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
|
************************************************************************
* This file is part of OpenMolcas. *
* *
* OpenMolcas is free software; you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License, v. 2.1. *
* OpenMolcas is distributed in the hope that it will be useful, but it *
* is provided "as is" and without any express or implied warranties. *
* For more details see the full text of the license in the file *
* LICENSE or in <http://www.gnu.org/licenses/>. *
* *
* Copyright (C) 2003, Per-Olof Widmark *
************************************************************************
************************************************************************
* *
* This program tests the runfile utilities. *
* *
*----------------------------------------------------------------------*
* *
* Author: Per-Olof Widmark *
* Written: July 2003 *
* Lund University, Sweden *
* *
************************************************************************
Program TestRF
Use RunFile_data, only: TypDbl, TypInt, TypStr
Implicit None
Integer Mxdata
Parameter (MxData=64)
Logical UseOld
Integer iRc,iOpt
Integer iSeed
Integer Loop
Integer i
Integer nDataA,nDataB
Integer nDataC,nDataD
Integer nDataE,nDataF
Integer nDataAx,nDataBx
Integer nDataCx,nDataDx
Integer nDataEx,nDataFx
Integer RecTypA,RecTypB
Integer RecTypC,RecTypD
Integer RecTypE,RecTypF
Real*8 DataA(MxData)
Real*8 DataB(MxData)
Integer DataC(MxData)
Integer DataD(MxData)
Character*1 DataE(MxData)
Character*1 DataF(MxData)
Real*8 Random_molcas
External Random_molcas
Call Init_LinAlg
Call PrgmInit('TestRF')
Call NameRun('RUNFILE')
UseOld=.false.
If(UseOld) GoTo 500
iSeed=12345
nDataA=0
nDataB=0
nDataC=0
nDataD=0
nDataE=0
nDataF=0
Do i=1,MxData
DataA(i)= 1.0d0*i
DataB(i)=-1.0d0*i
DataC(i)= i
DataD(i)=-i
DataE(i)= Char(64+mod(i,48))
DataF(i)= Char(64+mod(i,48))
End Do
iRc=0
iOpt=0
Do Loop=1,16
If(Random_molcas(iSeed).gt.0.75d0) Then
nDataA=Int((MxData-4)*Random_molcas(iSeed)+4)
Write(*,*) 'Adding A',nDataA
Call dWrRun('Amat',DataA,nDataA)
End If
If(Random_molcas(iSeed).gt.0.75d0) Then
nDataB=Int((MxData-4)*Random_molcas(iSeed)+4)
Write(*,*) 'Adding B',nDataB
Call dWrRun('Bmat',DataB,nDataB)
End If
If(Random_molcas(iSeed).gt.0.75d0) Then
nDataC=Int((MxData-4)*Random_molcas(iSeed)+4)
Write(*,*) 'Adding C',nDataC
Call iWrRun('Cmat',DataC,nDataC)
End If
If(Random_molcas(iSeed).gt.0.75d0) Then
nDataD=Int((MxData-4)*Random_molcas(iSeed)+4)
Write(*,*) 'Adding D',nDataD
Call iWrRun('Dmat',DataD,nDataD)
End If
If(Random_molcas(iSeed).gt.0.75d0) Then
Call NameRun('RUNXXX')
i=Int((MxData-4)*Random_molcas(iSeed)/4)
nDataE=4*i+4
Write(*,*) 'Adding E',nDataE
Call cWrRun('Emat',DataE,nDataE)
Call NameRun('RUNFILE')
End If
If(Random_molcas(iSeed).gt.0.75d0) Then
i=Int((MxData-4)*Random_molcas(iSeed)/4)
