xc_xbecke_roussel Module Reference

Calculates the exchange energy based on the Becke-Roussel exchange hole. Takes advantage of an analytical representation of the hole in order to avoid solving a non-linear equation by means of Newton- Raphson algorithm. More...

Functions/Subroutines
subroutine, public	xbecke_roussel_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	xbecke_roussel_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	xbecke_roussel_lda_eval (rho_set, deriv_set, grad_deriv, br_params)
	evaluates the Becke Roussel exchange functional for lda
subroutine, public	xbecke_roussel_lsd_eval (rho_set, deriv_set, grad_deriv, br_params)
	evaluates the Becke Roussel exchange functional for lda
subroutine, public	x_br_lsd_y_lte_0 (rho, ndrho, tau, laplace_rho, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, sx, gamma, grad_deriv)
	full range evaluation for y <= 0
subroutine, public	x_br_lsd_y_gt_0 (rho, ndrho, tau, laplace_rho, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, sx, gamma, grad_deriv)
	Full range evaluation for y > 0.
subroutine, public	x_br_lsd_y_lte_0_cutoff (rho, ndrho, tau, laplace_rho, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, sx, r, gamma, grad_deriv)
	Truncated long range part for y <= 0.
subroutine, public	x_br_lsd_y_gt_0_cutoff (rho, ndrho, tau, laplace_rho, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, sx, r, gamma, grad_deriv)
	Truncated long range part for y > 0.

Detailed Description

Calculates the exchange energy based on the Becke-Roussel exchange hole. Takes advantage of an analytical representation of the hole in order to avoid solving a non-linear equation by means of Newton- Raphson algorithm.

Note

History

12.2008 created [mguidon]

Author

mguidon

Function/Subroutine Documentation

xbecke_roussel_lda_info()

subroutine, public xc_xbecke_roussel::xbecke_roussel_lda_info	(	character(len=*), intent(out), optional	reference,
		character(len=*), intent(out), optional	shortform,
		type(xc_rho_cflags_type), intent(inout), optional	needs,
		integer, intent(out), optional	max_deriv
	)

return various information on the functional

Parameters

reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
max_deriv	controls the number of derivatives

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 90 of file xc_xbecke_roussel.F.

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xbecke_roussel_lsd_info()

subroutine, public xc_xbecke_roussel::xbecke_roussel_lsd_info	(	character(len=*), intent(out), optional	reference,
		character(len=*), intent(out), optional	shortform,
		type(xc_rho_cflags_type), intent(inout), optional	needs,
		integer, intent(out), optional	max_deriv
	)

return various information on the functional

Parameters

reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
max_deriv	...

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 126 of file xc_xbecke_roussel.F.

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xbecke_roussel_lda_eval()

subroutine, public xc_xbecke_roussel::xbecke_roussel_lda_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	br_params
	)

evaluates the Becke Roussel exchange functional for lda

Parameters

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
grad_deriv	degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
br_params	parameters for the becke roussel functional

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 163 of file xc_xbecke_roussel.F.

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xbecke_roussel_lsd_eval()

subroutine, public xc_xbecke_roussel::xbecke_roussel_lsd_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	br_params
	)

evaluates the Becke Roussel exchange functional for lda

Parameters

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
grad_deriv	degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
br_params	parameters for the becke roussel functional

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 360 of file xc_xbecke_roussel.F.

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x_br_lsd_y_lte_0()

subroutine, public xc_xbecke_roussel::x_br_lsd_y_lte_0	(	real(dp), intent(in)	rho,
		real(dp), intent(in)	ndrho,
		real(dp), intent(in)	tau,
		real(dp), intent(in)	laplace_rho,
		real(dp), intent(inout)	e_0,
		real(dp), intent(inout)	e_rho,
		real(dp), intent(inout)	e_ndrho,
		real(dp), intent(inout)	e_tau,
		real(dp), intent(inout)	e_laplace_rho,
		real(dp), intent(in)	sx,
		real(dp), intent(in)	gamma,
		integer, intent(in)	grad_deriv
	)

full range evaluation for y <= 0

Parameters

rho	...
ndrho	...
tau	...
laplace_rho	...
e_0	...
e_rho	...
e_ndrho	...
e_tau	...
e_laplace_rho	...
sx	...
gamma	...
grad_deriv	...

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 571 of file xc_xbecke_roussel.F.

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x_br_lsd_y_gt_0()

subroutine, public xc_xbecke_roussel::x_br_lsd_y_gt_0	(	real(dp), intent(in)	rho,
		real(dp), intent(in)	ndrho,
		real(dp), intent(in)	tau,
		real(dp), intent(in)	laplace_rho,
		real(dp), intent(inout)	e_0,
		real(dp), intent(inout)	e_rho,
		real(dp), intent(inout)	e_ndrho,
		real(dp), intent(inout)	e_tau,
		real(dp), intent(inout)	e_laplace_rho,
		real(dp), intent(in)	sx,
		real(dp), intent(in)	gamma,
		integer, intent(in)	grad_deriv
	)

Full range evaluation for y > 0.

Parameters

rho	...
ndrho	...
tau	...
laplace_rho	...
e_0	...
e_rho	...
e_ndrho	...
e_tau	...
e_laplace_rho	...
sx	...
gamma	...
grad_deriv	...

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 815 of file xc_xbecke_roussel.F.

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x_br_lsd_y_lte_0_cutoff()

subroutine, public xc_xbecke_roussel::x_br_lsd_y_lte_0_cutoff	(	real(dp), intent(in)	rho,
		real(dp), intent(in)	ndrho,
		real(dp), intent(in)	tau,
		real(dp), intent(in)	laplace_rho,
		real(dp), intent(inout)	e_0,
		real(dp), intent(inout)	e_rho,
		real(dp), intent(inout)	e_ndrho,
		real(dp), intent(inout)	e_tau,
		real(dp), intent(inout)	e_laplace_rho,
		real(dp), intent(in)	sx,
		real(dp), intent(in)	r,
		real(dp), intent(in)	gamma,
		integer, intent(in)	grad_deriv
	)

Truncated long range part for y <= 0.

Parameters

rho	...
ndrho	...
tau	...
laplace_rho	...
e_0	...
e_rho	...
e_ndrho	...
e_tau	...
e_laplace_rho	...
sx	...
R	...
gamma	...
grad_deriv	...

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 1073 of file xc_xbecke_roussel.F.

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x_br_lsd_y_gt_0_cutoff()

subroutine, public xc_xbecke_roussel::x_br_lsd_y_gt_0_cutoff	(	real(dp), intent(in)	rho,
		real(dp), intent(in)	ndrho,
		real(dp), intent(in)	tau,
		real(dp), intent(in)	laplace_rho,
		real(dp), intent(inout)	e_0,
		real(dp), intent(inout)	e_rho,
		real(dp), intent(inout)	e_ndrho,
		real(dp), intent(inout)	e_tau,
		real(dp), intent(inout)	e_laplace_rho,
		real(dp), intent(in)	sx,
		real(dp), intent(in)	r,
		real(dp), intent(in)	gamma,
		integer, intent(in)	grad_deriv
	)

Truncated long range part for y > 0.

Parameters

rho	...
ndrho	...
tau	...
laplace_rho	...
e_0	...
e_rho	...
e_ndrho	...
e_tau	...
e_laplace_rho	...
sx	...
R	...
gamma	...
grad_deriv	...

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 1831 of file xc_xbecke_roussel.F.

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