qs_scf_initialization Module Reference

Utility routines for qs_scf. More...

Functions/Subroutines
subroutine, public	qs_scf_env_initialize (qs_env, scf_env, scf_control, scf_section)
	initializes input parameters if needed or restores values from previous runs to fill scf_env with the values required for scf More...
subroutine, public	qs_scf_env_init_basic (qs_env, scf_env)
	initializes input parameters if needed for non-scf calclulations using diagonalization More...

Detailed Description

Utility routines for qs_scf.

Function/Subroutine Documentation

qs_scf_env_initialize()

subroutine, public qs_scf_initialization::qs_scf_env_initialize	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), optional, pointer	scf_control,
		type(section_vals_type), optional, pointer	scf_section
	)

initializes input parameters if needed or restores values from previous runs to fill scf_env with the values required for scf

Parameters

qs_env	the qs_environment where to perform the scf procedure
scf_env	...
scf_control	...
scf_section	...

Definition at line 132 of file qs_scf_initialization.F.

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qs_scf_env_init_basic()

subroutine, public qs_scf_initialization::qs_scf_env_init_basic	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env
	)

initializes input parameters if needed for non-scf calclulations using diagonalization

Parameters

qs_env	the qs_environment where to perform the scf procedure
scf_env	...

Definition at line 190 of file qs_scf_initialization.F.

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