES IN 'CC' AND SOLVE A*U=B0
C
C
C THE EXTRA ARRAYS ECIJA(NUMIJ,NDF),BOX(NDF),X(NDF)
C ARE ALLOCATED FOR CONVENIENCE OVER THE TOP OF SOME OF THESE
C ARRAYS FOR CI FIRST
C ( U(NORBS,NORBS) IS STILL UNUSED IN CI FIRST)
C
CTJL LG=EPA
CTJL U=LG+NORBS*NORBS
CTJL SS=U+NORBS*NORBS
CTJL W=SS+NUMIJ*NDF
CTJL ECIJA=W
CTJL BOX=W+NUMIJ*NDF
CTJL X=W
CTJL
EX = EPA + NORBS*NORBS
EX2 = EX + IJIND
RS = EX2 + IJIND
EAVF = RS + (NUMDEP)*NDF
DIP = EAVF + NUMIJ
U = DIP + NUMIJ*3
CTJL
CTJL U=EPA+NORBS*NORBS
LG=U
SS=LG+NORBS*NORBS
W=SS+NUMIJ*NDF
BOX=W
X=BOX+NDF
ZETA=W+NORBS*NORBS*NDF
CC=ZETA+NUMIJ*NORBS
C=CC+IJIND*IJIND
INTS=CC+IJIND*IJIND3
BUF=INTS+NMAX
E11=BUF+NORBS*NORBS
E22=E11+NORBS*NORBS
E12=E22+NORBS*NORBS
ITOP=E12+NORBS*NORBS
IF (ITOP .GT. MAXCOR) THEN
WRITE(NOUT,1030) ITOP,MAXCOR
CALL MABORT
1030 FORMAT(/' PROGRAM REQUESTED ',I8,' WORDS BEFORE B0MAT.'
1 /' THERE ARE ONLY ',I8,' WORDS AVAILABLE.')
END IF
CTJL
CALL ZERO(Z(EX),ITOP-EX)
CTJL
CALL B0MAT(Z(ALPHA),Z(BETA),Z(EPS),Z(EPA),Z(U),Z(SS),Z(W),
1Z(ZETA),Z(CC),Z(OCC),Z(EIG),Z(INTS),Z(BUF),IZ(IJORD),IZ(IOFF),
2IZ(KADD),IZ(LADD),IZ(IJGRP),IZ(IJADD),IZ(ORBSYM),IZ(ORBTBF),
3IZ(JCODE),IZ(JT1C),Z(E11),Z(E22),Z(E12),Z(LG),Z(BOX),
4Z(C),Z(X),IZ(IOUT),Z(EX),Z(RS),IZ(IJDEP),Z(VEC),Z(DIP),Z(EAVF),
5Z(LSTEPA),Z(EX2),Z(HA11),Z(HA22),Z(HA12))
IF (ICIT.EQ.2.OR.ICIT.EQ.4) RETURN
U=1
W=U+NORBS*NORBS*NDF
EPA=U
SA=EPA+NORBS*NORBS*NDF
UAWB=W+NORBS*NORBS*NDF
SAEB=UAWB+NDF*NDF
DTOT=SAEB+NDF*NDF
ITOP=DTOT+NDF*NDF
IF (ITOP .GT. MAXCOR) THEN
WRITE(NOUT,1031) ITOP,MAXCOR
1031 FORMAT(/' FOR FINAL ',I8,' WORDS ARE REQUIRED.'
1 /' ONLY ',I8,' WORDS AVAILABLE.')
