qs_loc_main Module Reference

Driver for the localization that should be general for all the methods available and all the definition of the spread functional Write centers, spread and cubes only if required and for the selected states The localized functions are copied in the standard mos array for the next use. More...

Functions/Subroutines
subroutine, public	qs_loc_driver (qs_env, qs_loc_env, print_loc_section, myspin, ext_mo_coeff)
	set up the calculation of localized orbitals More...

Detailed Description

Driver for the localization that should be general for all the methods available and all the definition of the spread functional Write centers, spread and cubes only if required and for the selected states The localized functions are copied in the standard mos array for the next use.

History

01.2008 Teodoro Laino [tlaino] - University of Zurich

• Merging the two localization codes and updating to new structures 04.2023 JGH Code isolation and refactoring

Author

MI (04.2005)

Function/Subroutine Documentation

qs_loc_driver()

subroutine, public qs_loc_main::qs_loc_driver	(	type(qs_environment_type), pointer	qs_env,
		type(qs_loc_env_type), pointer	qs_loc_env,
		type(section_vals_type), pointer	print_loc_section,
		integer, intent(in)	myspin,
		type(cp_fm_type), intent(in), optional, target	ext_mo_coeff
	)

set up the calculation of localized orbitals

Parameters

qs_env	...
qs_loc_env	...
print_loc_section	...
myspin	...
ext_mo_coeff	...

History

04.2005 created [MI] 04.2023 refactored [JGH]

Author

MI

Definition at line 95 of file qs_loc_main.F.

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