Feature: mix real-space density matrix for better convergence of DFT+U#3549
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dyzheng merged 14 commits intodeepmodeling:developfrom Jan 29, 2024
Merged
Feature: mix real-space density matrix for better convergence of DFT+U#3549dyzheng merged 14 commits intodeepmodeling:developfrom
dyzheng merged 14 commits intodeepmodeling:developfrom
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…by allocate_mixing_dmr()
…ESolver_KS_LCAO::hamilt2density()
…x in esolver_ks_lcao::eachiterfinish()
…tainer.h, and atom_pair.h
Qianruipku
approved these changes
Jan 27, 2024
dyzheng
approved these changes
Jan 27, 2024
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please add documentation for new parameters
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done. |
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Fix #3535.
The list of changes
mixing_dmrand corresponding UnitTests.charge_mixing.h, add a new memberBase_Mixing::Mixing_Data dmr_mdata, whose memory can be allocated byCharge_Mixing::allocate_mixing_dmr(). In SCF,Charge_Mixing::allocate_mixing_dmr()is called inESolver_KS_LCAO::eachiterinit()asdensity_matrix.h, define a functionDensityMatrix::save_DMR()store the current DMR before it is updated inESolver_KS_LCAO::hamilt2density:Charge_Mixing::mix_rho(chg), define aCharge_Mixing::mix_dmr(dm), and call it inESolver_KS_LCAO<TK, TR>::eachiterfinish(int iter):charge_mixing_test, I move many definitions of get-functions from.cppinto.h.