CALL MABORT
END IF
CALL ZERO(Z,ITOP)
CALL FINAL(Z(U),Z(W),Z(EPA),Z(SA),Z(UAWB),Z(SAEB),Z(DTOT),
1IZ(JT1C),IZ(IOFF))
RETURN
END
SUBROUTINE REGIST
IMPLICIT INTEGER (A-Z)
REAL*8 FOCC
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /DIMSG/ SYMORB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
COMMON /POINT/ FOCC(5),IPOINT(5),JPOINT(5),NSORB(5)
COMMON /FUNCS/ IOCC,JOCC,KOCC,NTYPES,NBSET,NAT
COMMON /OCCS/ NSPE,NSA,NSB,NALP,NOP,NDOC,LFERM,NUOC,IJIND,IJIND3
C
CTJL WRITE(ICHK,2222)
C2222 FORMAT(/' IN REGIST')
IPOINT(1)=IOCC+1
JPOINT(1)=1
DO 10 I=2,NTYPES+1
JPOINT(I)=JPOINT(I-1)+NSORB(I-1)
10 IPOINT(I)=IPOINT(I-1)+NSORB(I)
IT1=NTYPES+1
WRITE(*,101)
WRITE(*,99) (IPOINT(I), I=1,IT1)
WRITE(*,102)
WRITE(*,99) (JPOINT(I), I=1,IT1)
99 FORMAT(2X,5I5)
101 FORMAT(' THE IPOINT ARRAY:')
102 FORMAT(' THE JPOINT ARRAY:')
RETURN
END
SUBROUTINE MOCONV(SA,NNA,SM,NNM,EAO,U,T)
IMPLICIT REAL*8 (A-H,O-Z)
INTEGER P,Q,PQ
DIMENSION SA(NNA),SM(NNM),EAO(NBF,NORBS),U(NORBS),T(NNA)
COMMON /DIMSG/ ISYMRB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
C
A0=0.0D+00
A1=1.0D+00
A1S2=0.50D+00
DO 101 IJ=1,NNA
101 T(IJ)=SA(IJ)
DO 102 IJ=1,NNM
102 SM(IJ)=A0
C
PQ=0
DO 40 P=1,NBF
DO 5 II=1,NORBS
5 U(II)=A0
E=A1
DO 20 Q=1,P
PQ=PQ+1
IF (P .EQ. Q) E=A1S2
F=T(PQ)*E
DO 10 J=1,NORBS
10 U(J)=U(J)+EAO(Q,J)*F
20 CONTINUE
IJ=0
DO 30 I=1,NORBS
U1I=U(I)
DO 25 J=1,I
IJ=IJ+1
SM(IJ)=SM(IJ)+U1I*EAO(P,J)+U(J)*EAO(P,I)
25 CONTINUE
30 CONTINUE
40 CONTINUE
RETURN
END
SUBROUTINE READ47(IA47,IOFF,DROL,ORBTBF,EIG,OCC,ALPHA,BETA,
1EPS,VEC,SCR)
IMPLICIT REAL*8 (A-H,O-Z)
INTEGER IOFF(NUMIJ),ORBTBF(NORBS),IA47(192),DROL(NORBS),IREP(2)
DIMENSION EIG(NORBS),OCC(NORBS),ALPHA(NUMIJ),BETA(NUMIJ)
DIMENSION EPS(NUMIJ),VEC(NORBS,NORBS),SCR(2,NORBS)
EQUIVALENCE (IREP(1),REPN)
COMMON /REN/ REPNUC
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /DIMSG/ ISYMRB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
COMMON /IEXT/ IPRINT,IGRP,ICIDIP
C
C READ DATA FROM IT47
CTJL WRITE(ICHK,2222)
C2222 FORMAT(/' IN READ47')
IREP(1)=IA47(12)
IREP(2)=IA47(13)
REPNUC=REPN
WRITE(ICHK,3333)REPNUC
WRITE(NOUT,3333) REPNUC
3333 FORMAT(/' THE NUCLEAR REPULSION ENERGY FROM TAPE47 =',F20.10)
CALL WREADW(IT47,EIG,INTOWP(NORBS),IA47(103),JUNK)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,101) 'EIG '
WRITE(NOUT,102) (EIG(III),III=1,NORBS)
END IF
C
