hfx_exx.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	hfx_exx
	Routines to calculate EXX in RPA and energy correction methods.

Functions/Subroutines
subroutine, public	hfx_exx::calculate_exx (qs_env, unit_nr, hfx_sections, x_data, do_gw, do_admm, calc_forces, reuse_hfx, do_im_time, e_ex_from_gw, e_admm_from_gw, t3)
	...
subroutine, public	hfx_exx::add_exx_to_rhs (rhs, qs_env, ext_hfx_section, x_data, recalc_integrals, do_admm, do_ec, do_exx, reuse_hfx)
	Add the EXX contribution to the RHS of the Z-vector equation, namely the HF Hamiltonian.
subroutine, public	hfx_exx::calc_exx_admm_xc_contributions (qs_env, matrix_prim, matrix_aux, x_data, exc, exc_aux_fit, calc_forces, use_virial)
	Calculate the RI_RPAHF / EC_ENVHF ADMM XC contributions to the KS matrices and the respective energies.
subroutine, public	hfx_exx::exx_pre_hfx (ext_hfx_section, x_data, reuse_hfx)
	Prepare the external x_data for integration. Simply change the HFX fraction in case the qs_envx_data is reused.
subroutine, public	hfx_exx::exx_post_hfx (qs_env, x_data, reuse_hfx)
	Revert back to the proper HFX fraction in case qs_envx_data is reused.