xc_b97 Module Reference

calculates the b97 correlation functional More...

Functions/Subroutines
subroutine, public	b97_lda_info (b97_params, reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	b97_lsd_info (b97_params, reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	b97_lda_eval (rho_set, deriv_set, grad_deriv, b97_params)
	evaluates the b97 correlation functional for lda More...
subroutine, public	b97_lsd_eval (rho_set, deriv_set, grad_deriv, b97_params)
	evaluates the b 97 xc functional for lsd More...

Detailed Description

calculates the b97 correlation functional

Note

This was generated with the help of a maple worksheet that you can find under doc/b97.mw . I did not add 3. derivatives in the polazied (lsd) case because it would have added lots 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. Other parametrizations (B97-1 by FA Hamprecht, AJ Cohen, DJ Tozer, NC Handy) could be easily added, the maple file should be straightforward to extend to HCTH (and thus implement it also for unrestricted calculations).

History

01.2009 created [fawzi]

Author

fawzi

Function/Subroutine Documentation

b97_lda_info()

subroutine, public xc_b97::b97_lda_info	(	type(section_vals_type), pointer	b97_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

b97_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 186 of file xc_b97.F.

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b97_lsd_info()

subroutine, public xc_b97::b97_lsd_info	(	type(section_vals_type), pointer	b97_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

b97_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 218 of file xc_b97.F.

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b97_lda_eval()

subroutine, public xc_b97::b97_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	b97_params
	)

evaluates the b97 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
b97_params	...

Author

fawzi

Definition at line 251 of file xc_b97.F.

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b97_lsd_eval()

subroutine, public xc_b97::b97_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	b97_params
	)

evaluates the b 97 xc functional for lsd

Parameters

rho_set	...
deriv_set	...
grad_deriv	...
b97_params	...

Author

fawzi

Definition at line 363 of file xc_b97.F.

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