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
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
|
c This routine reads the MOL file and initializes data in /MOL/.
c It should be called only by sb_com_mol(), but its main purpose is
c to recast icore() and dcore() addresses into convenient variables.
c
c Loads primitive coefficients of the basis.
subroutine sb_prim(comppopv,compmemb,nshellatom,nshellprim,
& nshellao,primoff,aooff,alpha,primcoef,
& dpmcoef,nprimao,nprimaol)
implicit none
#include "maxangshell.par"
#include "mol.com"
#include <machsp.com>
integer comppopv(*),compmemb(*),nshellatom(*),
& nshellprim(maxshell,*),nshellao(maxshell,natoms),
& primoff(maxshell,*),aooff(maxshell,*)
double precision alpha(*),primcoef(totprim,*)
integer iip,ikk,ill,iloo,ioo,ijj,
& nprimao(naobasfn),nprimaol(naobasfn),incre
double precision nthres,
& dpmcoef(totprim,naobasfn)
double precision pi,s,tmp,xnorm,ai,aj,dpow
integer
& iorbit,ishell,ishelloff,ishellang,isub,iang,
& iequiv,nsubshell(maxangshell),nshell,iatom,iprimoff,iaooff,
& isubprim,isubao,i,nline,iprim0,iprim1,iprim,iao0,iao1,iao,
& jprim,jprim0,jao0,jprim1,jao1,jao,icount,iequivatom,iunit
character*80 line,molfil
call callstack_push('SB_PRIM')
pi = acos(-1.d0)
nthres=10.d0**(-12.d0)
9000 format(a25,12i5)
9010 format(2i5)
9020 format(4f18.10)
iunit=3
call gfname('MOL',molfil,i)
open(unit=iunit,file=molfil,form='formatted',status='old')
c Set nshellprim and nshellao
rewind(iunit)
read(iunit,'(a)') line
read(iunit,'(a)') line
read(iunit,'(a)') line
read(iunit,'(a)') line
read(iunit,'(a)') line
c iorbit the orbit number
c icount the pointer to compmemb for the current atom of the current orbit
c iatom the atom at that location in compmemb
c iequivatom the current equivalent atom
icount=1
do iorbit=1,compnorb
iatom=compmemb(icount)
icount=icount+1
read(iunit,9000) line,nshell,
& (nsubshell(ishell),ishell=1,nshell)
do iip=1,nshell
end do
read(iunit,'(a)') line
ishellang=0
ishelloff=1
do ishell=1,nshell
c ishelloff=1,2,5,11,21,... (where the first shell of ishellang starts)
c ishellang=1,3,6,10,15,... (1s, 3p, 6d, 10f, etc)
ishelloff=ishelloff+ishellang
ishellang=ishell*(ishell+1)/2
do isub=1,nsubshell(ishell)
read(iunit,9010) isubprim,isubao
do iang=ishelloff,ishelloff+ishellang-1
nshellprim(iang,iatom)=nshellprim(iang,iatom)+isubprim
nshellao(iang,iatom)=nshellao(iang,iatom)+isubao
end do
nline=(isubao-3)/4
if ((isubao-3).gt.(nline*4)) nline=nline+1
nline=(nline+1)*isubprim
do i=1,nline
read(iunit,'(a)') line
end do
end do
end do
c Copy primitive and ao info to equivalent atoms
if (comppopv(iorbit).gt.1) then
do iequiv=2,comppopv(iorbit)
iequivatom=compmemb(icount)
icount=icount+1
do ishell=1,nshellatom(iatom)
nshellprim(ishell,iequivatom)=nshellprim(ishell,iatom)
nshellao(ishell,iequivatom)=nshellao(ishell,iatom)
end do
end do
end if
c end do iorbit=1,compnorb
end do
c Set up primoff and aooff
iprimoff=1
iaooff=1
do iatom=1,natoms
do ishell=1,nshellatom(iatom)
primoff(ishell,iatom)=iprimoff
iprimoff=iprimoff+nshellprim(ishell,iatom)
aooff(ishell,iatom)=iaooff
iaooff=iaooff+nshellao(ishell,iatom)
end do
end do
c Read in the exponents and primitive coefficients (renormalizing them)
rewind(iunit)
read(iunit,'(a)') line
read(iunit,'(a)') line
read(iunit,'(a)') line
read(iunit,'(a)') line
read(iunit,'(a)') line
icount=1
do iorbit=1,compnorb
iatom=compmemb(icount)
read(iunit,9000) line,nshell,
& (nsubshell(ishell),ishell=1,nshell)
read(iunit,'(a)') line
ishellang=0
ishelloff=1
do ishell=1,nshell
ishelloff=ishelloff+ishellang
ishellang=ishell*(ishell+1)/2
c iprim0,iprim1 : the first and last primitives in the current set
c iao0,iao1 : the first and last AOs in the current set
iprim0=primoff(ishelloff,iatom)
iao0=aooff(ishelloff,iatom)
do isub=1,nsubshell(ishell)
read(iunit,9010) isubprim,isubao
iprim1=iprim0+isubprim-1
iao1=iao0+isubao-1
c Read all exponents and coefficients
do iprim=iprim0,iprim1
read(iunit,9020) alpha(iprim),
& (primcoef(iprim,iao),iao=iao0,iao1)
do iao=iao0,iao1
end do
end do
c Renormalize
do iao=iao0,iao1
s=0.d0
dpow=dble(ishell)+0.5d0
do iprim=iprim0,iprim1
ai=alpha(iprim)
do jprim=1,iprim
aj=alpha(jprim)
tmp=primcoef(iprim,iao)
& *primcoef(jprim,iao)
& *(2.d0*sqrt(ai*aj)/(ai+aj))**dpow
s=s+tmp
if (iprim.ne.jprim) s=s+tmp
end do
end do
xnorm=((0.5d0/pi)**(3.d0*0.25d0))/sqrt(s)
dpow=0.5d0*dpow
do iprim=iprim0,iprim1
primcoef(iprim,iao)=primcoef(iprim,iao)
& *xnorm
& *(4.d0*alpha(iprim))**dpow
end do
end do
iao0=iao0+isubao
iprim0=iprim0+isubprim
end do
end do
c Copy to equivalent blocks (given iorbit,ishell)
c This time we have to loop over ALL equivalent atoms since we'll also
c need to fill in the remaining shells of the first atom.
do iequiv=1,comppopv(iorbit)
iequivatom=compmemb(icount)
icount=icount+1
ishellang=0
ishelloff=1
do ishell=1,nshell
ishelloff=ishelloff+ishellang
ishellang=ishell*(ishell+1)/2
iprim0=primoff(ishelloff,iatom)
iao0=aooff(ishelloff,iatom)
do iang=ishelloff,ishelloff+ishellang-1
jprim0=primoff(iang,iequivatom)
jprim1=jprim0+nshellprim(iang,iequivatom)-1
jao0=aooff(iang,iequivatom)
jao1=jao0+nshellao(iang,iequivatom)-1
do jprim=jprim0,jprim1
iprim=(jprim-jprim0)+iprim0
alpha(jprim)=alpha(iprim)
do jao=jao0,jao1
iao=(jao-jao0)+iao0
primcoef(jprim,jao)=primcoef(iprim,iao)
end do
c end do jprim=jprim0,jprim1
end do
c end do iang=ishelloff,ishelloff+ishellang-1
end do
c end do ishell=1,nshell
end do
c end do iequiv=1,comppopv(iorbit)
end do
c end do iorbit=1,compnorb
end do
close(iunit)
c iloo=1
c nprimao(1)=1
c nprimaol(1)=0
do ikk=1,naobasfn
incre=0
do ill=1,totprim
if(abs(primcoef(ill,ikk)) .gt. nthres) then
if(incre .eq.0) then
nprimao(ikk)=ill
nprimaol(ikk)=ill
incre=incre+1
else
nprimaol(ikk)=ill
end if
end if
end do
end do
c if(ill .le. nprimaol(ikk-1)) then
c if(incre .eq.0) then
c nprimao(ikk)=ill
c end if
c incre=incre+1
c iloo=ill
c dpmcoef(iloo,ikk)=primcoef(ill,ikk)
c iloo=iloo+1
c else
c dpmcoef(iloo,ikk)=primcoef(ill,ikk)
c iloo=iloo+1
c end if
c end if
c end do
c nprimaol(ikk)=iloo-1
c write(*,*) ikk,nprimaol(ikk)
c if(ikk .lt. naobasfn) then
c nprimao(ikk+1)=iloo
c end if
c end do
c call putrec(1,'JOBRAC','CCOEFFC',totprim*naobasfn*iintfp
c & ,dpmcoef)
call putrec(1,'JOBARC','NPRIMST',naobasfn,nprimao)
call putrec(1,'JOBARC','NPRIMLT',naobasfn,nprimaol)
call callstack_pop
return
end
|
