Documentation for module qs_vxc_atom

routines that build the integrals of the Vxc potential calculated for the atomic density in the basis set of spherical primitives

source: qs_vxc_atom.F
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public Subroutines/Functions:

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SUBROUTINEcalculate_vxc_atom(qs_env, energy_only, gradient_atom_set, adiabatic_rescale_factor)

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Arguments:
POINTER
:: qs_env ...
LOGICAL,
INTENT(in)
:: energy_only ...
OPTIONAL, POINTER
:: gradient_atom_set(:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: adiabatic_rescale_factor ...

SUBROUTINEcalculate_xc_2nd_deriv_atom(p_env, qs_env, xc_section, do_tddft, do_triplet)

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Arguments:
POINTER
:: p_env ...
POINTER
:: qs_env ...
POINTER
:: xc_section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: do_tddft ...
LOGICAL,
INTENT(in),
OPTIONAL
:: do_triplet ...

SUBROUTINEcalc_rho_angular(grid_atom, harmonics, nspins, grad_func, ir, r_h, r_s, rho_h, rho_s, dr_h, dr_s, r_h_d, r_s_d, drho_h, drho_s)

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Arguments:
POINTER
:: grid_atom ...
POINTER
:: harmonics ...
INTEGER,
INTENT(in)
:: nspins ...
LOGICAL,
INTENT(in)
:: grad_func ...
INTEGER,
INTENT(in)
:: ir ...
POINTER
:: r_h(:) ...
POINTER
:: r_s(:) ...
REAL(dp),
POINTER
:: rho_h(:,:) ...
REAL(dp),
POINTER
:: rho_s(:,:) ...
POINTER
:: dr_h(:) ...
POINTER
:: dr_s(:) ...
POINTER
:: r_h_d(:,:) ...
POINTER
:: r_s_d(:,:) ...
REAL(dp),
POINTER
:: drho_h(:,:,:,:) ...
REAL(dp),
POINTER
:: drho_s(:,:,:,:) ...

SUBROUTINEgavxcgb_nogc(vxc_h, vxc_s, qs_kind, rho_atom, nspins)

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Arguments:
REAL(dp),
POINTER
:: vxc_h(:,:,:) ...
REAL(dp),
POINTER
:: vxc_s(:,:,:) ...
INTENT(in)
:: qs_kind ...
POINTER
:: rho_atom ...
INTEGER,
INTENT(in)
:: nspins ...