CALL WREADW(IT47,ALPHA,INTOWP(NUMIJ),IA47(106),JUNK)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,101) 'ALPHA'
CALL PRINT(ALPHA,NUMIJ,NORBS,NOUT)
END IF
C
CALL WREADW(IT47,BETA,INTOWP(NUMIJ),IA47(107),JUNK)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,101) 'BETA '
CALL PRINT(BETA,NUMIJ,NORBS,NOUT)
END IF
C
NORBSQ=NORBS*NORBS
CALL WREADW(IT47,VEC,INTOWP(NORBSQ),IA47(110),JUNK)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,101) 'VEC '
CALL MATOUT(VEC,NORBS,NORBS,NORBS,NORBS,NOUT)
END IF
C
CALL WREADW(IT47,EPS,INTOWP(NUMIJ),IA47(111),JUNK)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,101) 'EPS '
CALL PRINT(EPS,NUMIJ,NORBS,NOUT)
END IF
C
CALL WREADW(IT47,SCR,INTOWP(2*NORBS),IA47(113),JUNK)
DO 301 I=1,NORBS
301 OCC(I)=SCR(1,I)+SCR(2,I)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,101) 'OCC '
WRITE(NOUT,102) (OCC(III),III=1,NORBS)
END IF
C
CALL WREADW(IT47,DROL,NORBS,IA47(117),JUNK)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,101) ' DROL '
WRITE(NOUT,104) (DROL(III),III=1,NORBS)
WRITE(NOUT,*) ' ORBTBF ',ORBTBF
END IF
C
C RE-ORDER TO DRT ORDERING
CALL ORDER(EIG,SCR,ORBTBF)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,103) 'EIG '
WRITE(NOUT,102) (EIG(III),III=1,NORBS)
END IF
C
CALL ORDER(OCC,SCR,ORBTBF)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,103) 'OCC '
WRITE(NOUT,102) (OCC(III),III=1,NORBS)
END IF
C
CALL ORDER1(ALPHA,SCR,IOFF,ORBTBF)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,103) 'ALPHA'
CALL PRINT(ALPHA,NUMIJ,NORBS,NOUT)
END IF
C
CALL ORDER1(BETA,SCR,IOFF,ORBTBF)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,103) 'BETA '
CALL PRINT(BETA,NUMIJ,NORBS,NOUT)
END IF
C
CALL ORDER2(VEC,SCR,ORBTBF)
IF (IAND(IPRINT,2) .NE. 0) THEN
WRITE(NOUT,103) 'VEC '
CALL MATOUT(VEC,NORBS,NORBS,NORBS,NORBS,NOUT)
END IF
C
101 FORMAT(3X,A5,' ARRAY AS READ FROM TAPE47:')
102 FORMAT(5F15.6)
103 FORMAT(3X,A5,' ARRAY AFTER RE-ORDERING TO DRT:')
104 FORMAT(10I5)
RETURN
END
SUBROUTINE ORDER(A,SCR,ORBTBF)
IMPLICIT REAL*8 (A-H,O-Z)
INTEGER ORBTBF(NORBS)
DIMENSION A(NORBS),SCR(NORBS)
COMMON /DIMSG/ ISYMRB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
C
DO 101 I=1,NORBS
SCR(I)=A(I)
101 A(I)=0.0D+00
C
DO 102 IOR=1,NORBS
IBF=ORBTBF(IOR)
CTJL
CTJL WRITE(*,*) ' IOR,IBF ',IOR,IBF
102 A(IOR)=SCR(IBF)
RETURN
END
SUBROUTINE ORDER1(A,SCR,IOFF,ORBTBF)
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION A(NUMIJ),SCR(NUMIJ)
