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

• rs_ks_scf

Providers

ao_potential_alpha_xc

File : pot_functionals.irp.f

double precision, allocatable   :: ao_potential_alpha_xc        (ao_num,ao_num)
double precision, allocatable   :: ao_potential_beta_xc (ao_num,ao_num)

Needs:

ao_num potential_c_alpha_ao

potential_x_alpha_ao potential_xc_alpha_ao

same_xc_func

Needed by:

fock_matrix_ao_alpha

rs_ks_energy

ao_potential_beta_xc

File : pot_functionals.irp.f

double precision, allocatable   :: ao_potential_alpha_xc        (ao_num,ao_num)
double precision, allocatable   :: ao_potential_beta_xc (ao_num,ao_num)

Needs:

ao_num potential_c_alpha_ao

potential_x_alpha_ao potential_xc_alpha_ao

same_xc_func

Needed by:

fock_matrix_ao_alpha

rs_ks_energy

e_correlation_dft

File : pot_functionals.irp.f

double precision        :: e_correlation_dft

Needs:

energy_c

Needed by:

extra_e_contrib_density

rs_ks_energy

e_exchange_dft

File : pot_functionals.irp.f

double precision        :: e_exchange_dft

Needs:

energy_x

Needed by:

extra_e_contrib_density

rs_ks_energy

fock_matrix_alpha_no_xc_ao

File : fock_matrix_rs_ks.irp.f

double precision, allocatable   :: fock_matrix_alpha_no_xc_ao   (ao_num,ao_num)
double precision, allocatable   :: fock_matrix_beta_no_xc_ao    (ao_num,ao_num)

Mono electronic an Coulomb matrix in ao basis set

Needs:

ao_num

ao_one_e_integrals

ao_two_e_integral_alpha

Needed by:

fock_matrix_ao_alpha

fock_matrix_beta_no_xc_ao

File : fock_matrix_rs_ks.irp.f

double precision, allocatable   :: fock_matrix_alpha_no_xc_ao   (ao_num,ao_num)
double precision, allocatable   :: fock_matrix_beta_no_xc_ao    (ao_num,ao_num)

Mono electronic an Coulomb matrix in ao basis set

Needs:

ao_num

ao_one_e_integrals

ao_two_e_integral_alpha

Needed by:

fock_matrix_ao_alpha

fock_matrix_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

one_e_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

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

trace_potential_xc

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

two_e_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

check_coherence_functional:

File : rs_ks_scf.irp.f

subroutine check_coherence_functional

Needs:

correlation_functional

exchange_functional

Called by:

rs_ks_scf()