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
|
Index: grid_bucket.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_bucket.F,v
retrieving revision 1.17
retrieving revision 1.17.2.1
diff -c -r1.17 -r1.17.2.1
*** grid_bucket.F 2000/07/21 01:46:58 1.17
--- grid_bucket.F 2001/11/08 18:23:24 1.17.2.1
***************
*** 1,6 ****
subroutine grid_buckinit(rtdb)
c
! c$Id$
c
implicit none
c
--- 1,6 ----
subroutine grid_buckinit(rtdb)
c
! c$Id$
c
implicit none
c
***************
*** 23,29 ****
external grid_nsub4
external grid_ncubes,grid_lcube,grid_nxyz
integer max_xyz
! parameter (max_xyz=80000)
logical oprint
c
oprint = util_print('quadrature', print_high)
--- 23,30 ----
external grid_nsub4
external grid_ncubes,grid_lcube,grid_nxyz
integer max_xyz
! double precision eps
! parameter (max_xyz=80000,eps=1d-9)
logical oprint
c
oprint = util_print('quadrature', print_high)
***************
*** 67,82 ****
endif
c
do i=1,ntypes
! lcube(i)=grid_lcube(dble(rad_cutoff(1,i)))
! nxyz=grid_nxyz(dble(rad_cutoff(1,i)),lcube(i))
! shft=0
! if(sub4) then
! nsub4=grid_nsub4(nxyz)
! shft=nsub4**3
endif
- ncubes_type(i)=grid_ncubes(dble(rad_cutoff(1,i)),
- , .false.,dum,lcube(i))
- ncubesmx=max(ncubesmx,ncubes_type(i))
enddo
if(ntypes*ncubesmx.gt.max_xyz) then
l_cube=l_cube*2d0
--- 68,87 ----
endif
c
do i=1,ntypes
! if(abs(rad_cutoff(1,i)).gt.eps) then
! lcube(i)=grid_lcube(dble(rad_cutoff(1,i)))
! nxyz=grid_nxyz(dble(rad_cutoff(1,i)),lcube(i))
! shft=0
! if(sub4) then
! nsub4=grid_nsub4(nxyz)
! shft=nsub4**3
! endif
! ncubes_type(i)=grid_ncubes(dble(rad_cutoff(1,i)),
! , .false.,dum,lcube(i))
! ncubesmx=max(ncubesmx,ncubes_type(i))
! else
! ncubes_type(i)=0
endif
enddo
if(ntypes*ncubesmx.gt.max_xyz) then
l_cube=l_cube*2d0
Index: grid_nbfm.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_nbfm.F,v
retrieving revision 1.7
retrieving revision 1.7.2.1
diff -c -r1.7 -r1.7.2.1
*** grid_nbfm.F 2000/09/21 15:23:53 1.7
--- grid_nbfm.F 2001/11/08 18:23:24 1.7.2.1
***************
*** 1,9 ****
integer function grid_nbfm(basis_hand, mcenters,
& ctr_quad, rad_quad, xyz, qxyz,nq,
& ibf, docset, iniz, ifin, zprim,
! . minexp,ldiff,acc_gauss)
c
! C$Id$
c
implicit none
c
--- 1,9 ----
integer function grid_nbfm(basis_hand, mcenters,
& ctr_quad, rad_quad, xyz, qxyz,nq,
& ibf, docset, iniz, ifin, zprim,
! . minexp,ldiff,acc_gauss,iatype_pt_chg)
c
! C$Id$
c
implicit none
c
***************
*** 19,24 ****
--- 19,25 ----
logical docset(*) ! [output]
integer ldiff(*) ! [in]
double precision minexp(*) ! [in]
+ logical iatype_pt_chg(*) ! [in]
c
#include "bas.fh"
c
***************
*** 45,50 ****
--- 46,52 ----
n1 = 0
npt=0
do 400 ictr=1,mcenters
+ if(iatype_pt_chg(ictr)) goto 400
if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2))
& call errquit('Exiting in xc_signf.',11)
***************
*** 139,145 ****
Subroutine xc_make_basis_info(basis_hand, bas_cent_info,
& bas_cset_info, mcenters)
c
! C$Id$
c
implicit none
c
--- 141,147 ----
Subroutine xc_make_basis_info(basis_hand, bas_cent_info,
& bas_cset_info, mcenters)
c
! C$Id$
c
implicit none
c
Index: grid_quadv0b.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_quadv0b.F,v
retrieving revision 1.17
retrieving revision 1.17.2.1
diff -c -r1.17 -r1.17.2.1
*** grid_quadv0b.F 2000/10/17 21:21:04 1.17
--- grid_quadv0b.F 2001/11/08 18:23:24 1.17.2.1
***************
*** 17,23 ****
, nmat, do_scf, do_cpks_l, do_cpks_r,tmat,
, donewbf)
c
! c$Id$
c
implicit none
#include "cgridfile.fh"
--- 17,23 ----
, nmat, do_scf, do_cpks_l, do_cpks_r,tmat,
, donewbf)
c
! c$Id$
c
implicit none
#include "cgridfile.fh"
***************
*** 72,78 ****
mbf_ao=grid_nbfm(AO_bas_han, natoms,
& ictr_buf,rad,xyz,qxyz,nqpts,
& ibf_ao, docset, iniz, ifin, expo,
! & minexp,ldiff,acc_ao_gauss)
if (mbf_ao.eq.0) return
else
if (.not.bas_numcont(AO_bas_han, ncontrset))
--- 72,78 ----
mbf_ao=grid_nbfm(AO_bas_han, natoms,
& ictr_buf,rad,xyz,qxyz,nqpts,
& ibf_ao, docset, iniz, ifin, expo,
! & minexp,ldiff,acc_ao_gauss,iatype_pt_chg)
if (mbf_ao.eq.0) return
else
if (.not.bas_numcont(AO_bas_han, ncontrset))
Index: grid_sphere.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_sphere.F,v
retrieving revision 1.14
retrieving revision 1.14.2.1
diff -c -r1.14 -r1.14.2.1
*** grid_sphere.F 2000/04/26 23:29:09 1.14
--- grid_sphere.F 2001/11/07 20:55:27 1.14.2.1
***************
*** 1,6 ****
logical function grid_insidesp(fnxyz,l_rect,rad)
c
! c$Id$
c
implicit none
integer fnxyz ! [in]
--- 1,6 ----
logical function grid_insidesp(fnxyz,l_rect,rad)
c
! c$Id$
c
implicit none
integer fnxyz ! [in]
***************
*** 311,317 ****
integer function grid_nxyz(rad,l_rect)
implicit none
double precision rad,l_rect
! grid_nxyz=nint((rad+rad)/l_rect)
return
end
integer function grid_nsub4(nxyz)
--- 311,321 ----
integer function grid_nxyz(rad,l_rect)
implicit none
double precision rad,l_rect
! if(rad.gt.1d-9) then
! grid_nxyz=nint((rad+rad)/l_rect)
! else
! grid_nxyz=0d0
! endif
return
end
integer function grid_nsub4(nxyz)
|
