deepks : unit test & clean up the code#628
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Add pw_basis_k class for wavefunctions
…1 into pw_basis.h and pw_basis.cpp.
Add declarations to header file.
…clarations of functions in pw_basis.h.
Update distribution method 1.
finish creating FFT
Fixed Stress nondiagonal elements errors and changed ralated reference results in tests/integrate
fix : ABACUS uses more FFT grids than QE proposed
Now parameter "nbspline" must be positive and even to use bspline to calculate structure factor. When it is set to an odd number, we will add it by 1. fix the issue deepmodeling#589 scope: math_bspline.cpp, pw_basis.cpp
fix : fix a bug of bspline structure factor
Fix: Try to find GoogleTest locally before downloading.
…g of function "inline void operator=(std::complex <double> c)" range: source/module_base
…compexarray_test.cpp reange: module_base/complexarray.[h,cpp], module_base/test/
other class but their members 2. add subroutines for printing intermediate results
update STRU for test case 603_NO_deepks_H2O_multik
wenfei-li
changed the title
range: module_base/test/complexarray_test.cpp
test: add the unit test of module_base/complexarray.h fix: misuse of "inline" in function "inline void operator=(std::complex c)"
caic99
reviewed
Jan 13, 2022
| ofs_x<<std::setprecision(12); | ||
| ofs<<std::setprecision(10); | ||
| ofs_x<<std::setprecision(10); | ||
| ofs_x<<std::setprecision(10); |
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Maybe ofs_y here? And 'z' below?
| file2>>word2; | ||
| if(word1[0]-'0'>=0||word1[0]-'0'<10||word1[0]=='-') | ||
| { | ||
| if(word1!=word2) same=false; |
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So, there might be cases when input value is not a number, but string?
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yes, but it won't start with number or minus sign
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