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
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
|
SUBROUTINE HCORE (COORD,H,W, WJ,WK,ENUCLR)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
LOGICAL FLDON
INCLUDE 'SIZES'
DIMENSION COORD(3,*),H(*), WJ(N2ELEC), WK(N2ELEC), W(N2ELEC)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
3 /MOLORB/ USPD(MAXORB),DUMY(MAXORB)
4 /KEYWRD/ KEYWRD
COMMON /EULER / TVEC(3,3), ID
COMMON /MULTIP/ DD(107),QQ(107),AM(107),AD(107),AQ(107)
COMMON /CORE / CORE(107)
COMMON /FIELD / EFIELD(3)
COMMON /NUMCAL/ NUMCAL
C COSMO change
LOGICAL ISEPS, USEPS, UPDA
COMMON /ISEPS/ ISEPS, USEPS, UPDA
C end of COSMO change
************************************************************************
C
C HCORE GENERATES THE ONE-ELECTRON MATRIX AND TWO ELECTRON INTEGRALS
C FOR A GIVEN MOLECULE WHOSE GEOMETRY IS DEFINED IN CARTESIAN
C COORDINATES.
C
C ON INPUT COORD = COORDINATES OF THE MOLECULE.
C
C ON OUTPUT H = ONE-ELECTRON MATRIX.
C W = TWO-ELECTRON INTEGRALS.
C ENUCLR = NUCLEAR ENERGY
************************************************************************
CHARACTER*241 KEYWRD, TMPKEY
LOGICAL FIRST,DEBUG
SAVE FIRST, IONE, CUTOFF, DEBUG
DIMENSION E1B(10),E2A(10),DI(9,9), WJD(100), WKD(100)
DATA ICALCN/0/
FIRST=(ICALCN.NE.NUMCAL)
ICALCN=NUMCAL
IF (FIRST) THEN
IONE=1
CUTOFF=1.D10
IF(ID.NE.0)CUTOFF=60.D0
IF(ID.NE.0)IONE=0
DEBUG=(INDEX(KEYWRD,'HCORE') .NE. 0)
*******************************************************************
XF=0.D0
YF=0.D0
ZF=0.D0
TMPKEY=KEYWRD
I=INDEX(TMPKEY,' FIELD(')
IF(I.EQ.0) GOTO 6
C
C ERASE ALL TEXT FROM TMPKEY EXCEPT FIELD DATA
C
TMPKEY(:I)=' '
TMPKEY(INDEX(TMPKEY,')'):)=' '
C
C READ IN THE EFFECTIVE FIELD IN X,Y,Z COORDINATES
C
XF=READA(TMPKEY,I)
I=INDEX(TMPKEY,',')
IF(I.EQ.0) GOTO 5
TMPKEY(I:I)=' '
YF=READA(TMPKEY,I)
I=INDEX(TMPKEY,',')
IF(I.EQ.0) GOTO 5
TMPKEY(I:I)=' '
ZF=READA(TMPKEY,I)
5 CONTINUE
WRITE(6,'(/10X,''THE ELECTRIC FIELD IS'',3F10.5)')XF,YF,ZF
WRITE(6,'(10X,''IN 8*A.U. (8*27.21/0.529 VOLTS/ANGSTROM)'',/)')
6 CONTINUE
EFIELD(1)=XF
EFIELD(2)=YF
EFIELD(3)=ZF
C**********************************************************************
ENDIF
FLDON = .FALSE.
IF ((EFIELD(1).NE.0.0D00).OR.(EFIELD(2).NE.0.0D00).OR.
1 (EFIELD(3).NE.0.0D00)) THEN
FLDCON = 51.4257D00
FLDON = .TRUE.
