kohn_sham
Quick description
The Kohn-Sham module performs Restricted Kohn-Sham calculations (the spatial part of the MOs is common for alpha and beta spinorbitals). The program associated to it is the ks_scf executable.
See also
The documentation of the dft_keywords module for the various keywords such as the exchange/correlation functionals or the amount of HF exchange.
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 Kohn-Sham in an SCF and therefore is based on the scf_utils structure.
The definition of the Fock matrix is in kohn_sham fock_matrix_ks.irp.f
See also
For a more detailed description of the SCF structure, see the documentation of the scf_utils module.
Programs
Providers
- ks_energy
File :
ks_enery.irp.f
double precision :: ks_energy double precision :: two_e_energy double precision :: one_e_energy double precision :: fock_matrix_energy double precision :: trace_potential_xc
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