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Merge pull request #908 from dyzheng/develop
Fix: added support for H pseudopotential without projectors
2 parents 429e1f3 + adf258d commit 10a4ec4

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source/module_orbital/ORB_gen_tables.cpp

Lines changed: 12 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -140,7 +140,18 @@ void ORB_gen_tables::snap_psibeta_half(
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//find number of projectors on atom R0
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const int nproj = infoNL_.nproj[T0];
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assert(nproj>0); // mohan add 2021-04-25
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if(nproj==0)
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{
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if(calc_deri)
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{
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nlm.resize(4);
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}
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else
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{
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nlm.resize(1);
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}
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return;
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}
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std::vector<bool> calproj;
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calproj.resize(nproj);

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