qs_harris_utils Module Reference

Harris method environment setup and handling. More...

Functions/Subroutines
subroutine, public	harris_env_create (qs_env, harris_env, harris_section)
	Allocates and intitializes harris_env.
subroutine, public	harris_write_input (harris_env)
	Print out the Harris method input section.
subroutine, public	harris_density_update (qs_env, harris_env)
	...
subroutine, public	calculate_harris_density (qs_env, rhoin, rho_struct)
	...
subroutine, public	harris_set_potentials (harris_env, vh_rspace, vxc_rspace)
	...
subroutine, public	harris_energy_correction (qs_env, calculate_forces)
	...

Detailed Description

Harris method environment setup and handling.

History

2024.07 created

Author

JGH

Function/Subroutine Documentation

harris_env_create()

subroutine, public qs_harris_utils::harris_env_create	(	type(qs_environment_type), pointer	qs_env,
		type(harris_type), pointer	harris_env,
		type(section_vals_type), optional, pointer	harris_section
	)

Allocates and intitializes harris_env.

Parameters

qs_env	The QS environment
harris_env	The Harris method environment (the object to create)
harris_section	The Harris method input section

History

2024.07 created

Author

JGH

Definition at line 96 of file qs_harris_utils.F.

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harris_write_input()

subroutine, public qs_harris_utils::harris_write_input

(

type(harris_type), pointer

harris_env

)

Print out the Harris method input section.

Parameters

harris_env

...

History

2024.07 created [JGH]

Author

JGH

Definition at line 165 of file qs_harris_utils.F.

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harris_density_update()

subroutine, public qs_harris_utils::harris_density_update	(	type(qs_environment_type), pointer	qs_env,
		type(harris_type), pointer	harris_env
	)

...

Parameters

qs_env	...
harris_env	...

Definition at line 221 of file qs_harris_utils.F.

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calculate_harris_density()

subroutine, public qs_harris_utils::calculate_harris_density	(	type(qs_environment_type), pointer	qs_env,
		type(harris_rhoin_type), intent(in)	rhoin,
		type(qs_rho_type), intent(inout)	rho_struct
	)

...

Parameters

qs_env	...
rhoin	...
rho_struct	...

Definition at line 301 of file qs_harris_utils.F.

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harris_set_potentials()

subroutine, public qs_harris_utils::harris_set_potentials	(	type(harris_type), pointer	harris_env,
		type(pw_r3d_rs_type), intent(in)	vh_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	vxc_rspace
	)

...

Parameters

harris_env	...
vh_rspace	...
vxc_rspace	...

Definition at line 439 of file qs_harris_utils.F.

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harris_energy_correction()

subroutine, public qs_harris_utils::harris_energy_correction	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
calculate_forces	...

Definition at line 488 of file qs_harris_utils.F.

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