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dyzhengdyzheng
dyzheng
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Fix: right criterion in Nonlocal Operator for LCAO code (#3189)
* Fix: right criterion * update reference files data which not come from this PR * compiling error for lack of space --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
1 parent ff36b26 commit 8138cd3

10 files changed

Lines changed: 669 additions & 1631 deletions

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‎source/module_basis/module_ao/test/ORB_read_test.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -341,6 +341,6 @@ int main(int argc, char **argv)
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#endif
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return result;
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}
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}
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‎source/module_basis/module_ao/test/ORB_table_alpha_test.cpp‎

Lines changed: 1 addition & 1 deletion
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@@ -405,6 +405,6 @@ int main(int argc, char **argv)
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#endif
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return result;
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}
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}
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‎source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp‎

Lines changed: 2 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -265,8 +265,7 @@ void hamilt::NonlocalNew<hamilt::OperatorLCAO<TK, TR>>::cal_HR_IJR(
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{
266266
for (int is2 = 0; is2 < npol; is2++)
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{
268-
//step_trace[is * npol + is2] = col_indexes.size() * is + is2;
269-
step_trace[is + is2 * npol] = col_indexes.size() * is + is2;
268+
step_trace[is * npol + is2] = col_indexes.size() * is + is2;
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}
271270
}
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// calculate the local matrix
@@ -287,8 +286,7 @@ void hamilt::NonlocalNew<hamilt::OperatorLCAO<TK, TR>>::cal_HR_IJR(
287286
{
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const int p1 = this->ucell->atoms[T0].ncpp.index1_soc[is][no];
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const int p2 = this->ucell->atoms[T0].ncpp.index2_soc[is][no];
290-
//this->ucell->atoms[T0].ncpp.get_d(is, p1, p2, tmp_d);
291-
this->ucell->atoms[T0].ncpp.get_d(is, p2, p1, tmp_d);
289+
this->ucell->atoms[T0].ncpp.get_d(is, p1, p2, tmp_d);
292290
nlm_tmp += nlm1[p1] * nlm2[p2] * (*tmp_d);
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}
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data_pointer[step_trace[is]] += nlm_tmp;

‎tests/integrate/207_NO_KP_OH/data-1-H.ref‎

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‎tests/integrate/207_NO_KP_OH/data-1-S.ref‎

Lines changed: 26 additions & 234 deletions
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‎tests/integrate/207_NO_KP_OH2/data-HR-sparse_SPIN0.csr.ref‎

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‎tests/integrate/207_NO_KP_OHS_SPIN4/data-1-H.ref‎

Lines changed: 26 additions & 286 deletions
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‎tests/integrate/207_NO_KP_OHS_SPIN4/data-1-S.ref‎

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‎tests/integrate/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -2,6 +2,6 @@ STEP: 0
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Matrix Dimension of H(R): 26
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Matrix number of H(R): 1
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0 0 0 42
5-
(-9.77827331e-01,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (-9.77827331e-01,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (5.99348667e-01,0.00000000e+00) (2.60562443e-02,0.00000000e+00) (5.99348667e-01,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (-3.48937692e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (7.97413309e-02,0.00000000e+00) (9.49716721e-01,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69633037e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00) (1.69672624e+00,0.00000000e+00)
5+
(-9.77768381e-01,0.00000000e+00) (2.60385755e-02,0.00000000e+00) (-9.77768381e-01,0.00000000e+00) (2.60385755e-02,0.00000000e+00) (2.60385755e-02,0.00000000e+00) (5.99513707e-01,0.00000000e+00) (2.60385755e-02,0.00000000e+00) (5.99513707e-01,0.00000000e+00) (-3.48875823e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (-3.48875823e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (-3.48875823e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (-3.48875823e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (-3.48875823e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (-3.48875823e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (9.49624513e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (9.49624513e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (9.49624513e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (9.49624513e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (9.49624513e-01,0.00000000e+00) (7.96737013e-02,0.00000000e+00) (9.49624513e-01,0.00000000e+00) (1.69647134e+00,0.00000000e+00) (1.69647134e+00,0.00000000e+00) (1.69679644e+00,0.00000000e+00) (1.69679644e+00,0.00000000e+00) (1.69679644e+00,0.00000000e+00) (1.69679644e+00,0.00000000e+00) (1.69647134e+00,0.00000000e+00) (1.69647134e+00,0.00000000e+00) (1.69679644e+00,0.00000000e+00) (1.69679644e+00,0.00000000e+00)
66
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
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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

‎tests/integrate/213_NO_mulliken/mulliken.txt.ref‎

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -8,11 +8,11 @@ s 0 0.998
88
s 1 -0.005133
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sum over m -0.005133
1010
sum over m+zeta 0.9929
11-
pz 0 0.007144
11+
pz 0 0.007143
1212
px 0 0
1313
py 0 0
14-
sum over m 0.007144
15-
sum over m+zeta 0.007144
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sum over m 0.007143
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sum over m+zeta 0.007143
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Total Charge on atom: H 1
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@@ -22,11 +22,11 @@ s 0 0.998
2222
s 1 -0.005133
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sum over m -0.005133
2424
sum over m+zeta 0.9929
25-
pz 0 0.007144
25+
pz 0 0.007143
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px 0 0
2727
py 0 0
28-
sum over m 0.007144
29-
sum over m+zeta 0.007144
28+
sum over m 0.007143
29+
sum over m+zeta 0.007143
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Total Charge on atom: H 1
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