Documentation for module xc_atom

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source: xc_atom.F
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public Subroutines/Functions:

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SUBROUTINEfill_rho_set(rho_set, lsd, nspins, needs, rho, drho, tau, na, ir)

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Arguments:
POINTER
:: rho_set ...
LOGICAL,
INTENT(in)
:: lsd ...
INTEGER,
INTENT(in)
:: nspins ...
INTENT(in)
:: needs ...
REAL(dp),
POINTER
:: rho(:,:) ...
REAL(dp),
POINTER
:: drho(:,:,:,:) ...
REAL(dp),
POINTER
:: tau(:,:) ...
INTEGER,
INTENT(in)
:: na ...
INTEGER,
INTENT(in)
:: ir ...

SUBROUTINEvxc_of_r_new(xc_fun_section, rho_set, deriv_set, deriv_order, needs, w, lsd, na, nr, exc, vxc, vxg, vtau, energy_only, epr_xc, adiabatic_rescale_factor)

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Arguments:
POINTER
:: xc_fun_section ...
POINTER
:: rho_set ...
POINTER
:: deriv_set ...
INTEGER,
INTENT(in)
:: deriv_order ...
INTENT(in)
:: needs ...
REAL(dp),
POINTER
:: w(:,:) ...
LOGICAL,
INTENT(in)
:: lsd ...
INTEGER,
INTENT(in)
:: na ...
INTEGER,
INTENT(in)
:: nr ...
REAL(dp)
:: exc ...
REAL(dp),
POINTER
:: vxc(:,:,:) ...
REAL(dp),
POINTER
:: vxg(:,:,:,:) ...
REAL(dp),
POINTER
:: vtau(:,:,:) ...
LOGICAL,
INTENT(in),
OPTIONAL
:: energy_only ...
LOGICAL,
INTENT(in),
OPTIONAL
:: epr_xc ...
REAL(dp),
INTENT(in),
OPTIONAL
:: adiabatic_rescale_factor ...

SUBROUTINExc_2nd_deriv_of_r(rho_set, rho1_set, xc_section, deriv_set, w, vxc, vxg)

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Arguments:
POINTER
:: rho_set ...
POINTER
:: rho1_set ...
POINTER
:: xc_section ...
POINTER
:: deriv_set ...
REAL(dp),
POINTER
:: w(:,:) ...
REAL(dp),
POINTER
:: vxc(:,:,:) ...
REAL(dp),
POINTER
:: vxg(:,:,:,:) ...

SUBROUTINExc_rho_set_atom_update(rho_set, needs, nspins, bo)

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Arguments:
POINTER
:: rho_set ...
:: needs ...
INTEGER,
INTENT(in)
:: nspins ...
INTEGER,
INTENT(in)
:: bo(2,3) ...