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Refactor : merging the refactor in lcao and pw#762

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mohanchen merged 77 commits into
deepmodeling:TDDFTfrom
maki49:wfc2drec
Mar 1, 2022
Merged

Refactor : merging the refactor in lcao and pw#762
mohanchen merged 77 commits into
deepmodeling:TDDFTfrom
maki49:wfc2drec

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@maki49 maki49 commented Mar 1, 2022

The pzgemm-bug #753 seems not easy to be resolved. So I closed #752 to protect test-passing of pw_refactor branch.

What I've done in this pr:

  • pull from pw_refactor and develop branch and solve conflicts
  • recover the independency of module_orbital
    • move parallel_orbitals.h, .cpp into module_orbital
    • remove global variables in ORB_control
  • apply new frame in Pw refactor #747 onto lcao-line

What needs to be discussed:

pxlxingliang and others added 30 commits January 27, 2022 16:14
range: source/module_base/test/matrix_test.cpp
Test: add the unit test of module_orbital
test: add the unittest of module_base/matrix.h
Unittest for class realArray, IntArrray, Vector3 and mathzone
pxlxingliang and others added 29 commits February 18, 2022 10:24
test:add the unittest and comments of math_ylmreal.h
test: UT and annotations in mathzone_add1
	move some functions into en_solver module
	Finally, we want to move all calculations about FP into en_solver/FP
	We only finish part of it.
<All auto-tests passed>
test: add the unit test and comments for ylm.h
@mohanchen mohanchen merged commit 0163783 into deepmodeling:TDDFT Mar 1, 2022
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8 participants