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dyzhengclaude
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fix: enable HR comparison in tests and update CSR reference files
Enable the previously commented-out H(R) matrix comparison in catch_properties.sh and regenerate all CSR reference files for scf_out_hsr, scf_out_hsr_spin4, and nscf_out_hsr_tr_rr to match the new CSR output format. Add missing hrs1_nao.csr.ref for nscf test. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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‎tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr.ref‎

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‎tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref‎

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etotref -205.4532897097782
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etotref -205.4532897097783
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etotperatomref -102.7266448549
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CompareHR_pass 0
34
CompareSR_pass 0
45
ComparerR_pass 0
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ComparerTR_pass 0
6-
totaltimeref 2.21
7+
totaltimeref 19.83

‎tests/03_NAO_multik/nscf_out_hsr_tr_rr/rr.csr.ref‎

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‎tests/03_NAO_multik/nscf_out_hsr_tr_rr/srs1_nao.csr.ref‎

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‎tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref‎

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‎tests/03_NAO_multik/scf_out_hsr/result.ref‎

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etotref -204.0944495273070
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etotref -204.094449527307
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etotperatomref -102.0472247637
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CompareHR_pass 0
34
CompareSR_pass 0
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totaltimeref 0.30656
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totaltimeref 0.43

‎tests/03_NAO_multik/scf_out_hsr/srs1_nao.csr.ref‎

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‎tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref‎

Lines changed: 43 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,43 @@
1-
STEP: 0
2-
Matrix Dimension of H(R): 26
3-
Matrix number of H(R): 1
4-
0 0 0 42
5-
(-1.04982955e+00,0.00000000e+00) (7.32143243e-03,0.00000000e+00) (-8.30677731e-01,0.00000000e+00) (6.27107181e-02,0.00000000e+00) (7.32143243e-03,0.00000000e+00) (5.68438617e-01,0.00000000e+00) (6.27107181e-02,0.00000000e+00) (6.65870172e-01,0.00000000e+00) (-4.21502271e-01,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (-2.00195327e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (-4.21502271e-01,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (-2.00195327e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (-4.21502271e-01,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (-2.00195327e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (8.94484515e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (1.06712272e+00,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (8.94484515e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (1.06712272e+00,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (8.94484515e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (1.06712272e+00,0.00000000e+00) (1.63832203e+00,0.00000000e+00) (1.81226042e+00,0.00000000e+00) (1.63894284e+00,0.00000000e+00) (1.81310832e+00,0.00000000e+00) (1.63894284e+00,0.00000000e+00) (1.81310832e+00,0.00000000e+00) (1.63832203e+00,0.00000000e+00) (1.81226042e+00,0.00000000e+00) (1.63894284e+00,0.00000000e+00) (1.81310832e+00,0.00000000e+00)
6-
0 2 1 3 0 2 1 3 4 10 5 11 6 12 7 13 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 16 17 18 19 20 21 22 23 24 25
7-
0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 33 34 35 36 37 38 39 40 41 42
1+
--- Ionic Step 1 ---
2+
# print H matrix in real space H(R)
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1 # number of spin directions
4+
1 # spin index
5+
26 # number of localized basis
6+
1 # number of Bravais lattice vector R
7+
8+
user_defined_lattice
9+
1.00033
10+
10 0 0
11+
0 10 0
12+
0 0 10
13+
C
14+
1
15+
Direct
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0 0 0
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#----------------------------------------------------------------------#
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# CSR Format #
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# The outer loop corresponds to the number of Bravais lattice vectors. #
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# The first line contains the index of the Bravais lattice vector #
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# (Rx, Ry, Rz), followed by the number of non-zero elements. #
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# The subsequent lines consist of three blocks of data, which are #
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# values, column indices, row pointers. #
25+
#----------------------------------------------------------------------#
26+
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0 0 0 42
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# CSR values
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(-1.04982955e+00,0.00000000e+00) (7.32143569e-03,0.00000000e+00) (-8.30677740e-01,0.00000000e+00) (6.27107088e-02,0.00000000e+00) (7.32143569e-03,0.00000000e+00) (5.68438616e-01,0.00000000e+00)
30+
(6.27107088e-02,0.00000000e+00) (6.65870179e-01,0.00000000e+00) (-4.21502275e-01,0.00000000e+00) (5.00031171e-02,0.00000000e+00) (-2.00195323e-01,0.00000000e+00) (1.42407956e-01,0.00000000e+00)
31+
(-4.21502275e-01,0.00000000e+00) (5.00031171e-02,0.00000000e+00) (-2.00195323e-01,0.00000000e+00) (1.42407956e-01,0.00000000e+00) (-4.21502275e-01,0.00000000e+00) (5.00031171e-02,0.00000000e+00)
32+
(-2.00195323e-01,0.00000000e+00) (1.42407956e-01,0.00000000e+00) (5.00031171e-02,0.00000000e+00) (8.94484505e-01,0.00000000e+00) (1.42407956e-01,0.00000000e+00) (1.06712276e+00,0.00000000e+00)
33+
(5.00031171e-02,0.00000000e+00) (8.94484505e-01,0.00000000e+00) (1.42407956e-01,0.00000000e+00) (1.06712276e+00,0.00000000e+00) (5.00031171e-02,0.00000000e+00) (8.94484505e-01,0.00000000e+00)
34+
(1.42407956e-01,0.00000000e+00) (1.06712276e+00,0.00000000e+00) (1.63832203e+00,0.00000000e+00) (1.81226041e+00,0.00000000e+00) (1.63894284e+00,0.00000000e+00) (1.81310830e+00,0.00000000e+00)
35+
(1.63894284e+00,0.00000000e+00) (1.81310830e+00,0.00000000e+00) (1.63832203e+00,0.00000000e+00) (1.81226041e+00,0.00000000e+00) (1.63894284e+00,0.00000000e+00) (1.81310830e+00,0.00000000e+00)
36+
# CSR column indices
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0 2 1 3 0 2 1 3 4 10 5 11 6 12 7 13
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8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15
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16 17 18 19 20 21 22 23 24 25
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# CSR row pointers
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0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30
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32 33 34 35 36 37 38 39 40 41 42
43+

