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SUBROUTINE BONDS(P)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (NATMS2=MAXPAR*MAXPAR-MAXORB*MAXORB)
DIMENSION P(*)
COMMON/MOLKST/NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON/SCRACH/B(MAXORB,MAXORB),BONDAB(NATMS2)
COMMON/CORE/CORE(107)
COMMON/VECTOR/C(MORB2),EIGS(MAXORB),CBETA(MORB2),EIGB(MAXORB)
COMMON/KEYWRD/KEYWRD
COMMON/DENSTY/PDUMMY(MPACK),PA(MPACK),PB(MPACK)
COMMON/DROHF/SDM(MPACK)
C*********************************************************************
C CALCULATES AND PRINTS THE BOND INDICES AND VALENCIES OF ATOMS
C FOR REFERENCE, SEE "BOND INDICES AND VALENCY", J.C.S.DALTON,
C ARMSTRONG,D.R., PERKINS,P.G. AND STEWART,J.J.P., 838 (1973)
C
C ON INPUT
C P = DENSITY MATRIX, LOWER HALF TRIANGLE, PACKED.
C P IS NOT ALTERED BY BONDS
C
C*********************************************************************
DIMENSION PS(MAXORB,MAXORB),SPINAB(NATMS2),SPNA(NUMATM)
DIMENSION V(NUMATM),FV(NUMATM),SQ(NUMATM),AQ(NUMATM),TQ(NUMATM),
1PM(NUMATM),SP(NUMATM),SD(NUMATM),AUX(NUMATM,NUMATM),PSPIN(MPACK)
2,SPSA(NUMATM),SPSQ(NUMATM)
C DIMENSION DENW(MAXORB,MAXORB)
LOGICAL CI,NCI,KCI
CHARACTER*241 KEYWRD
C
CI=(INDEX(KEYWRD,'C.I.')+INDEX(KEYWRD,'MECI').NE.0)
KCI=(INDEX(KEYWRD,'MICROS').EQ.0)
NCI=(INDEX(KEYWRD,'ROOT')+INDEX(KEYWRD,'OPEN').EQ.0)
NOPN=NOPEN-NCLOSE
NELECS=NCLOSE+NCLOSE+NOPN
WRITE(6,'(2x,''nelecs nclose nopen nopn'',4I5)') NELECS,NCLOSE,
1NOPEN,NOPN
C***** CALCULATE THE DEGREE OF BONDING ************
C
K=0
DO 20 I=1,NORBS
DO 20 J=1,I
K=K+1
B(I,J)=P(K)
20 B(J,I)=P(K)
C
C ******* CALCULATE KAPPA FACTOR FOR UHF OR ROHF ******************
C
IF(INDEX(KEYWRD,'UHF').NE.0) THEN
C****** UHF CASE
ZKAPPA=0.D0
DO 23 N=1,NALPHA
DO 23 M=1,NBETA
SUM=0.D0
DO 27 MU=1,NORBS
L=MU+NORBS*(N-1)
K=MU+NORBS*(M-1)
27 SUM=SUM+C(L)*CBETA(K)
23 ZKAPPA=ZKAPPA+SUM**2
ZKAPPA=1.D0/(ZKAPPA/DBLE(NALPHA+NBETA)+0.5D0)
ELSE
IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN
ZKAPPA=1.0D0
ELSE
C****** ROHF CASE
ZKAPPA=1.D0/(1.D0-(DBLE(NOPN)/DBLE(NELECS))/2.D0)
WRITE(6,'(10X,''ROHF ZKAPPA='',F10.5,2I5)') ZKAPPA,nopen,nclose
ENDIF
ENDIF
IJ=0
DO 60 I=1,NUMAT
A=0.0D00
L=NFIRST(I)
LL=NLAST(I)
DO 40 J=1,I
IJ=IJ+1
K=NFIRST(J)
KK=NLAST(J)
X=0.0D0
DO 30 IL=L,LL
DO 30 IH=K,KK
30 X=X+B(IL,IH)*B(IL,IH)
40 BONDAB(IJ)=X
X=-BONDAB(IJ)
DO 50 J=L,LL
A=A+B(J,J)
50 X=X+2.D0*B(J,J)
V(I)=X
SD(I)=A
60 CONTINUE
C
C
C ***** CALCULATE ACTIVE CHARGE (AQ), SELF CHARGE (SQ), FREE VALENCE(FV)
C TOTAL CHARGE (TQ), MULLIKEN TYPE PROMOTION (PM) AND STATISTICAL
C PROMOTION (SP) ********************************************
C
K=0
DO 65 I=1, NUMAT
DO 65 J=1,I
K=K+1
BONDAB(K)=BONDAB(K)*ZKAPPA
AUX(I,J)=BONDAB(K)
65 AUX(J,I)=BONDAB(K)
DO 70 I=1,NUMAT
DA=0.0D0
DO 80 J=1,NUMAT
80 IF(J.NE.I) DA=DA+AUX(I,J)
AQ(I)=DA
SQ(I)=(AUX(I,I)-DA)/2.D00
FV(I)=V(I)-AQ(I)
TQ(I)=AQ(I)+SQ(I)
PM(I)=SD(I)-CORE(NAT(I))
70 SP(I)=TQ(I)-CORE(NAT(I))
C
C
C ******** OUTPUT *****************
C
C
WRITE(6,'(//)')
WRITE(6,'(1X,10X,51(''* ''),//1X, 10X,''* '',9X,''STATISTICAL POP
+ULATION ANALYSIS'',9X,''* '',//1X,10X,51(''* ''))')
