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Fix: fix bug in mulliken charge calculation #3503

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Merged
dyzheng merged 3 commits into from
Jan 17, 2024
Merged

Fix: fix bug in mulliken charge calculation #3503

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83d0d34
fix phase
hongriTianqi Jan 17, 2024
0aa9f08
fix case test
hongriTianqi Jan 17, 2024
a4e9c95
Merge branch 'develop' into fixphase
hongriTianqi Jan 17, 2024
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2 changes: 1 addition & 1 deletion source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -33,7 +33,7 @@ ModuleBase::matrix SpinConstrain<std::complex<double>, psi::DEVICE_CPU>::cal_MW_
const char N_char = 'N';
const int one_int = 1;
const std::complex<double> one_float = {1.0, 0.0}, zero_float = {0.0, 0.0};
pzgemm_(&T_char,
pzgemm_(&N_char,
&T_char,
&nw,
&nw,
Expand Down
4 changes: 2 additions & 2 deletions source/module_io/mulliken_charge.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@ ModuleBase::matrix ModuleIO::cal_mulliken(const std::vector<std::vector<double>>
const char N_char = 'N';
const int one_int = 1;
const double one_float = 1.0, zero_float = 0.0;
pdgemm_(&T_char,
pdgemm_(&N_char,
&T_char,
&GlobalV::NLOCAL,
&GlobalV::NLOCAL,
Expand Down Expand Up @@ -156,7 +156,7 @@ ModuleBase::matrix ModuleIO::cal_mulliken(const std::vector<std::vector<std::com
const char N_char = 'N';
const int one_int = 1;
const std::complex<double> one_float = {1.0, 0.0}, zero_float = {0.0, 0.0};
pzgemm_(&T_char,
pzgemm_(&N_char,
&T_char,
&GlobalV::NLOCAL,
&GlobalV::NLOCAL,
Expand Down
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