Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
..c:var:: ks_energy
..code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
..c:var:: one_electron_energy
..code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
..c:var:: trace_potential_xc
..code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
..c:var:: two_electron_energy
..code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Subroutines / functions
-----------------------
..c:function:: check_coherence_functional
..code:: text
subroutine check_coherence_functional
File: :file:`ks_scf.irp.f`
..c:function:: create_guess
..code:: text
subroutine create_guess
File: :file:`ks_scf.irp.f`
Create a MO guess if no MOs are present in the EZFIO directory
..c:function:: run
..code:: text
subroutine run
File: :file:`ks_scf.irp.f`
Run SCF calculation
..c:function:: srs_ks_cf
..code:: text
subroutine srs_ks_cf
File: :file:`ks_scf.irp.f`
Produce `Kohn_Sham` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef