xc_derivative_desc Module Reference

Module with functions to handle derivative descriptors. derivative description are strings have the following form "rhorhorhoa" which means that it is a forth order derivative, twice with respect to rho, once with respect to rhoa and once with respect to drhoa. Possible derivatives are: More...

Functions/Subroutines
integer function, public	desc_to_id (desc)
	... More...
character(len=max_label_length) function, public	id_to_desc (id)
	... More...
subroutine, public	create_split_desc (desc, split_desc)
	... More...
subroutine, public	standardize_desc (desc, split_desc)
	... More...

Variables
integer, parameter, public	deriv_rho = 1
integer, parameter, public	deriv_rhoa = 2
integer, parameter, public	deriv_rhob = 3
integer, parameter, public	deriv_norm_drho = 4
integer, parameter, public	deriv_norm_drhoa = 5
integer, parameter, public	deriv_norm_drhob = 6
integer, parameter, public	deriv_tau = 7
integer, parameter, public	deriv_tau_a = 8
integer, parameter, public	deriv_tau_b = 9
integer, parameter, public	deriv_laplace_rho = 10
integer, parameter, public	deriv_laplace_rhoa = 11
integer, parameter, public	deriv_laplace_rhob = 12

Detailed Description

Module with functions to handle derivative descriptors. derivative description are strings have the following form "rhorhorhoa" which means that it is a forth order derivative, twice with respect to rho, once with respect to rhoa and once with respect to drhoa. Possible derivatives are:

• rho: total density
• norm_drho: norm of the gradient of the total density
• rhoa, rhob: alpha and beta spin density (with LSD)
• norm_drhoa, norm_drhob: norm of the gradient of the alpha and beta spin density
• tau: the local kinetic part
• taua, taub: the kinetic part of the different spins

  Note

  add drhox, drhoy, drhoz, drhoax,...?

  Author

  thomas & fawzi

Function/Subroutine Documentation

desc_to_id()

integer function, public xc_derivative_desc::desc_to_id

(

character(len=*), intent(in)

desc

)

...

Parameters

desc

...

Returns

...

Definition at line 64 of file xc_derivative_desc.F.

id_to_desc()

character(len=max_label_length) function, public xc_derivative_desc::id_to_desc

(

integer, intent(in)

id

)

...

Parameters

id

...

Returns

...

Definition at line 104 of file xc_derivative_desc.F.

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create_split_desc()

subroutine, public xc_derivative_desc::create_split_desc	(	integer, dimension(:), intent(in)	desc,
		integer, dimension(:), pointer	split_desc
	)

...

Parameters

desc	...
split_desc	...

Definition at line 144 of file xc_derivative_desc.F.

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standardize_desc()

subroutine, public xc_derivative_desc::standardize_desc	(	integer, dimension(:), intent(in)	desc,
		integer, dimension(:), intent(out), allocatable	split_desc
	)

...

Parameters

desc	...
split_desc	...

Definition at line 165 of file xc_derivative_desc.F.

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Variable Documentation

deriv_rho

integer, parameter, public xc_derivative_desc::deriv_rho = 1

Definition at line 35 of file xc_derivative_desc.F.

deriv_rhoa

integer, parameter, public xc_derivative_desc::deriv_rhoa = 2

Definition at line 35 of file xc_derivative_desc.F.

deriv_rhob

integer, parameter, public xc_derivative_desc::deriv_rhob = 3

Definition at line 35 of file xc_derivative_desc.F.

deriv_norm_drho

integer, parameter, public xc_derivative_desc::deriv_norm_drho = 4

Definition at line 35 of file xc_derivative_desc.F.

deriv_norm_drhoa

integer, parameter, public xc_derivative_desc::deriv_norm_drhoa = 5

Definition at line 35 of file xc_derivative_desc.F.

deriv_norm_drhob

integer, parameter, public xc_derivative_desc::deriv_norm_drhob = 6

Definition at line 35 of file xc_derivative_desc.F.

deriv_tau

integer, parameter, public xc_derivative_desc::deriv_tau = 7

Definition at line 35 of file xc_derivative_desc.F.

deriv_tau_a

integer, parameter, public xc_derivative_desc::deriv_tau_a = 8

Definition at line 35 of file xc_derivative_desc.F.

deriv_tau_b

integer, parameter, public xc_derivative_desc::deriv_tau_b = 9

Definition at line 35 of file xc_derivative_desc.F.

deriv_laplace_rho

integer, parameter, public xc_derivative_desc::deriv_laplace_rho = 10

Definition at line 35 of file xc_derivative_desc.F.

deriv_laplace_rhoa

integer, parameter, public xc_derivative_desc::deriv_laplace_rhoa = 11

Definition at line 35 of file xc_derivative_desc.F.

deriv_laplace_rhob

integer, parameter, public xc_derivative_desc::deriv_laplace_rhob = 12

Definition at line 35 of file xc_derivative_desc.F.