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correct the default values for PBE
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source/module_parameter/input_parameter.h

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -682,8 +682,10 @@ struct Input_para
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* PBE functional is used as the default functional for XCPNet.
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*/
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// src/gga_x_pbe.c
685-
std::vector<double> xc_exch_ext_param = {101, 0.00000, 0.21951};
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std::vector<double> xc_exch_ext_param = {
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101, 0.8040, 0.2195149727645171};
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// src/gga_c_pbe.c
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std::vector<double> xc_corr_ext_param = {130, 0.06672, 0.03109, 1.00000};
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std::vector<double> xc_corr_ext_param = {
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130, 0.06672455060314922, 0.031090690869654895034, 1.00000};
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};
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#endif

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