FT KEDF and a stable line search method #7
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shaoxc
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Apr 25, 2025
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shaoxc
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Thanks so much! There are only a few small things to improve.
| if lsfun == "line_search_dcsrch" : | ||
| func0 = fun_value_deriv(0.0, func=func) | ||
| NumLineSearch = 1 | ||
| theta,task,_,valuederiv = line_search_dcsrch( |
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The NumLineSearch is not returned.
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This file will be automatically generated, so this is no need to change this file.
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April 26, 2025 22:10
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April 28, 2025 21:05
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Finite Temperater Free energy densiy functionals :
Finite Temperature TF，vW and GGA(VT84F and LKT)
Line search method :
line_search_dcsrch in math_units.py
The line search methods line_search_wolfe1 and line_search_wolfe2 may lead to low density and potential non-convergence in some cases.
note : scipy rewrite the dcsrch.f90 in python.