(git:0de0cc2)
qs_vxc_atom.F File Reference

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Modules

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
 

Functions/Subroutines

subroutine, public qs_vxc_atom::calculate_vxc_atom (qs_env, energy_only, exc1, gradient_atom_set, adiabatic_rescale_factor, kind_set_external, rho_atom_set_external, xc_section_external)
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subroutine, public qs_vxc_atom::calculate_xc_2nd_deriv_atom (rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, do_tddft, do_tddfpt2, do_triplet, kind_set_external)
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subroutine, public qs_vxc_atom::calculate_gfxc_atom (qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy)
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subroutine, public qs_vxc_atom::gfxc_atom_diff (qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy, epsrho)
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subroutine, public qs_vxc_atom::calc_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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subroutine, public qs_vxc_atom::gavxcgb_nogc (vxc_h, vxc_s, int_hh, int_ss, grid_atom, basis_1c, harmonics, nspins)
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