‎tests/03_NAO_multik/scf_out_hsr_spin4/result.ref‎

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@@ -1,7 +1,6 @@
1-
etotref -147.1491473781199
2-
etotperatomref -147.1491473781
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CompareH_pass 0
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CompareS_pass 0
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etotref -147.1491473718391
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etotperatomref -147.1491473718
3+
CompareHR_pass 0
54
CompareSR_pass 0
65
ComparerR_pass 0
7-
totaltimeref 4.94
6+
totaltimeref 4.75

‎tests/03_NAO_multik/scf_out_hsr_spin4/srs1_nao.csr.ref‎

Lines changed: 40 additions & 7 deletions
Original file line numberDiff line numberDiff line change
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1-
STEP: 0
2-
Matrix Dimension of S(R): 26
3-
Matrix number of S(R): 1
4-
0 0 0 26
5-
(1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00)
6-
0 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
7-
0 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
1+
--- Ionic Step 1 ---
2+
# print S matrix in real space S(R)
3+
1 # number of spin directions
4+
1 # spin index
5+
26 # number of localized basis
6+
1 # number of Bravais lattice vector R
7+
8+
user_defined_lattice
9+
1.00033
10+
10 0 0
11+
0 10 0
12+
0 0 10
13+
C
14+
1
15+
Direct
16+
0 0 0
17+
18+
#----------------------------------------------------------------------#
19+
# CSR Format #
20+
# The outer loop corresponds to the number of Bravais lattice vectors. #
21+
# The first line contains the index of the Bravais lattice vector #
22+
# (Rx, Ry, Rz), followed by the number of non-zero elements. #
23+
# The subsequent lines consist of three blocks of data, which are #
24+
# values, column indices, row pointers. #
25+
#----------------------------------------------------------------------#
26+
27+
0 0 0 26
28+
# CSR values
29+
(1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00)
30+
(1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00)
31+
(1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00)
32+
(1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00)
33+
(1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00)
34+
# CSR column indices
35+
0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
36+
16 17 18 19 20 21 22 23 24 25
37+
# CSR row pointers
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0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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16 17 18 19 20 21 22 23 24 25 26
40+

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