WRITE(6,'(1X//20X,''DEGREES OF BONDING''/)')
CALL VECPRT(BONDAB,NUMAT)
WRITE(6,'(///)')
WRITE(6,'(1X,5X,''SELF-Q'',4X,''ACTIV-Q'',3X,''TOTAL-Q'',3X,''VALE
+NCE'',3X,''FREE-VA'',1X,''STAT.PROM'',1X,''MULL.PROM''//)')
WRITE(6,'(1X,I2,7F10.5/)') (I,SQ(I),AQ(I),TQ(I),V(I),FV(I),SP(I),
+PM(I),I=1,numat)
C****** PERFORM SPIN POPULATION STATISTICAL ANALYSIS
LINEAR=NORBS*(NORBS+1)/2
IF(INDEX(KEYWRD,'UHF').NE.0) GO TO 1000
IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN
WRITE(6,'(1X,''CLOSED SHELL''//)')
RETURN
ELSE
CALL DOPEN(C,NORBS,NORBS,NCLOSE,NOPEN,FRACT)
DO 91 J=1,LINEAR
91 PSPIN(J)=SDM(J)
C WRITE(6,'(1X,''SDM'',10E12.3)')(SDM(J),J=1,LINEAR)
WRITE(6,'(1X,''ROHF''//)')
GO TO 1002
END IF
1000 WRITE(6,'(1X,''UHF ''//)')
DO 90 I=1,LINEAR
90 PSPIN(I)=PA(I)-PB(I)
SUM=0.D0
L=0
DO 100 I=1,NORBS
DO 100 J=1,I
AA=2.D0
IF(I.EQ.J) AA=1.D0
L=L+1
100 SUM=SUM+AA*(PSPIN(L)*P(L))
WRITE(6,'(//)')
WRITE(6,'(10X,''NALPHA-NBETA= '',F10.5,//)') SUM
1002 WRITE(6,'(1X,''OPEN SHELL& UHF CASE''//)')
KK=0
DO 110 I=1,NORBS
DO 110 J=1,I
KK=KK+1
PS(I,J)=PSPIN(KK)
110 PS(J,I)=PSPIN(KK)
WRITE(6,'(1X,10X,51(''* '')//1X,10X,''* '',9X,''STATISTICAL SPIN
+ POPULATION ANALYSIS'',9X,''* '',//1X,10X,51(''* ''))')
C EVALUATE THE CORRESPONDING INACTIVE ATOMIC AND BOND SPIN POPULATIONS
IJ=0
DO 120 I=1,NUMAT
L=NFIRST(I)
LL=NLAST(I)
DO 130 J=1,I
IJ=IJ+1
K=NFIRST(J)
KK=NLAST(J)
X=0.D0
DO 140 IL=L,LL
DO 140 IH=K,KK
140 X=X+B(IL,IH)*PS(IL,IH)
130 SPINAB(IJ)=X
120 CONTINUE
C EVALUATE THE TOTAL ATOMIC SPIN POPULATIONS
K=0
DO 150 I=1,NUMAT
DO 150 J=1,I
K=K+1
AUX(I,J)=SPINAB(K)
150 AUX(J,I)=SPINAB(K)
DO 160 I=1,NUMAT
DA=0.D0
DO 170 J=1,NUMAT
170 IF(J.NE.I) DA=DA+AUX(I,J)
SPSA(I)=DA
SPSQ(I)=AUX(I,I)
160 SPNA(I)=DA+AUX(I,I)
WRITE(6,'(1X//20X,''SELF UNPAIRED AND BOND SPIN POPULATIONS ''/)')
CALL VECPRT(SPINAB,NUMAT)
WRITE(6,'(//)')
WRITE(6,'(10X,'' TOTAL ATOMIC SPIN POPULATIONS''/)')
WRITE(6,'(1X,''ATOM SELF UNCPLD SPIN SHARED UNCPLD SPIN
+ TOTAL UNCPLD SPIN ''///(1X,I3,3F20.5))')(I,SPSQ(I),SPSA(I),
1SPNA(I),I=1,NUMAT)
RETURN
END
SUBROUTINE DOPEN(C,MDIM,NORBS,NDUBL,NSINGL,FRACT)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION C(MDIM,*)
COMMON/DROHF/SDM(MPACK)
C**********************************************************************
C
C DOPEN COMPUTES THE DENSITY MATRIX OF OPEN SHELL ROHF STATE FUNCTIONS
C FROM THE EIGENVECTOR MATRIX AND THE M.O'S OCCUPANCIES
C
C INPUT: C = SQUARE EIGENVECTOR MATRIX C
C NORBS = NUMBER OF ORBITALS
C NDUBL = NUMBER OF DOUBLY OCCUPIED M.O'S (=0 IF UHF)
C NSINGL = NUMBER OF SINGLY OR FRACTIONALLY OCCUPIED M.O'S
C
C EXIT: SDM = ROHF OPEN SHELL DENSITY MATRIX
C
C**********************************************************************
C
C SET UP LIMITS FOR SUMS
C NL1 = BEGINNING OF ONE ELECTRON SUM
C NU1 = END OF THE SAME
C
N2=(NORBS*(NORBS+1))/2
FRAC=FRACT
NL1=NDUBL+1
NU1=NSINGL
L=0
DO 40 I=1,NORBS
DO 30 J=1,I
L=L+1
SUM1=0.D0
DO 20 K=NL1,NU1
20 SUM1=SUM1+C(I,K)*C(J,K)
30 SDM(L)=SUM1*FRAC
40 CONTINUE
RETURN
END
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