Stores the information about the XC functional to use, and provides routines to set and to get it.
Note: data is currently global. In future, it will be put into a derived type and initialized and passed around in a single handle.
Sets the xc functional(s) to be used by atomxc and/or cellxc. The allowed functional/author values can be seen here. Usage example:
| 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) |
Sets a single XC functional in family/author style. It can only be used for built-in functionals and 'XC' libXC functionals
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| character(len=*), | intent(in) | :: | family | |||
| character(len=*), | intent(in) | :: | auth |
Sets the XC info using libxc numerical codes. It can only be used if LibXC support is compiled in
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | nfuncs | number of functionals |
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| integer, | intent(in) | :: | libxc_ids(nfuncs) | numerical libxc codes |
Returns the xc functional(s) information previously set and stored in the module variables.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(out), | optional | :: | n | Number of functionals |
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| character(len=*), | intent(out), | optional | :: | func(:) | Functional name labels |
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| character(len=*), | intent(out), | optional | :: | auth(:) | Functional author labels |
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| real(kind=dp), | intent(out), | optional | :: | wx(:) | Functl weights for exchange |
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| real(kind=dp), | intent(out), | optional | :: | wc(:) | Functl weights for correlation |