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source/module_rdmft/rdmft.cpp

Lines changed: 0 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -920,32 +920,8 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
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{
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GlobalV::ofs_running << "\n\nfrom class RDMFT: \nXC_fun: " << XC_func_rdmft << std::endl;
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#ifdef __EXX
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<<<<<<< HEAD
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if( GlobalC::exx_info.info_global.cal_exx ) GlobalV::ofs_running << "alpha_power: " << alpha_power << std::endl;
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#endif
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=======
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if( GlobalC::exx_info.info_global.cal_exx ) { std::cout << "alpha_power: " << alpha_power << std::endl;
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}
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#endif
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std::cout << std::fixed << std::setprecision(10)
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<< "******\nE(TV + Hartree + XC) by RDMFT: " << E_RDMFT[3]
932-
<< "\n\nE_TV_RDMFT: " << E_RDMFT[0]
933-
<< "\nE_hartree_RDMFT: " << E_RDMFT[1]
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<< "\nExc_" << XC_func_rdmft << "_RDMFT: " << E_RDMFT[2]
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<< "\nE_Ewald: " << E_Ewald
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<< "\nE_entropy(-TS): " << E_entropy
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<< "\nE_descf: " << E_descf
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<< "\n\nEtotal_RDMFT: " << Etotal
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<< "\n\nExc_ksdft: " << E_xc_KS
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<< "\nE_exx_ksdft: " << E_exx_KS
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<<"\n******\n\n" << std::endl;
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std::cout << "\netxc: " << etxc << "\nvtxc: " << vtxc << "\n";
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std::cout << "\nE_deband_KS: " << E_deband_KS << "\nE_deband_harris_KS: " << E_deband_harris_KS << "\n\n" << std::endl;
945-
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if( true )
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{
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>>>>>>> b90f546a585302ec9060e3a318d10f80e069dd1e
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// GlobalV::ofs_running << std::setprecision(12);
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// GlobalV::ofs_running << std::setiosflags(std::ios::right);
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GlobalV::ofs_running << std::fixed << std::setprecision(10)

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