Skip to content

Commit 697fd87

Browse files
dyzhengclaude
dyzheng
and
claude
committed
fix: update md_out_syns reference files for CSR format changes
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
1 parent 2ba4878 commit 697fd87

2 files changed

Lines changed: 42 additions & 42 deletions

File tree

‎tests/03_NAO_multik/md_out_syns/result.ref‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
1-
etotref -169.4853759244397
2-
etotperatomref -84.7426879622
3-
totalforceref 9.556956
4-
totalstressref 302.065735
1+
etotref -169.4853760615173
2+
etotperatomref -84.7426880308
3+
totalforceref 9.556958
4+
totalstressref 302.065770
55
CompareSYNS_pass 0
6-
totaltimeref 0.59
6+
totaltimeref 0.61

‎tests/03_NAO_multik/md_out_syns/syns_nao.csr.ref‎

Lines changed: 37 additions & 37 deletions
Original file line numberDiff line numberDiff line change
@@ -43,16 +43,16 @@ Matrix number of S_async(R): 7
4343
0 0 0 64
4444
# CSR values
4545
9.99994945e-01 -7.28653655e-05 1.02200062e-03 -9.02820433e-04 5.29355637e-04 1.86936509e-03
46-
-2.24494551e-03 -1.86758254e-03 7.28653655e-05 9.99990032e-01 7.91370584e-07 -6.99085227e-07
47-
-1.86936509e-03 -3.25104272e-03 5.54063448e-03 4.60928436e-03 -1.02200062e-03 7.91370584e-07
48-
9.99978989e-01 9.80528304e-06 2.24494551e-03 5.54063448e-03 -5.29118095e-03 -5.53535118e-03
49-
9.02820433e-04 -6.99085227e-07 9.80528304e-06 9.99981427e-01 1.86758254e-03 4.60928436e-03
46+
-2.24494551e-03 -1.86758254e-03 7.28653655e-05 9.99990032e-01 7.91370672e-07 -6.99085305e-07
47+
-1.86936509e-03 -3.25104272e-03 5.54063448e-03 4.60928436e-03 -1.02200062e-03 7.91370672e-07
48+
9.99978989e-01 9.80528413e-06 2.24494551e-03 5.54063448e-03 -5.29118095e-03 -5.53535118e-03
49+
9.02820433e-04 -6.99085305e-07 9.80528413e-06 9.99981427e-01 1.86758254e-03 4.60928436e-03
5050
-5.53535118e-03 -3.24224812e-03 5.29355637e-04 -1.86936509e-03 2.24494551e-03 1.86758254e-03
5151
9.99994945e-01 7.28653655e-05 -1.02200062e-03 9.02820433e-04 1.86936509e-03 -3.25104272e-03
52-
5.54063448e-03 4.60928436e-03 -7.28653655e-05 9.99990032e-01 7.91370584e-07 -6.99085227e-07
53-
-2.24494551e-03 5.54063448e-03 -5.29118095e-03 -5.53535118e-03 1.02200062e-03 7.91370584e-07
54-
9.99978989e-01 9.80528304e-06 -1.86758254e-03 4.60928436e-03 -5.53535118e-03 -3.24224812e-03
55-
-9.02820433e-04 -6.99085227e-07 9.80528304e-06 9.99981427e-01
52+
5.54063448e-03 4.60928436e-03 -7.28653655e-05 9.99990032e-01 7.91370672e-07 -6.99085305e-07
53+
-2.24494551e-03 5.54063448e-03 -5.29118095e-03 -5.53535118e-03 1.02200062e-03 7.91370672e-07
54+
9.99978989e-01 9.80528413e-06 -1.86758254e-03 4.60928436e-03 -5.53535118e-03 -3.24224812e-03
55+
-9.02820433e-04 -6.99085305e-07 9.80528413e-06 9.99981427e-01
5656
# CSR column indices
5757
0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7
5858
0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7
@@ -105,39 +105,39 @@ Matrix number of S_async(R): 9
105105

106106
-1 1 1 16
107107
# CSR values
108-
4.85977628e-04 -1.74380919e-03 -2.11178126e-03 1.74214872e-03 1.74380919e-03 -3.16476587e-03
109-
-5.38906833e-03 4.44580065e-03 2.11178126e-03 -5.38906833e-03 -5.24097718e-03 5.38393683e-03
110-
-1.74214872e-03 4.44580065e-03 5.38393683e-03 -3.15629520e-03
108+
4.85977601e-04 -1.74380910e-03 -2.11178118e-03 1.74214864e-03 1.74380910e-03 -3.16476578e-03
109+
-5.38906824e-03 4.44580052e-03 2.11178118e-03 -5.38906824e-03 -5.24097719e-03 5.38393673e-03
110+
-1.74214864e-03 4.44580052e-03 5.38393673e-03 -3.15629512e-03
111111
# CSR column indices
112112
4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7
113113
# CSR row pointers
114114
0 4 8 12 16 16 16 16 16
115115

