kohn_sham_rs

Quick description

The Range-separated Kohn-Sham module performs Restricted range-separated Hybrid calculation, which means that only the long-range part of the exact exchange is taken into account.

The program associated to it is the rs_ks_scf executable.

See also

The documentation of the dft_keywords module for the various keywords such as the exchange/correlation functionals or the range-separation parameter.

See also

To see the keywords/options associated to the SCF algorithm itself, see the documentation of the scf_utils module.

More advanced description

The splitting of the interaction between long- and short-range is determined by the range-separation parameter ao_two_e_erf_ints mu_erf. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.

The Range-separated Kohn-Sham in an SCF and therefore is based on the scf_utils structure.

The definition of the Fock matrix is in kohn_sham_rs fock_matrix_rs_ks.irp.f

See also

For a more detailed description of the SCF structure, see the documentation of the scf_utils module.

EZFIO parameters

energy

Energy range separated hybrid

Programs

Providers

rs_ks_energy

File : rs_ks_energy.irp.f

double precision        :: rs_ks_energy
double precision        :: two_e_energy
double precision        :: one_e_energy
double precision        :: fock_matrix_energy
double precision        :: trace_potential_xc

Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.

Needs:

  • ao_num

  • ao_one_e_integrals

  • ao_potential_alpha_xc

  • ao_two_e_integral_alpha

  • e_correlation_dft

  • e_exchange_dft

  • fock_matrix_ao_alpha

  • nuclear_repulsion

  • scf_density_matrix_ao_alpha

  • scf_density_matrix_ao_beta

Needed by:

  • extra_e_contrib_density

Subroutines / functions