... | ... | @@ -5,7 +5,7 @@ Below we list all possible values for XC_functional_name. |
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XC\_functional is built starting from the different XC_functional_name in the following way:
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- join with a '*' XC_functional_weight and XC_functional_name in the same section_XC_functionals, for all section_XC_functionals in section_method;
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- if XC_functional_parameters for the same section_XC_functionals is not empty (it means the adopted XC_functional_name has some non standard values in its parameters), then append ":", followed by [the first 10 characters of the base64 url encoding of SHA-512 checksum](metainfo/SHA-encoding) of the normalized json stored in XC_functional_parameters (which defines the non-standard parameters);
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- if XC_functional_parameters for the same section_XC_functionals is not empty (it means the adopted XC_functional_name has some non standard values in its parameters), then append ":", followed by [the first 10 characters of the base64 url encoding of SHA-512 checksum](SHA-encoding) of the normalized json stored in XC_functional_parameters (which defines the non-standard parameters);
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- sort all the string obtained (one for each section_XC_functionals in section_method) above, using the alphabetical order of XC_functional_name. Concatenate the strings, joining them by a '+'.
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# Basic XC functional names
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