Adds the ability to output projected band structure #135
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add description for projected band structure
This reverts commit 0a9da9c.
dyzheng
reviewed
May 10, 2022
source/src_io/energy_dos.cpp
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| out <<std::setw(5)<< "z"<<std::setw(2)<<"="<<std::setw(2)<<"Zeta index of orbital"<<std::endl; | ||
| out <<std::setw(5)<< "sym"<<std::setw(2)<<"="<<std::setw(2)<<"Symmetry name of real orbital"<<std::endl; | ||
| out.close();} | ||
| }//out_band |
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Please format your code, the retraction looks wrong.
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I've done the test and the program with this part of codes can be compiled and executed successfully
dyzheng
reviewed
May 10, 2022
source/src_io/energy_dos.cpp
Outdated
| out <<std::setw(5) << i << std::setw(8) | ||
| << GlobalC::ucell.atoms[t].label <<std::setw(5) | ||
| <<L1<<std::setw(5) <<m1<<std::setw(5)<<N1+1<<std::setw(15)<< Name_Angular[L1][m1] << std::endl; | ||
| <<L1<<std::setw(5) <<m1<<std::setw(5)<<N1+1<<std::setw(15)<< ModuleBase::Name_Angular[L1][m1] << std::endl; |
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Why do you move this label to module_base/constants.h?
If these labels only are only used in this file and you want to only define them once, you can move the code from constants.h to head of this file.
Will any other code use this labels in the future?
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I moved this label from constant.h to src_pw/energy.h in the new commit
dyzheng
approved these changes
May 13, 2022
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I still manually format the PDOS and projected band structure files in xml format, and do not use the Tinyxml-2 to format, because there are some confusion about using this code