INTEGER ORBTBF(NORBS),IOFF(NUMIJ)
COMMON /DIMSG/ ISYMRB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
C
DO 101 IJ=1,NUMIJ
SCR(IJ)=A(IJ)
101 A(IJ)=0.0D+00
C
IJ=0
DO 102 IOR=1,NORBS
IBF=ORBTBF(IOR)
DO 102 JOR=1,IOR
IJ=IJ+1
JBF=ORBTBF(JOR)
IBM=MAX0(IBF,JBF)
JBM=MIN0(IBF,JBF)
IJBF=IOFF(IBM)+JBM
102 A(IJ)=SCR(IJBF)
RETURN
END
SUBROUTINE ORDER2(A,SCR,ORBTBF)
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION A(NORBS,NORBS),SCR(NORBS,NORBS)
INTEGER ORBTBF(NORBS)
COMMON /DIMSG/ ISYMRB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
C
DO 101 I=1,NORBS
DO 101 J=1,NORBS
SCR(I,J)=A(I,J)
101 A(I,J)=0.0D+00
C
DO 102 IOR=1,NORBS
IBF=ORBTBF(IOR)
DO 102 J=1,NORBS
102 A(J,IOR)=SCR(J,IBF)
C
RETURN
END
SUBROUTINE DERMAT(VEC,SCR1,SCR2,SS,BUF1,BUF2,IOFF,JT1C)
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION VEC(NORBS,NORBS),SCR1(NUMIJ),SCR2(NUMIJ),
1BUF1(NUMIJ,NDF),BUF2(NUMIJ,NDF,NBSET),SS(NUMIJ)
INTEGER IOFF(NUMIJ),JT1C(1)
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /DIMSG/ ISYMRB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
COMMON /FUNCS/ IOCC,JOCC,KOCC,NTYPES,NBSET,NAT
COMMON /LOC42/ IA42(100),IBF2AT(284)
COMMON /IEXT/ IPRINT,IGRP,ICIDIP
C
CTJL WRITE(ICHK,2222)
C2222 FORMAT(/' IN DERMAT')
CALL RFILE(IT94)
CIBM CALL SREW(IT94)
CALL WREADW(IT42,IBF2AT,NORBS,IA42(11),JUNK)
C
C READ IN IT42 DATA; TRANSFORM TO MO BASIS; STORE ON IT94
C
C READ S DERIVATIVE INTEGRALS
CALL WREADW(IT42,BUF1,INTOWP(NUMIJ*3),IA42(12),JUNK)
CALL SAMAT(BUF1,NUMIJ,SS,NUMIJ,VEC,IOFF,SCR1,SCR2,JT1C)
C
C READ H DERIVATIVE INTEGRALS
CALL WREADW(IT42,BUF1,INTOWP(NUMIJ*NDF),IA42(14),JUNK)
IS=JT1C(NDF)+INTOWP(NUMIJ)
DO 107 IABC=1,NDF
IF (IAND(IPRINT,4) .NE. 0) THEN
WRITE(NOUT,1001) IABC
1001 FORMAT(/' THE HA MATRIX FOR DEGREE OF FREEDOM ',I5)
CALL PRINT(BUF1(1,IABC),NUMIJ,NORBS,NOUT)
END IF
CALL MOCONV(BUF1(1,IABC),NUMIJ,SS,NUMIJ,VEC,SCR1,SCR2)
JT1C(IABC+NDF)=IS
CALL WWRITW(IT94,SS,INTOWP(NUMIJ),IS,IS)
IF (IAND(IPRINT,4) .NE. 0) THEN
WRITE(NOUT,1002) IABC
1002 FORMAT(/' THE HM MATRIX FOR DEGREE OF FREEDOM ',I5)
CALL PRINT(SS,NUMIJ,NORBS,NOUT)
WRITE(NOUT,1003) IABC,JT1C(IABC+NDF),IS
1003 FORMAT(/' HM FOR DEGREE ',I5,' WRITTEN TO WORD ',I8,
1 ' NEXT WORD IS ',I8)
END IF
107 CONTINUE
C
C READ 2E DERIVATIVE INTEGRALS (T MATRIX)
CTJL WRITE(ICHK,*) ' IA42(17),NBSET,NDF,NUMIJ = ',
CTJL 1 IA42(17),NBSET,NDF,NUMIJ
