xc_lyp_adiabatic Module Reference

Calculates the density_scaled Lyp functional when used in adiabatic hybrids. The energy is given as. More...

Functions/Subroutines
subroutine, public	lyp_adiabatic_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	lyp_adiabatic_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	lyp_adiabatic_lda_eval (rho_set, deriv_set, grad_deriv, lyp_adiabatic_params)
	... More...
subroutine, public	lyp_adiabatic_lsd_eval (rho_set, deriv_set, grad_deriv, lyp_adiabatic_params)
	... More...

Detailed Description

Calculates the density_scaled Lyp functional when used in adiabatic hybrids. The energy is given as.

Ec = 2*lambda*Ec(rho/lambda) + lambda^2*d/dlambda(Ec(rho/lambda)),

where rho/lambda is the scaled density

History

1.2008 created [mguidon]

Author

Manuel Guidon

Function/Subroutine Documentation

lyp_adiabatic_lda_info()

subroutine, public xc_lyp_adiabatic::lyp_adiabatic_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	...

History

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 64 of file xc_lyp_adiabatic.F.

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lyp_adiabatic_lsd_info()

subroutine, public xc_lyp_adiabatic::lyp_adiabatic_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

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 95 of file xc_lyp_adiabatic.F.

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lyp_adiabatic_lda_eval()

subroutine, public xc_lyp_adiabatic::lyp_adiabatic_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	lyp_adiabatic_params
	)

...

Parameters

rho_set	...
deriv_set	...
grad_deriv	...
lyp_adiabatic_params	...

History

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 124 of file xc_lyp_adiabatic.F.

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lyp_adiabatic_lsd_eval()

subroutine, public xc_lyp_adiabatic::lyp_adiabatic_lsd_eval	(	type(xc_rho_set_type)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	lyp_adiabatic_params
	)

...

Parameters

rho_set	...
deriv_set	...
grad_deriv	...
lyp_adiabatic_params	...

History

01.2008 created [fawzi]

Author

Manuel Guidon

Definition at line 326 of file xc_lyp_adiabatic.F.

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