xc_adiabatic_methods Module Reference

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

Functions/Subroutines
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)
	Calculates rescaling factors for XC potentials and energy expression

Detailed Description

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

History

01.2008 created [Manuel Guidon]

Author

Manuel Guidon

Function/Subroutine Documentation

rescale_mcy3_pade()

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
	)

• Calculates rescaling factors for XC potentials and energy expression

Parameters

qs_env	...
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
adiabatic_omega	...
scale_dEx1	scaling coefficient for xc-potentials to be calculated
scale_ddW0	scaling coefficient for xc-potentials to be calculated
scale_dDFA	scaling coefficient for xc-potentials to be calculated
scale_dEx2	scaling coefficient for xc-potentials to be calculated
total_energy_xc	will contain the full xc energy

History

09.2007 created [Manuel Guidon]

Author

Manuel Guidon

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}

Definition at line 57 of file xc_adiabatic_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function: