xc_pbe Module Reference

calculates the pbe correlation functional More...

Functions/Subroutines
subroutine, public	pbe_lda_info (pbe_params, reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	pbe_lsd_info (pbe_params, reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	pbe_lda_eval (rho_set, deriv_set, grad_deriv, pbe_params)
	evaluates the pbe correlation functional for lda More...
subroutine, public	pbe_lsd_eval (rho_set, deriv_set, grad_deriv, pbe_params)
	evaluates the becke 88 exchange functional for lsd More...

Detailed Description

calculates the pbe correlation functional

Note

This was generated with the help of a maple worksheet that you can find under doc/pbe.mw . I did not add 3. derivatives in the polazied (lsd) case because it would have added 2500 lines of code. If you need them the worksheet is already prepared for them, and by uncommenting a couple of lines you should be able to generate them.

History

09.2004 created [fawzi]

Author

fawzi

Function/Subroutine Documentation

pbe_lda_info()

subroutine, public xc_pbe::pbe_lda_info	(	type(section_vals_type), pointer	pbe_params,
		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

pbe_params	section selecting the various parameters for the functional
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	...

Author

fawzi

Definition at line 69 of file xc_pbe.F.

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pbe_lsd_info()

subroutine, public xc_pbe::pbe_lsd_info	(	type(section_vals_type), pointer	pbe_params,
		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

pbe_params	section selecting the various parameters for the functional
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	...

Author

fawzi

Definition at line 173 of file xc_pbe.F.

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pbe_lda_eval()

subroutine, public xc_pbe::pbe_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	pbe_params
	)

evaluates the pbe correlation 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
pbe_params	...

Author

fawzi

Definition at line 279 of file xc_pbe.F.

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pbe_lsd_eval()

subroutine, public xc_pbe::pbe_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	pbe_params
	)

evaluates the becke 88 exchange functional for lsd

Parameters

rho_set	...
deriv_set	...
grad_deriv	...
pbe_params	...

Author

fawzi

Definition at line 1325 of file xc_pbe.F.

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