CALL WREADW(IT42,BUF2,INTOWP(NBSET*NDF*NUMIJ),IA42(17),JUNK)
IJT=2*NDF
DO 108 ISET = 1,NBSET
DO 108 IABC = 1,NDF
IF (IAND(IPRINT,8) .NE. 0) THEN
WRITE(NOUT,1004) ISET,IABC
1004 FORMAT(/' THE TA MATRIX FOR SET ',I5,' DEGREE ',
* I5)
CALL PRINT(BUF2(1,IABC,ISET),NUMIJ,NORBS,NOUT)
END IF
CALL MOCONV(BUF2(1,IABC,ISET),NUMIJ,SS,NUMIJ,VEC,SCR1,
* SCR2)
IJT=IJT+1
JT1C(IJT)=IS
CALL WWRITW(IT94,SS,INTOWP(NUMIJ),IS,IS)
IF (IAND(IPRINT,8) .NE. 0) THEN
WRITE(NOUT,1005) ISET,IABC
1005 FORMAT(/' THE TM MATRIX FOR SET ',I5,' DEGREE ',
* I5)
CALL PRINT(SS,NUMIJ,NORBS,NOUT)
WRITE(NOUT,1006) IABC,IJT,JT1C(IJT),IS
1006 FORMAT(/' TM FOR DEGREE ',I5,' IN JT1C ',I5/
1 ' WRITTEN TO WORD',I5,' NEXT WORD IS ',I8)
END IF
108 CONTINUE
RETURN
END
SUBROUTINE SAMAT(SA,NNA,SS,NNM,VEC,IOFF,U,T,JT1C)
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION SA(NNA,NDF),SS(NNM),VEC(NORBS,NORBS),U(1),T(1)
INTEGER IOFF(NUMIJ),JT1C(1)
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /DIMSG/ ISYMRB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
COMMON /FUNCS/ IOCC,JOCC,KOCC,NTYPES,NBSET,NAT
COMMON /LOC42/ IA42(100),IBF2AT(284)
COMMON /IEXT/ IPRINT,IGRP,ICIDIP
DATA ZERO,ONE / 0.0D+00 , 1.0D+00 /
1 FORMAT(//,2X,' SA (MO BASIS) MATRIX, IABC = ',I5,' IXYZ = ',I5/)
C
C TRANSFORM SA INTEGRALS FROM AO TO MO BASIS
WRITE(ICHK,2222)
2222 FORMAT(/' IN SAMAT')
IS=1
KABC=0
IF (IAND(IPRINT,4) .NE. 0) THEN
DO 1010 IABC=1,3
WRITE(NOUT,1011) IABC
1011 FORMAT(/' THE S MATRIX AS READ FROM 42 FOR XYZ = ',I5)
CALL PRINT(SA(1,IABC),NUMIJ,NORBS,NOUT)
1010 CONTINUE
WRITE(NOUT,1012) (IBF2AT(III), III=1,NORBS)
1012 FORMAT(/' IBF2AT:',10I5)
END IF
C
DO 105 IABC=1,NAT
DO 104 IXYZ=1,3
KABC=KABC+1
C
DO 101 I=1,NUMIJ
101 SS(I)=ZERO
C
DO 103 I=1,NORBS
IA=IOFF(I)
DO 102 J=1,I
IF(IBF2AT(I).NE.IABC.AND.IBF2AT(J).NE.IABC)
* GO TO 102
IJ=IA+J
SX=SA(IJ,IXYZ)
IF(IBF2AT(I).NE.IABC) SX=-SX
SS(IJ)=SX
102 CONTINUE
103 CONTINUE
C
IF (IAND(IPRINT,4) .NE. 0) THEN
WRITE(NOUT,1001) KABC
1001 FORMAT(/' THE SA MATRIX FOR DEGREE OF FREEDOM',I5)
CALL PRINT(SS,NUMIJ,NORBS,NOUT)
END IF
C
CALL MOCONV(SS,NNM,SS,NNM,VEC,U,T)
JT1C(KABC)=IS
CALL WWRITW(IT94,SS,INTOWP(NUMIJ),IS,IS)
C
IF (IAND(IPRINT,4) .NE. 0) THEN
WRITE(NOUT,1002) KABC
1002 FORMAT(/' THE SM MATRIX FOR DEGREE OF FREEDOM',I5)
CALL PRINT(SS,NUMIJ,NORBS,NOUT)
WRITE(NOUT,1003) KABC,JT1C(KABC),IS
1003 FORMAT(/' MO S MATRIX ',I5,' WRITTEN TO POSITION ',I8,' N