ENDIF
DO 10 I=1,(NORBS*(NORBS+1))/2
10 H(I)=0.D0
ENUCLR=0.D0
KR=1
DO 110 I=1,NUMAT
IA=NFIRST(I)
IB=NLAST(I)
IC=NMIDLE(I)
NI=NAT(I)
C
C FIRST WE FILL THE DIAGONALS, AND OFF-DIAGONALS ON THE SAME ATOM
C
DO 30 I1=IA,IB
I2=I1*(I1-1)/2+IA-1
DO 20 J1=IA,I1
I2=I2+1
H(I2)=0.D0
IF (FLDON) THEN
IO1 = I1 - IA
JO1 = J1 - IA
IF ((JO1.EQ.0).AND.(IO1.EQ.1)) THEN
HTERME = -0.529177D00*DD(NI)*EFIELD(1)*FLDCON
H(I2) = HTERME
ENDIF
IF ((JO1.EQ.0).AND.(IO1.EQ.2)) THEN
HTERME = -0.529177D00*DD(NI)*EFIELD(2)*FLDCON
H(I2) = HTERME
ENDIF
IF ((JO1.EQ.0).AND.(IO1.EQ.3)) THEN
HTERME = -0.529177D00*DD(NI)*EFIELD(3)*FLDCON
H(I2) = HTERME
ENDIF
ENDIF
20 CONTINUE
H(I2) = USPD(I1)
IF (FLDON) THEN
FNUC = -(EFIELD(1)*COORD(1,I) + EFIELD(2)*COORD(2,I) +
1 EFIELD(3)*COORD(3,I))*FLDCON
H(I2) = H(I2) + FNUC
ENDIF
30 CONTINUE
C
C FILL THE ATOM-OTHER ATOM ONE-ELECTRON MATRIX<PSI(LAMBDA)|PSI(SIGMA)>
C
IM1=I-IONE
DO 100 J=1,IM1
HALF=1.D0
IF(I.EQ.J)HALF=0.5D0
JA=NFIRST(J)
JB=NLAST(J)
JC=NMIDLE(J)
NJ=NAT(J)
CALL H1ELEC(NI,NJ,COORD(1,I),COORD(1,J),DI)
I2=0
DO 40 I1=IA,IB
II=I1*(I1-1)/2+JA-1
I2=I2+1
J2=0
JJ=MIN(I1,JB)
DO 40 J1=JA,JJ
II=II+1
J2=J2+1
40 H(II)=H(II)+DI(I2,J2)
C
C CALCULATE THE TWO-ELECTRON INTEGRALS, W; THE ELECTRON NUCLEAR TERMS
C E1B AND E2A; AND THE NUCLEAR-NUCLEAR TERM ENUC.
C
IF(ID.EQ.0) THEN
CALL ROTATE(NI,NJ,COORD(1,I),COORD(1,J),
1 W(KR), KR,E1B,E2A,ENUC,CUTOFF)
ELSE
KRO=KR
CALL SOLROT(NI,NJ,COORD(1,I),COORD(1,J),
1 WJD, WKD,KR,E1B,E2A,ENUC,CUTOFF)
JJ=0
DO 50 II=KRO,KR-1
JJ=JJ+1
WJ(II)=WJD(JJ)
50 WK(II)=WKD(JJ)
ENDIF
ENUCLR = ENUCLR + ENUC
C
C ADD ON THE ELECTRON-NUCLEAR ATTRACTION TERM FOR ATOM I.
C
I2=0
DO 60 I1=IA,IC
II=I1*(I1-1)/2+IA-1
DO 60 J1=IA,I1
II=II+1
I2=I2+1
60 H(II)=H(II)+E1B(I2)*HALF
DO 70 I1=IC+1,IB
II=(I1*(I1+1))/2
70 H(II)=H(II)+E1B(1)*HALF
C
C ADD ON THE ELECTRON-NUCLEAR ATTRACTION TERM FOR ATOM J.
C
I2=0
DO 80 I1=JA,JC
II=I1*(I1-1)/2+JA-1
DO 80 J1=JA,I1
II=II+1
I2=I2+1
80 H(II)=H(II)+E2A(I2)*HALF
DO 90 I1=JC+1,JB
II=(I1*(I1+1))/2
90 H(II)=H(II)+E2A(1)*HALF
100 CONTINUE
110 CONTINUE
C COSMO change
C A. KLAMT 16.7.91
IF (USEPS) THEN
C The following routine adds the dielectric correction for the electron-core
C interaction to the diagonal elements of H
CALL ADDHCR (H)
C In the following routine the dielectric correction to the core-core-
C interaction is added to ENUCLR
CALL ADDNUC (ENUCLR)
ENDIF
C end of COSMO change
IF( .NOT. DEBUG) RETURN
WRITE(6,'(//10X,''ONE-ELECTRON MATRIX FROM HCORE'')')
CALL VECPRT(H,NORBS)
J=MIN(400,KR)
IF(ID.EQ.0) THEN
WRITE(6,'(//10X,''TWO-ELECTRON MATRIX IN HCORE''/)')
WRITE(6,120)(W(I),I=1,J)
ELSE
WRITE(6,'(//10X,''TWO-ELECTRON J MATRIX IN HCORE''/)')
WRITE(6,120)(WJ(I),I=1,J)
WRITE(6,'(//10X,''TWO-ELECTRON K MATRIX IN HCORE''/)')
WRITE(6,120)(WK(I),I=1,J)
ENDIF
120 FORMAT(10F8.4)
RETURN
END
|