116116
0 -1 -1 16
117117
# CSR values
118-
4.95928157e-04 -1.76813614e-03 2.14762303e-03 1.76982479e-03 1.76813614e-03 -3.16170499e-03
119-
5.42330865e-03 4.46926949e-03 -2.14762303e-03 5.42330865e-03 -5.28398809e-03 -5.42848815e-03
120-
-1.76982479e-03 4.46926949e-03 -5.42848815e-03 -3.17023761e-03
118+
4.95928110e-04 -1.76813601e-03 2.14762288e-03 1.76982465e-03 1.76813601e-03 -3.16170490e-03
119+
5.42330848e-03 4.46926932e-03 -2.14762288e-03 5.42330848e-03 -5.28398803e-03 -5.42848798e-03
120+
-1.76982465e-03 4.46926932e-03 -5.42848798e-03 -3.17023752e-03
121121
# CSR column indices
122122
0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3
123123
# CSR row pointers
124124
0 0 0 0 0 4 8 12 16
125125

126126
0 -1 0 16
127127
# CSR values
128-
3.72862870e-03 -9.07452894e-03 -7.15394909e-03 -9.09290672e-03 9.07452894e-03 -1.01301920e-03
129-
-3.77880717e-03 -4.80298933e-03 7.15394909e-03 -3.77880717e-03 8.01221716e-04 -3.78646003e-03
130-
9.09290672e-03 -4.80298933e-03 -3.78646003e-03 -1.03245361e-03
128+
3.72862886e-03 -9.07452928e-03 -7.15394922e-03 -9.09290702e-03 9.07452928e-03 -1.01301891e-03
129+
-3.77880691e-03 -4.80298907e-03 7.15394922e-03 -3.77880691e-03 8.01222018e-04 -3.78645975e-03
130+
9.09290702e-03 -4.80298907e-03 -3.78645975e-03 -1.03245328e-03
131131
# CSR column indices
132132
0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3
133133
# CSR row pointers
134134
0 0 0 0 0 4 8 12 16
135135

136136
0 0 -1 16
137137
# CSR values
138-
3.69620211e-03 9.03944493e-03 -7.10511543e-03 9.02119261e-03 -9.03944493e-03 -1.10200651e-03
139-
3.83027850e-03 -4.86321164e-03 7.10511543e-03 3.83027850e-03 7.60398492e-04 3.82254445e-03
140-
-9.02119261e-03 -4.86321164e-03 3.82254445e-03 -1.08234718e-03
138+
3.69620227e-03 9.03944523e-03 -7.10511557e-03 9.02119294e-03 -9.03944523e-03 -1.10200619e-03
139+
3.83027823e-03 -4.86321138e-03 7.10511557e-03 3.83027823e-03 7.60398792e-04 3.82254419e-03
140+
-9.02119294e-03 -4.86321138e-03 3.82254419e-03 -1.08234690e-03
141141
# CSR column indices
142142
0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3
143143
# CSR row pointers
@@ -146,11 +146,11 @@ Matrix number of S_async(R): 9
146146
0 0 0 32
147147
# CSR values
148148
9.99994945e-01 -7.28653655e-05 1.02200062e-03 -9.02820433e-04 7.28653655e-05 9.99990032e-01
149-
7.91370584e-07 -6.99085227e-07 -1.02200062e-03 7.91370584e-07 9.99978989e-01 9.80528304e-06
150-
9.02820433e-04 -6.99085227e-07 9.80528304e-06 9.99981427e-01 9.99994945e-01 7.28653655e-05
151-
-1.02200062e-03 9.02820433e-04 -7.28653655e-05 9.99990032e-01 7.91370584e-07 -6.99085227e-07
152-
1.02200062e-03 7.91370584e-07 9.99978989e-01 9.80528304e-06 -9.02820433e-04 -6.99085227e-07
153-
9.80528304e-06 9.99981427e-01
149+
7.91370672e-07 -6.99085305e-07 -1.02200062e-03 7.91370672e-07 9.99978989e-01 9.80528413e-06
150+
9.02820433e-04 -6.99085305e-07 9.80528413e-06 9.99981427e-01 9.99994945e-01 7.28653655e-05
151+
-1.02200062e-03 9.02820433e-04 -7.28653655e-05 9.99990032e-01 7.91370672e-07 -6.99085305e-07
152+
1.02200062e-03 7.91370672e-07 9.99978989e-01 9.80528413e-06 -9.02820433e-04 -6.99085305e-07
153+
9.80528413e-06 9.99981427e-01
154154
# CSR column indices
155155
0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3
156156
4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7
@@ -159,39 +159,39 @@ Matrix number of S_async(R): 9
159159