*EXT POSITION ',I8)
END IF
104 CONTINUE
105 CONTINUE
C
RETURN
END
SUBROUTINE FAMAT(EPA,TA,HA,BUF,IOFF,JT1C,IOUT,DROL,LSTEPA)
IMPLICIT REAL*8 (A-H,O-Z)
INTEGER IOFF(NUMIJ),JT1C(1),IOUT(NORBS),DROL(NORBS)
DIMENSION EPA(NORBS,NORBS),TA(NUMIJ),HA(NUMIJ),BUF(NUMIJ,NBSET)
REAL*8 LSTEPA(NUMIJ)
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /DIMSG/ ISYMRB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
COMMON /POINT/ FOCC(5),IPOINT(5),JPOINT(5),NSORB(5)
COMMON /FUNCS/ IOCC,JOCC,KOCC,NTYPES,NBSET,NAT
COMMON /IEXT/ IPRINT,IGRP,ICIDIP
COMMON /CALCJ/ ICALT,IDERT,ICIT
C
WRITE(ICHK,2222)
2222 FORMAT(/' IN FAMAT')
NORBSQ=NORBS*NORBS
IHA=JT1C(NDF+1)
IEA=2*NDF+NBSET*NDF
ISEA=JT1C(IEA)+INTOWP(NUMIJ)
DO 1 IDF=1,NDF
IEA=IEA+1
DO 10 I=1,NORBS
DO 10 J=1,NORBS
10 EPA(I,J)=0.0D+00
C
CALL WREADW(IT94,HA,INTOWP(NUMIJ),IHA,IHA)
IF (IAND(IPRINT,32) .NE. 0) THEN
WRITE(NOUT,1101) IDF,IHA
1101 FORMAT(/' HA FOR DEGREE OF FREEDOM ',I5,' IHA=',I8)
CALL PRINT(HA,NUMIJ,NORBS,NOUT)
END IF
DO 2 IBSET=1,NBSET
ITA=2*NDF+(IBSET-1)*NDF+IDF
CALL WREADW(IT94,TA,INTOWP(NUMIJ),JT1C(ITA),JUNK)
IF (IAND(IPRINT,32) .NE. 0) THEN
WRITE(NOUT,1102) IDF,ITA,JT1C(ITA)
1102 FORMAT(/' TA FOR DEGREE ',I5,' ITA=',I8,' JT1C=',I8)
CALL PRINT(TA,NUMIJ,NORBS,NOUT)
END IF
F=FOCC(IBSET)/(2.0D+00)
CTJL WRITE(*,*) ' NBSET,OCC ',IBSET,FOCC(IBSET)
DO 2 J=1,NUMIJ
CTJL BUF(J,IBSET)=TA(J)
BUF(J,IBSET)=HA(J)*F+TA(J)
C IF(IDF.EQ.1.OR.IDF.EQ.3.AND.IBSET.EQ.2.OR.IBSET.EQ.3) THEN
C IF(BUF(J,IBSET).GT.1.0D-6) THEN
C WRITE(*,*) ' J,IDF ',J,IDF
C WRITE(*,*) ' H,F,T,EA ',HA(J),F,TA(J),BUF(J,IBSET)
C END IF
C END IF
2 CONTINUE
C
DO 3 ITYP=1,NTYPES
IMIN=JPOINT(ITYP)
IMAX=JPOINT(ITYP+1)-1
CTJL IF(IDF.EQ.1) THEN
CTJL WRITE(*,*) ' ITYP,IMIN,IMAX ',ITYP,IMIN,IMAX
CTJL END IF
DO 3 IYY=IMIN,IMAX
IBF=DROL(IYY)
IORB=IOUT(IBF)
DO 3 JYY=1,NORBS
JBF=DROL(JYY)
JORB=IOUT(JBF)
CTJL IF(IDF.EQ.1) THEN
CTJL WRITE(*,*) ' IBF,IORB,JBF,JORB ',IBF,IORB,JBF,JORB
CTJL END IF
IJMN=MIN0(IORB,JORB)
IJMX=MAX0(IORB,JORB)
IJ=IOFF(IJMX)+IJMN
C3 EPA(IORB,JORB)=BUF(IJ,ITYP)
EPA(IORB,JORB)=BUF(IJ,ITYP)
C IF(IDF.EQ.1.OR.IDF.EQ.3.AND.ITYP.EQ.2.OR.ITYP.EQ.3) THEN
C IF(EPA(IORB,JORB).GT.1.0D-6) THEN
C WRITE(*,*) ' IDF,I,J,EPA ',IDF,IORB,JORB,EPA(IORB,JORB)
C END IF
C END IF
3 CONTINUE
C
JT1C(IEA)=ISEA
CALL WWRITW(IT94,EPA,INTOWP(NORBS*NORBS),ISEA,ISEA)
IF (IAND(IPRINT,32) .NE. 0) THEN
WRITE(NOUT,1103) IDF,IEA,JT1C(IEA)
