qs_external_potential Module Reference

Routines to handle an external electrostatic field The external field can be generic and is provided by user input. More...

Functions/Subroutines
subroutine, public	external_e_potential (qs_env)
	Computes the external potential on the grid.
subroutine, public	external_c_potential (qs_env, calculate_forces)
	Computes the force and the energy due to the external potential on the cores.
subroutine, public	interpolate_external_potential (r, grid, func, dfunc, calc_derivatives)
	subroutine that interpolates the value of the external potential at position r based on the values on the realspace grid

Detailed Description

Routines to handle an external electrostatic field The external field can be generic and is provided by user input.

Function/Subroutine Documentation

external_e_potential()

subroutine, public qs_external_potential::external_e_potential

(

type(qs_environment_type), pointer

qs_env

)

Computes the external potential on the grid.

Parameters

qs_env

...

Date

12.2009

Author

Teodoro Laino [tlaino]

Definition at line 67 of file qs_external_potential.F.

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external_c_potential()

subroutine, public qs_external_potential::external_c_potential	(	type(qs_environment_type), pointer	qs_env,
		logical, optional	calculate_forces )

Computes the force and the energy due to the external potential on the cores.

Parameters

qs_env	...
calculate_forces	...

Date

12.2009

Author

Teodoro Laino [tlaino]

Definition at line 171 of file qs_external_potential.F.

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interpolate_external_potential()

subroutine, public qs_external_potential::interpolate_external_potential	(	real(kind=dp), dimension(3), intent(in)	r,
		type(pw_r3d_rs_type), pointer	grid,
		real(kind=dp), intent(out), optional	func,
		real(kind=dp), dimension(3), intent(out), optional	dfunc,
		logical, intent(in), optional	calc_derivatives )

subroutine that interpolates the value of the external potential at position r based on the values on the realspace grid

Parameters

r	...
grid	external potential pw grid, vee
func	value of vee at r
dfunc	derivatives of vee at r
calc_derivatives	calc dfunc

Definition at line 375 of file qs_external_potential.F.

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