... | ... | @@ -8,9 +8,12 @@ or be done on the converged wavefunctions perturbatively, and be described in XC |
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Here we describe all possible values for both.
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In the simplest case it should be one of the standard abbreviations listed below.
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If it is a standard combination of (mixing) of standard functionals the string is obtained by joining with '\_' mixing paramenter and functional name of the functionals sorted by name.
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If it is a standard combination of (mixing) of standard functionals the string is obtained by:
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- join mixing parameter and functional name by '*'
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- append ":" and non-standard parameters (see below) to the result
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- sort by functional name and join by '+'
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If more parameters are changed then '\_' and the first 10 characters of the SHA-512 checksum of the normalized json of a dictionary with the parameters (using the names defined here), is appended to the functional form as defined here.
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If more parameters are changed then ':' and the first 10 characters of the SHA-512 checksum of the normalized json of a dictionary with the parameters (using the names defined here), is appended to the functional form as defined here.
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# Basic XC functional names
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