1103 FORMAT(/' EPA FOR DEGREE ',I5,' IEA=',I8,' JT1C=',
* I8)
CALL MATOUT(EPA,NORBS,NORBS,NORBS,NORBS,NOUT)
END IF
1 CONTINUE
C
C CODE FOR NBSET EPA FOR CI FIRST
C
CTJL IF (ICIT.EQ.1) RETURN
CALL RFILE(IT96)
ISEA=1
IADHA=JT1C(NDF+1)
IADTA=JT1C(2*NDF+(NBSET-1)*NDF+1)
DO 312 IDF=1,NDF
CALL WREADW(IT94,HA,INTOWP(NUMIJ),IADHA,IADHA)
CALL WREADW(IT94,TA,INTOWP(NUMIJ),IADTA,IADTA)
DO 311 IJ=1,NUMIJ
LSTEPA(IJ)=HA(IJ)+TA(IJ)
C
311 CONTINUE
CTJL WRITE(*,*) ' IN FAMAT; ISEA = ',ISEA,' BEFORE'
CALL WWRITW(IT96,LSTEPA,INTOWP(NUMIJ),ISEA,ISEA)
CTJL WRITE(*,*) ' IN FAMAT; ISEA = ',ISEA,' AFTER '
IF (IAND(IPRINT,32) .NE. 0) THEN
CTJL IF (IDF.EQ.1) THEN
WRITE(NOUT,1104) IDF
1104 FORMAT(/' LSTEPA FOR DEGREE ',I5)
CALL PRINT(LSTEPA,NUMIJ,NORBS,NOUT)
END IF
312 CONTINUE
RETURN
END
FUNCTION DOT(A,NA,B,NB,N)
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION A(1),B(1)
IAPT=1
IBPT=1
D=0.0
DO 10 I=1,N
D=D+A(IAPT)*B(IBPT)
IAPT=IAPT+NA
IBPT=IBPT+NB
10 CONTINUE
DOT=D
RETURN
END
SUBROUTINE ALLOC(ORBTBF,JCODE,IJORD,IOFF,IJDEP)
IMPLICIT INTEGER (A-Z)
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /DIMSG/ SYMORB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
COMMON /FUNCS/ IOCC,JOCC,KOCC,NTYPES,NBSET,NAT
COMMON /OCCS/ NSPE,NSA,NSB,NALP,NOP,NDOC,LFERM,NUOC,IJIND,IJIND3
COMMON/OCCS2/NUMCOR,NCOR,FDOC,CORDOC,NUMVIR,FVIR,LUOC,NUMDEP,VUOC
COMMON /TYPES/ NTYDOC,NTYUOC
DIMENSION ORBTBF(NORBS),JCODE(NORBS),IJORD(NUMIJ),IOFF(NUMIJ)
DIMENSION IJDEP(NUMIJ)
DIMENSION ITYP(9)
C
CTJL WRITE(ICHK,2222)
C2222 FORMAT(/' IN ALLOC')
CALL IZERO(ITYP,9)
CTJL WRITE(*,*) ' JCODE ',JCODE
C
IOFF(1) = 0
DO 314 I=1,NUMIJ-1
IOFF(I+1) = IOFF(I) + I
314 CONTINUE
C
DO 315 IORB=1,NORBS
NTYP=JCODE(IORB)
IF (NTYP.GT.9 .OR. NTYP.LE.0) THEN
WRITE(NOUT,201) IORB,NTYP
201 FORMAT(/' JCODE(',I3,')=',I4/
1 ' I DO NOT RECOGNIZE THIS TYPE.')
CALL MABORT
END IF
ITYP(NTYP)=ITYP(NTYP)+1
315 CONTINUE
IF (ITYP(1).NE.0 .OR. ITYP(2).NE.0) THEN
WRITE(NOUT,202)
202 FORMAT(/' THERE ARE SOME FZC OR FZV IN THE DRT'/
1 ' I CAN NOT RUN A GRADIENT FROM THIS.')
CALL MABORT
END IF
NUOC=ITYP(4)+ITYP(6)
LFERM=NUOC+1
NDOC=NUOC+ITYP(3)+ITYP(5)
CTJL
NTYDOC = ITYP(3) + ITYP(5)
NTYUOC = ITYP(4) + ITYP(6)
NUMVIR = ITYP(4)
VUOC = NUMVIR*ITYP(6)
FVIR = ITYP(6) + 1
LUOC = FVIR - 1
NUMCOR = ITYP(3)
NCOR = LFERM + NUMCOR - 1
FDOC = LFERM + NUMCOR
IF(NUMCOR.EQ.0) NCOR = -999
CORDOC = ITYP(5)*NUMCOR
NUMDEP = VUOC + CORDOC