Sets the xc functional(s) to be used by atomxc and/or cellxc. The allowed functional/author values can be seen here. Usage example:
call setXC( 1, (/'GGA'/), (/'PBE'/), (/1._dp/), (/1._dp/) )
Stops with an error message if n is larger than the internal module parameter maxFunc
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | n | Number of functionals to use |
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| character(len=*), | intent(in) | :: | func(n) | Functional family labels (LDA, GGA, etc) |
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| character(len=*), | intent(in) | :: | auth(n) | Functional author labels |
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| real(kind=dp), | intent(in) | :: | wx(n) | Functional weights for exchange (sum(wx) must be 1) |
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| real(kind=dp), | intent(in) | :: | wc(n) | Functional weights for correlation (sum(wc) must be 1) |