nDataF=4*i+4
Write(*,*) 'Adding F',nDataF
Call cWrRun('Fmat',DataF,nDataF)
End If
End Do
500 Continue
Do i=1,MxData
DataA(i)= 0.0d0
DataB(i)= 0.0d0
DataC(i)= 0
DataD(i)= 0
DataE(i)= Char(0)
DataF(i)= Char(0)
End Do
nDataAx=nDataA
nDataBx=nDataB
nDataCx=nDataC
nDataDx=nDataD
nDataEx=nDataE
nDataFx=nDataF
nDataA=0
nDataB=0
nDataC=0
nDataD=0
nDataE=0
nDataF=0
Call ffRun('aMat',nDataA,RecTypA)
Call ffRun('bMat',nDataB,RecTypB)
Call ffRun('cMat',nDataC,RecTypC)
Call ffRun('dMat',nDataD,RecTypD)
Call NameRun('RUNXXX')
Call ffRun('eMat',nDataE,RecTypE)
Call NameRun('RUNFILE')
Call ffRun('fMat',nDataF,RecTypF)
If(UseOld) Then
nDataAx=nDataA
nDataBx=nDataB
nDataCx=nDataC
nDataDx=nDataD
nDataEx=nDataE
nDataFx=nDataF
End If
If(nDataA.ne.nDataAx) Then
Write(*,*) 'nDataA:',nDataA,nDataAx
Stop
End If
If(nDataB.ne.nDataBx) Then
Write(*,*) 'nDataB:',nDataB,nDataBx
Stop
End If
If(nDataC.ne.nDataCx) Then
Write(*,*) 'nDataC:',nDataC,nDataCx
Stop
End If
If(nDataD.ne.nDataDx) Then
Write(*,*) 'nDataD:',nDataD,nDataDx
Stop
End If
If(nDataE.ne.nDataEx) Then
Write(*,*) 'nDataE:',nDataE,nDataEx
Stop
End If
If(nDataF.ne.nDataFx) Then
Write(*,*) 'nDataF:',nDataF,nDataFx
Stop
End If
If(RecTypA.ne.TypDbl) Then
Write(*,*) 'RecTypA:',RecTypA,TypDbl
Stop
End If
If(RecTypB.ne.TypDbl) Then
Write(*,*) 'RecTypB:',RecTypB,TypDbl
Stop
End If
If(RecTypC.ne.TypInt) Then
Write(*,*) 'RecTypC:',RecTypC,TypInt
Stop
End If
If(RecTypD.ne.TypInt) Then
Write(*,*) 'RecTypD:',RecTypD,TypInt
Stop
End If
If(RecTypE.ne.TypStr) Then
Write(*,*) 'RecTypE:',RecTypE,TypStr
Stop
End If
If(RecTypF.ne.TypStr) Then
Write(*,*) 'RecTypF:',RecTypF,TypStr
Stop
End If
If(nDataA.gt.0) Then
Write(*,*) 'Testing A',nDataA
Call dRdRun('amat',DataA,nDataA)
Do i=1,nDataA
If(Abs(DataA(i)-i).gt.1.0d-12) Then
Write(*,*) 'A:',i,DataA(i)
End If
End Do
End If
If(nDataB.gt.0) Then
Write(*,*) 'Testing B',nDataB
Call dRdRun('bmat',DataB,nDataB)
Do i=1,nDataB
If(Abs(DataB(i)+i).gt.1.0d-12) Then
Write(*,*) 'B:',i,DataB(i)
End If
End Do
End If
If(nDataC.gt.0) Then
Write(*,*) 'Testing C',nDataC
Call iRdRun('cmat',DataC,nDataC)
Do i=1,nDataC
If(DataC(i)-i.ne.0) Then
Write(*,*) 'C:',i,DataC(i)
End If
End Do
End If
If(nDataD.gt.0) Then
Write(*,*) 'Testing D',nDataD
Call iRdRun('dmat',DataD,nDataD)
Do i=1,nDataD
If(DataD(i)+i.ne.0) Then
Write(*,*) 'D:',i,DataD(i)
End If
End Do
End If
If(nDataE.gt.0) Then
Call NameRun('RUNXXX')
Write(*,*) 'Testing E',nDataE
Call cRdRun('emat',DataE,nDataE)
Do i=1,nDataE
If(iChar(DataE(i))-64-mod(i,48).ne.0) Then
Write(*,*) 'E:',i,DataE(i)
End If
End Do
Call NameRun('RUNFILE')
End If
If(nDataF.gt.0) Then
Write(*,*) 'Testing F',nDataF
Call cRdRun('fmat',DataF,nDataF)
Do i=1,nDataF
If(iChar(DataF(i))-64-mod(i,48).ne.0) Then
Write(*,*) 'F:',i,DataF(i)
End If
End Do
End If
Call DumpRun(iRc,iOpt)
Stop
End
|
