1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
|
SUBROUTINE H1ELEC(NI,NJ,XI,XJ,SMAT)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION XI(3),XJ(3),SMAT(9,9), BI(9), BJ(9)
C***********************************************************************
C
C H1ELEC FORMS THE ONE-ELECTRON MATRIX BETWEEN TWO ATOMS.
C
C ON INPUT NI = ATOMIC NO. OF FIRST ATOM.
C NJ = ATOMIC NO. OF SECOND ATOM.
C XI = COORDINATES OF FIRST ATOM.
C XJ = COORDINATES OF SECOND ATOM.
C
C ON OUTPUT SMAT = MATRIX OF ONE-ELECTRON INTERACTIONS.
C
C***********************************************************************
COMMON /BETAS / BETAS(107),BETAP(107),BETAD(107)
COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE
COMMON /BETA3 / BETA3(153)
COMMON /KEYWRD/ KEYWRD
COMMON /EULER / TVEC(3,3), ID
COMMON /VSIPS / VS(107),VP(107),VD(107)
COMMON /NATORB/ NATORB(107)
COMMON /NUMCAL/ NUMCAL
COMMON /UCELL / L1L,L2L,L3L,L1U,L2U,L3U
SAVE SBITS, XJUC
DIMENSION SBITS(9,9), LIMS(3,2), XJUC(3)
CHARACTER*241 KEYWRD
EQUIVALENCE (L1L,LIMS(1,1))
DATA ICALCN/0/
IF(NI.EQ.102.OR.NJ.EQ.102)THEN
IF(SQRT((XI(1)-XJ(1))**2+
1 (XI(2)-XJ(2))**2+
2 (XI(3)-XJ(3))**2) .GT.1.8)THEN
DO 10 I=1,9
DO 10 J=1,9
10 SMAT(I,J)=0.D0
RETURN
ENDIF
ENDIF
IF(ID.EQ.0) THEN
IF (ICALCN.NE.NUMCAL) ICALCN=NUMCAL
CALL DIAT(NI,NJ,XI,XJ,SMAT)
ELSE
IF (ICALCN.NE.NUMCAL) THEN
ICALCN=NUMCAL
DO 20 I=1,ID
LIMS(I,1)=-1
20 LIMS(I,2)= 1
DO 30 I=ID+1,3
LIMS(I,1)=0
30 LIMS(I,2)=0
ENDIF
DO 40 I=1,9
DO 40 J=1,9
40 SMAT(I,J)=0
DO 70 I=L1L,L1U
DO 70 J=L2L,L2U
DO 70 K=L3L,L3U
DO 50 L=1,3
50 XJUC(L)=XJ(L)+TVEC(L,1)*I+TVEC(L,2)*J+TVEC(L,3)*K
CALL DIAT(NI,NJ,XI,XJUC,SBITS)
DO 60 L=1,9
DO 60 M=1,9
60 SMAT(L,M)=SMAT(L,M)+SBITS(L,M)
70 CONTINUE
ENDIF
IF(ITYPE.NE.4) GOTO 80
C
C START OF MNDO, AM1, OR PM3 OPTION
C
II=MAX(NI,NJ)
NBOND=(II*(II-1))/2+NI+NJ-II
IF(NBOND.GT.153)GOTO 90
BI(1)=BETA3(NBOND)*VS(NI)
BI(2)=BETA3(NBOND)*VP(NI)
BI(3)=BI(2)
BI(4)=BI(2)
BJ(1)=BETA3(NBOND)*VS(NJ)
BJ(2)=BETA3(NBOND)*VP(NJ)
BJ(3)=BJ(2)
BJ(4)=BJ(2)
GOTO 90
80 CONTINUE
BI(1)=BETAS(NI)*0.5D0
BI(2)=BETAP(NI)*0.5D0
BI(3)=BI(2)
BI(4)=BI(2)
BI(5)=BETAD(NI)*0.5D0
BI(6)=BI(5)
BI(7)=BI(5)
BI(8)=BI(5)
BI(9)=BI(5)
BJ(1)=BETAS(NJ)*0.5D0
BJ(2)=BETAP(NJ)*0.5D0
BJ(3)=BJ(2)
BJ(4)=BJ(2)
BJ(5)=BETAD(NJ)*0.5D0
BJ(6)=BJ(5)
BJ(7)=BJ(5)
BJ(8)=BJ(5)
BJ(9)=BJ(5)
90 CONTINUE
NORBI=NATORB(NI)
NORBJ=NATORB(NJ)
IF(NORBI.EQ.9.OR.NORBJ.EQ.9) THEN
C
C IN THE CALCULATION OF THE ONE-ELECTRON TERMS THE GEOMETRIC MEAN
C OF THE TWO BETA VALUES IS BEING USED IF ONE OF THE ATOMS
C CONTAINS D-ORBITALS.
DO 100 J=1,NORBJ
DO 100 I=1,NORBI
100 SMAT(I,J)=-2.0D0*SMAT(I,J)*SQRT(BI(I)*BJ(J))
ELSE
DO 110 J=1,NORBJ
DO 110 I=1,NORBI
110 SMAT(I,J)=SMAT(I,J)*(BI(I)+BJ(J))
ENDIF
RETURN
END
|
