xc_adiabatic_methods Namespace Reference

Contains some functions used in the context of adiabatic hybrid functionals. More...

Functions
subroutine, public	rescale_MCY3_pade (qs_env, hf_energy, energy, adiabatic_lambda, adiabatic_omega, scale_dEx1, scale_ddW0, scale_dDFA, scale_dEx2, total_energy_xc, error)
	Calculates rescaling factors for XC potentials and energy expression

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Detailed Description

Contains some functions used in the context of adiabatic hybrid functionals.

History

01.2008 created [Manuel Guidon]

Author:

Manuel Guidon

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Function Documentation

subroutine,public xc_adiabatic_methods::rescale_MCY3_pade	(	TYPE(qs_environment_type),pointer	qs_env,
		REAL(dp),dimension(*),intent(inout)	hf_energy,
		TYPE(qs_energy_type),pointer	energy,
		REAL(dp),intent(in)	adiabatic_lambda,
		REAL(dp),intent(in)	adiabatic_omega,
		REAL(dp),intent(inout)	scale_dEx1,
		REAL(dp),intent(inout)	scale_ddW0,
		REAL(dp),intent(inout)	scale_dDFA,
		REAL(dp),intent(inout)	scale_dEx2,
		REAL(dp),intent(inout)	total_energy_xc,
		TYPE(cp_error_type),intent(inout)	error
	)

• Calculates rescaling factors for XC potentials and energy expression

Parameters:

qs_en	v
hf_energy	Array of size 2 containing the two HF energies (Ex^{HF} and Ex^{HF,LR}
energy	QS energy type
adiabatic_lambda,adiabatic_omega,:	Parameters for adiabatic connection
scale_	* : scaling coefficients for xc-potentials to be calculated
total_energy	will contain the full xc energy
error	variable to control error logging, stopping,... see module cp_error_handling

Note:

• Model for adiabatic connection:

W_lambda = a + b*lambda/(1+c*lambda) Exc = a + b*(c-log(1+c)/c^2) a = Ex^{HF} b = -c1*2*omega/sqrt(PI)*nelectron c = -1/lambda - b/(Ex^{HF}-W_lambda^{BLYP} + c2*W_lambda^{B88,LR}-c3*W_lambda^{HF,LR}

History

09.2007 created [Manuel Guidon]

Author:

Manuel Guidon

Definition at line 53 of file xc_adiabatic_methods.f90.

References input_constants::do_hfx_potential_coulomb, error, qs_mo_types::get_mo_set(), qs_environment_types::get_qs_env(), and mathconstants::oorootpi.

Referenced by xc_adiabatic_utils::rescale_xc_potential().

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