rpa_gw_sigma_x Module Reference

Routines to calculate EXX within GW. More...

Functions/Subroutines
subroutine, public	compute_vec_sigma_x_minus_vxc_gw (qs_env, mp2_env, mos_mp2, energy_ex, energy_xc_admm, t3, unit_nr)
	...

Detailed Description

Routines to calculate EXX within GW.

History

07.2020 separated from mp2.F [F. Stein, code by Jan Wilhelm] 07.2024 determine number of corrected MOs from BSE cutoffs [Maximilian Graml]

Author

Jan Wilhelm, Frederick Stein

Function/Subroutine Documentation

compute_vec_sigma_x_minus_vxc_gw()

subroutine, public rpa_gw_sigma_x::compute_vec_sigma_x_minus_vxc_gw	(	type(qs_environment_type), pointer	qs_env,
		type(mp2_type)	mp2_env,
		type(mo_set_type), dimension(:), intent(in)	mos_mp2,
		real(kind=dp), intent(out)	energy_ex,
		real(kind=dp), dimension(2), intent(out)	energy_xc_admm,
		real(kind=dp), intent(out)	t3,
		integer, intent(in)	unit_nr
	)

...

Parameters

qs_env	...
mp2_env	...
mos_mp2	...
energy_ex	...
energy_xc_admm	...
t3	...
unit_nr	...

History

04.2015 created

Author

Jan Wilhelm

Definition at line 114 of file rpa_gw_sigma_x.F.

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