Documentation for module xc_pade

Calculate the LDA functional in the Pade approximation Literature: S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)

source: xc_pade.F
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public Subroutines/Functions:

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SUBROUTINE
pade_init (cutoff, debug)
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...
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SUBROUTINEpade_info(reference, shortform, lsd, needs, max_deriv)

...

Arguments:
CHARACTER(*),
INTENT(out),
OPTIONAL
:: reference ...
CHARACTER(*),
INTENT(out),
OPTIONAL
:: shortform ...
LOGICAL,
INTENT(in),
OPTIONAL
:: lsd ...
INTENT(inout),
OPTIONAL
:: needs ...
INTEGER,
INTENT(out),
OPTIONAL
:: max_deriv ...

SUBROUTINEpade_init(cutoff, debug)

...

Arguments:
REAL(dp),
INTENT(in)
:: cutoff ...
LOGICAL,
INTENT(in),
OPTIONAL
:: debug ...

SUBROUTINEpade_lda_pw_eval(deriv_set, rho_set, order)

...

Arguments:
POINTER
:: deriv_set ...
POINTER
:: rho_set ...
INTEGER,
INTENT(in),
OPTIONAL
:: order ...

SUBROUTINEpade_lsd_pw_eval(deriv_set, rho_set, order)

...

Arguments:
POINTER
:: deriv_set ...
POINTER
:: rho_set ...
INTEGER,
INTENT(in),
OPTIONAL
:: order ...