160160
0 0 1 16
161161
# CSR values
162-
3.69620211e-03 -9.03944493e-03 7.10511543e-03 -9.02119261e-03 9.03944493e-03 -1.10200651e-03
163-
3.83027850e-03 -4.86321164e-03 -7.10511543e-03 3.83027850e-03 7.60398492e-04 3.82254445e-03
164-
9.02119261e-03 -4.86321164e-03 3.82254445e-03 -1.08234718e-03
162+
3.69620227e-03 -9.03944523e-03 7.10511557e-03 -9.02119294e-03 9.03944523e-03 -1.10200619e-03
163+
3.83027823e-03 -4.86321138e-03 -7.10511557e-03 3.83027823e-03 7.60398792e-04 3.82254419e-03
164+
9.02119294e-03 -4.86321138e-03 3.82254419e-03 -1.08234690e-03
165165
# CSR column indices
166166
4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7
167167
# CSR row pointers
168168
0 4 8 12 16 16 16 16 16
169169

170170
0 1 0 16
171171
# CSR values
172-
3.72862870e-03 9.07452894e-03 7.15394909e-03 9.09290672e-03 -9.07452894e-03 -1.01301920e-03
173-
-3.77880717e-03 -4.80298933e-03 -7.15394909e-03 -3.77880717e-03 8.01221716e-04 -3.78646003e-03
174-
-9.09290672e-03 -4.80298933e-03 -3.78646003e-03 -1.03245361e-03
172+
3.72862886e-03 9.07452928e-03 7.15394922e-03 9.09290702e-03 -9.07452928e-03 -1.01301891e-03
173+
-3.77880691e-03 -4.80298907e-03 -7.15394922e-03 -3.77880691e-03 8.01222018e-04 -3.78645975e-03
174+
-9.09290702e-03 -4.80298907e-03 -3.78645975e-03 -1.03245328e-03
175175
# CSR column indices
176176
4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7
177177
# CSR row pointers
178178
0 4 8 12 16 16 16 16 16
179179

180180
0 1 1 16
181181
# CSR values
182-
4.95928157e-04 1.76813614e-03 -2.14762303e-03 -1.76982479e-03 -1.76813614e-03 -3.16170499e-03
183-
5.42330865e-03 4.46926949e-03 2.14762303e-03 5.42330865e-03 -5.28398809e-03 -5.42848815e-03
184-
1.76982479e-03 4.46926949e-03 -5.42848815e-03 -3.17023761e-03
182+
4.95928110e-04 1.76813601e-03 -2.14762288e-03 -1.76982465e-03 -1.76813601e-03 -3.16170490e-03
183+
5.42330848e-03 4.46926932e-03 2.14762288e-03 5.42330848e-03 -5.28398803e-03 -5.42848798e-03
184+
1.76982465e-03 4.46926932e-03 -5.42848798e-03 -3.17023752e-03
185185
# CSR column indices
186186
4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7
187187
# CSR row pointers
188188
0 4 8 12 16 16 16 16 16
189189

190190
1 -1 -1 16
191191
# CSR values
192-
4.85977628e-04 1.74380919e-03 2.11178126e-03 -1.74214872e-03 -1.74380919e-03 -3.16476587e-03
193-
-5.38906833e-03 4.44580065e-03 -2.11178126e-03 -5.38906833e-03 -5.24097718e-03 5.38393683e-03
194-
1.74214872e-03 4.44580065e-03 5.38393683e-03 -3.15629520e-03
192+
4.85977601e-04 1.74380910e-03 2.11178118e-03 -1.74214864e-03 -1.74380910e-03 -3.16476578e-03
193+
-5.38906824e-03 4.44580052e-03 -2.11178118e-03 -5.38906824e-03 -5.24097719e-03 5.38393673e-03
194+
1.74214864e-03 4.44580052e-03 5.38393673e-03 -3.15629512e-03
195195
# CSR column indices
196196
0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3
197197
# CSR row pointers

0 commit comments

Comments
 (0)