xc_xpbe_hole_t_c_lr Module Reference

Calculates the exchange energy for the pbe hole model in a truncated coulomb potential, considering the long range part only. Can be used as longrange correction to a truncated Hartree Fock calculation. More...

Functions/Subroutines
subroutine, public	xpbe_hole_t_c_lr_lda_info (reference, shortform, needs, max_deriv)
	returns various information on the functional More...
subroutine, public	xpbe_hole_t_c_lr_lsd_info (reference, shortform, needs, max_deriv)
	returns various information on the functional More...
subroutine, public	xpbe_hole_t_c_lr_lda_eval (rho_set, deriv_set, order, params)
	evaluates the pbe-hole exchange in a truncated coulomb potential More...
subroutine, public	xpbe_hole_t_c_lr_lsd_eval (rho_set, deriv_set, order, params)
	evaluates the pbe-hole exchange in a truncated coulomb potential More...
elemental subroutine, public	xpbe_hole_t_c_lr_lda_calc_1 (e_0, e_rho, e_ndrho, rho, ndrho, sscale, sx, R, order)
	low level routine that calculates the energy derivatives in one point More...
elemental subroutine, public	xpbe_hole_t_c_lr_lda_calc_2 (e_0, e_rho, e_ndrho, rho, ndrho, sscale, sx, R, order)
	low level routine that calculates the energy derivatives in one point More...

Detailed Description

Calculates the exchange energy for the pbe hole model in a truncated coulomb potential, considering the long range part only. Can be used as longrange correction to a truncated Hartree Fock calculation.

History

Manuel Guidon (01.2009) : initial version

Author

Manuel Guidon (01.2009)

Function/Subroutine Documentation

xpbe_hole_t_c_lr_lda_info()

subroutine, public xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_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
	)

returns 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

01.2009 created [mguidon]

Author

mguidon

Definition at line 90 of file xc_xpbe_hole_t_c_lr.F.

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xpbe_hole_t_c_lr_lsd_info()

subroutine, public xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_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
	)

returns 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

01.2009 created [mguidon]

Author

mguidon

Definition at line 120 of file xc_xpbe_hole_t_c_lr.F.

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xpbe_hole_t_c_lr_lda_eval()

subroutine, public xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	order,
		type(section_vals_type), pointer	params
	)

evaluates the pbe-hole exchange in a truncated coulomb potential

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)
order	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
params	input parameters (scaling,cutoff)

History

01.2009 created [Manuel Guidon]

Author

Manuel Guidon

Note

Definition at line 153 of file xc_xpbe_hole_t_c_lr.F.

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xpbe_hole_t_c_lr_lsd_eval()

subroutine, public xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lsd_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	order,
		type(section_vals_type), pointer	params
	)

evaluates the pbe-hole exchange in a truncated coulomb potential

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)
order	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
params	input parameters (scaling,cutoff)

History

01.2009 created [Manuel Guidon]

Author

Manuel Guidon

Note

Definition at line 303 of file xc_xpbe_hole_t_c_lr.F.

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xpbe_hole_t_c_lr_lda_calc_1()

elemental subroutine, public xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_calc_1	(	real(kind=dp), intent(inout)	e_0,
		real(kind=dp), intent(inout)	e_rho,
		real(kind=dp), intent(inout)	e_ndrho,
		real(kind=dp), intent(in)	rho,
		real(kind=dp), intent(in)	ndrho,
		real(kind=dp), intent(in)	sscale,
		real(kind=dp), intent(in)	sx,
		real(kind=dp), intent(in)	R,
		integer, intent(in)	order
	)

low level routine that calculates the energy derivatives in one point

Parameters

e_0	derivatives of the energy on the grid
e_rho	derivatives of the energy on the grid
e_ndrho	derivatives of the energy on the grid
rho	value of density on the grid
ndrho	value of gradient on the grid
sscale	functional parameters
sx	functional parameters
R	functional parameters
order	order of the derivatives

History

01.2009 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 469 of file xc_xpbe_hole_t_c_lr.F.

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xpbe_hole_t_c_lr_lda_calc_2()

elemental subroutine, public xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_calc_2	(	real(kind=dp), intent(inout)	e_0,
		real(kind=dp), intent(inout)	e_rho,
		real(kind=dp), intent(inout)	e_ndrho,
		real(kind=dp), intent(in)	rho,
		real(kind=dp), intent(in)	ndrho,
		real(kind=dp), intent(in)	sscale,
		real(kind=dp), intent(in)	sx,
		real(kind=dp), intent(in)	R,
		integer, intent(in)	order
	)

low level routine that calculates the energy derivatives in one point

Parameters

e_0	derivatives of the energy on the grid
e_rho	derivatives of the energy on the grid
e_ndrho	derivatives of the energy on the grid
rho	value of density on the grid
ndrho	value of gradient on the grid
sscale	functional parameters
sx	functional parameters
R	functional parameters
order	order of the derivatives

History

01.2009 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 836 of file xc_xpbe_hole_t_c_lr.F.

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