hfx_pw_methods Module Reference

Test routines for HFX caclulations using PW. More...

Functions/Subroutines
subroutine, public	pw_hfx (qs_env, ehfx, hfx_section, poisson_env, auxbas_pw_pool, irep)
	computes the Hartree-Fock energy brute force in a pw basis

Detailed Description

Test routines for HFX caclulations using PW.

History

refactoring 03-2011 [MI] Made GAPW compatible 12.2019 (A. Bussy) Refactored from hfx_admm_utils (JGH)

Author

MI

Function/Subroutine Documentation

pw_hfx()

subroutine, public hfx_pw_methods::pw_hfx	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(in)	ehfx,
		type(section_vals_type), pointer	hfx_section,
		type(pw_poisson_type), pointer	poisson_env,
		type(pw_pool_type), pointer	auxbas_pw_pool,
		integer	irep
	)

computes the Hartree-Fock energy brute force in a pw basis

Parameters

qs_env	...
ehfx	...
hfx_section	...
poisson_env	...
auxbas_pw_pool	...
irep	...

History

12.2007 created [Joost VandeVondele]

Note

only computes the HFX energy, no derivatives as yet

Definition at line 83 of file hfx_pw_methods.F.

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