hfx_exx Module Reference

Routines to calculate EXX in RPA and energy correction methods. More...

Functions/Subroutines
subroutine, public	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	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	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	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	exx_post_hfx (qs_env, x_data, reuse_hfx)
	Revert back to the proper HFX fraction in case qs_envx_data is reused.

Detailed Description

Routines to calculate EXX in RPA and energy correction methods.

History

07.2020 separated from mp2.F [F. Stein, code by Jan Wilhelm] 06.2022 EXX contribution to the forces [A. Bussy] 03.2023 Generalized for energy correction methods

Author

Jan Wilhelm, Frederick Stein, Augustin Bussy, Fabian Belleflamme

Function/Subroutine Documentation

calculate_exx()

subroutine, public hfx_exx::calculate_exx	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	unit_nr,
		type(section_vals_type), pointer	hfx_sections,
		type(hfx_type), dimension(:, :), pointer	x_data,
		logical, intent(in)	do_gw,
		logical, intent(in)	do_admm,
		logical, intent(in)	calc_forces,
		logical, intent(in)	reuse_hfx,
		logical, intent(in)	do_im_time,
		real(kind=dp), intent(in)	e_ex_from_gw,
		real(kind=dp), dimension(2), intent(in)	e_admm_from_gw,
		real(kind=dp), intent(in)	t3
	)

...

Parameters

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	...

Definition at line 103 of file hfx_exx.F.

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add_exx_to_rhs()

subroutine, public hfx_exx::add_exx_to_rhs	(	type(dbcsr_p_type), dimension(:), intent(in)	rhs,
		type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	ext_hfx_section,
		type(hfx_type), dimension(:, :), pointer	x_data,
		logical, intent(in), optional	recalc_integrals,
		logical, intent(in), optional	do_admm,
		logical, intent(in), optional	do_ec,
		logical, intent(in), optional	do_exx,
		logical, intent(in), optional	reuse_hfx
	)

Add the EXX contribution to the RHS of the Z-vector equation, namely the HF Hamiltonian.

Parameters

rhs	...
qs_env	...
ext_hfx_section	...
x_data	...
recalc_integrals	...
do_admm	...
do_ec	...
do_exx	...
reuse_hfx	...

Definition at line 323 of file hfx_exx.F.

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calc_exx_admm_xc_contributions()

subroutine, public hfx_exx::calc_exx_admm_xc_contributions	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix_prim,
		type(dbcsr_p_type), dimension(:), pointer	matrix_aux,
		type(hfx_type), dimension(:, :), pointer	x_data,
		real(dp), intent(inout)	exc,
		real(dp), intent(inout)	exc_aux_fit,
		logical, intent(in)	calc_forces,
		logical, intent(in)	use_virial
	)

Calculate the RI_RPAHF / EC_ENVHF ADMM XC contributions to the KS matrices and the respective energies.

Parameters

qs_env	...
matrix_prim	...
matrix_aux	...
x_data	...
exc	...
exc_aux_fit	...
calc_forces	...
use_virial	...

Definition at line 627 of file hfx_exx.F.

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exx_pre_hfx()

subroutine, public hfx_exx::exx_pre_hfx	(	type(section_vals_type), pointer	ext_hfx_section,
		type(hfx_type), dimension(:, :), pointer	x_data,
		logical	reuse_hfx
	)

Prepare the external x_data for integration. Simply change the HFX fraction in case the qs_envx_data is reused.

Parameters

ext_hfx_section	...
x_data	...
reuse_hfx	...

Definition at line 734 of file hfx_exx.F.

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exx_post_hfx()

subroutine, public hfx_exx::exx_post_hfx	(	type(qs_environment_type), pointer	qs_env,
		type(hfx_type), dimension(:, :), pointer	x_data,
		logical	reuse_hfx
	)

Revert back to the proper HFX fraction in case qs_envx_data is reused.

Parameters

qs_env	...
x_data	...
reuse_hfx	...

Definition at line 759 of file hfx_exx.F.

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