Documentation for module hfx_admm_utils

Utilities for hfx and admm methods

source: hfx_admm_utils.F
Loading...

public Subroutines/Functions:

This routine modifies the xc section depending on the potential type used for the HF exchange and the resulting correction term. Currently three types of corrections are implemented:
...
Add the hfx contributions to the Hamiltonian
Add the hfx contributions to the Hamiltonian

SUBROUTINEcreate_admm_xc_section(qs_env, xc_section, admm_env)

This routine modifies the xc section depending on the potential type used for the HF exchange and the resulting correction term. Currently three types of corrections are implemented:

Arguments:
POINTER
:: qs_env the qs environment
POINTER
:: xc_section the original xc_section
TYPE(admm_type),
POINTER
:: admm_env the ADMM environment

SUBROUTINEhfx_admm_init(qs_env, do_mp2_hfx)

...

Arguments:
POINTER
:: qs_env ...
LOGICAL,
INTENT(in),
OPTIONAL
:: do_mp2_hfx ...

SUBROUTINEhfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace)

Add the hfx contributions to the Hamiltonian

Arguments:
POINTER
:: qs_env ...
POINTER
:: matrix_ks(:,:) ...
POINTER
:: rho ...
POINTER
:: energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
LOGICAL,
INTENT(in)
:: just_energy ...
TYPE(pw_p_type),
POINTER
:: v_rspace_new(:) ...
TYPE(pw_p_type),
POINTER
:: v_tau_rspace(:) ...

SUBROUTINEtddft_hfx_matrix(matrix_ks, rho_ao, qs_env)

Add the hfx contributions to the Hamiltonian

Arguments:
POINTER
:: matrix_ks(:) Kohn-Sham matrix (updated on exit)
POINTER
:: rho_ao(:) electron density expressed in terms of atomic orbitals
POINTER
:: qs_env Quickstep environment