Documentation for module xc_functionals_utilities

Utility routines for the functional calculations

source: xc_functionals_utilities.F
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Generic procedures:

calc_fx
calc_rs

public Subroutines/Functions:

SUBROUTINE
calc_rs_pw (rho, rs, n)
...
SUBROUTINE
calc_srs_pw (rho, x, n)
...
SUBROUTINE
calc_wave_vector (tag, rho, grho, s)
...
SUBROUTINE
calc_z (a, b, z, order)
...
SUBROUTINE
set_util (cutoff)
...

Generic procedure calc_fx

...

INTEGER,
INTENT(in)
:: n ×
REAL(dp),
INTENT(in)
:: rhoa(*) ×
REAL(dp),
INTENT(in)
:: rhoa ×
REAL(dp),
INTENT(in)
:: rhob(*) ×
REAL(dp),
INTENT(in)
:: rhob ×
REAL(dp),
INTENT(out)
:: fx(:,:) ×
REAL(dp),
INTENT(out)
:: fx(:) ×
INTEGER,
INTENT(in)
:: m × ×

Generic procedure calc_rs

...

REAL(dp),
INTENT(in)
:: rho(:) ×
REAL(dp),
INTENT(in)
:: rho ×
REAL(dp),
INTENT(out)
:: rs(:) ×
REAL(dp),
INTENT(out)
:: rs ×

SUBROUTINEcalc_rs_pw(rho, rs, n)

...

Arguments:
REAL(dp),
INTENT(in)
:: rho(*) ...
REAL(dp),
INTENT(out)
:: rs(*) ...
INTEGER,
INTENT(in)
:: n ...

SUBROUTINEcalc_srs_pw(rho, x, n)

...

Arguments:
REAL(dp),
INTENT(in)
:: rho(*) ...
REAL(dp),
INTENT(out)
:: x(*) ...
INTEGER,
INTENT(in)
:: n ...

SUBROUTINEcalc_wave_vector(tag, rho, grho, s)

...

Arguments:
CHARACTER(*),
INTENT(in)
:: tag ...
REAL(dp),
INTENT(in)
:: rho(*) ...
REAL(dp),
INTENT(in)
:: grho(*) ...
REAL(dp),
INTENT(out)
:: s(:) ...

SUBROUTINEcalc_z(a, b, z, order)

...

Arguments:
REAL(dp),
INTENT(in)
:: a ...
REAL(dp),
INTENT(in)
:: b ...
REAL(dp),
INTENT(out)
:: z(0:,0:) ...
INTEGER,
INTENT(in)
:: order ...

SUBROUTINEset_util(cutoff)

...

Arguments:
REAL(dp)
:: cutoff ...

SUBROUTINEcalc_fx_array(n, rhoa, rhob, fx, m)

...

Arguments:
INTEGER,
INTENT(in)
:: n ...
REAL(dp),
INTENT(in)
:: rhoa(*) ...
REAL(dp),
INTENT(in)
:: rhob(*) ...
REAL(dp),
INTENT(out)
:: fx(:,:) ...
INTEGER,
INTENT(in)
:: m ...

SUBROUTINEcalc_fx_single(rhoa, rhob, fx, m)

...

Arguments:
REAL(dp),
INTENT(in)
:: rhoa ...
REAL(dp),
INTENT(in)
:: rhob ...
REAL(dp),
INTENT(out)
:: fx(:) ...
INTEGER,
INTENT(in)
:: m ...

SUBROUTINEcalc_rs_array(rho, rs)

...

Arguments:
REAL(dp),
INTENT(in)
:: rho(:) ...
REAL(dp),
INTENT(out)
:: rs(:) ...

SUBROUTINEcalc_rs_single(rho, rs)

...

Arguments:
REAL(dp),
INTENT(in)
:: rho ...
REAL(dp),
INTENT(out)
:: rs ...