Feature: Support calculation of multi-k point band-decomposed charge density under LCAO basis#4698
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Qianruipku merged 36 commits intodeepmodeling:developfrom Jul 17, 2024
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…toring of INPUT (stage 2)
…r istate_charge.cpp
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@Qianruipku Maybe you can have a look at whether I used the new INPUT formalism correctly? I added a system parameter |
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Qianruipku
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Jul 15, 2024
Qianruipku
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Jul 15, 2024
Qianruipku
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Jul 15, 2024
Qianruipku
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Jul 15, 2024
mohanchen
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Jul 15, 2024
…tor<double>> rho_save in istate_charge.cpp
mohanchen
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Jul 17, 2024
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Why the docs/readthedocs.org:abacus-rtd has stopped? I think it doesn't related to the codes. |
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Linked Issue
Fix #2905, fix #3572, fix #4412, fix #4697.
What's changed?
istate_charge.cppby extracting large segments of reused code into separate functions.nspin=2..cubefiles for the spin-down component whennspin=2.bands_to_printwas not working properly due to recent INPUT refactoring.if_separate_kto specify whether to write the partial charge densities for allAny changes of core modules? (ignore if not applicable)
DensityMatrixfunction to obtainDMRfor certain