hfx_admm_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	hfx_admm_utils
	Utilities for hfx and admm methods.

Functions/Subroutines
subroutine, public	hfx_admm_utils::hfx_admm_init (qs_env, calculate_forces)
	...
subroutine, public	hfx_admm_utils::aux_admm_init (qs_env, mos, admm_env, admm_control, basis_type)
	Minimal setup routine for admm_env No forces No k-points No DFT correction terms.
subroutine, public	hfx_admm_utils::hfx_ks_matrix_kp (qs_env, matrix_ks, energy, calculate_forces)
	Add the HFX K-point contribution to the real-space Hamiltonians.
subroutine, public	hfx_admm_utils::hfx_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.
subroutine, public	hfx_admm_utils::create_admm_xc_section (x_data, 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:
subroutine, public	hfx_admm_utils::tddft_hfx_matrix (matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, external_hfx_sections, external_x_data, external_para_env)
	Add the hfx contributions to the Hamiltonian.