Documentation for module xc_adiabatic_methods

Contains some functions used in the context of adiabatic hybrid functionals

source: xc_adiabatic_methods.F
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public Subroutines/Functions:

- Calculates rescaling factors for XC potentials and energy expression

SUBROUTINErescale_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

Arguments:
POINTER
:: qs_env ...
REAL(dp),
INTENT(inout)
:: hf_energy(*) Array of size 2 containing the two HF energies (Ex^{HF} and Ex^{HF,LR}
POINTER
:: energy QS energy type
REAL(dp),
INTENT(in)
:: adiabatic_lambda Parameters for adiabatic connection
REAL(dp),
INTENT(in)
:: adiabatic_omega Parameters for adiabatic connection
REAL(dp),
INTENT(inout)
:: scale_dex1 scaling coefficient for xc-potentials to be calculated
REAL(dp),
INTENT(inout)
:: scale_ddw0 scaling coefficient for xc-potentials to be calculated
REAL(dp),
INTENT(inout)
:: scale_ddfa scaling coefficient for xc-potentials to be calculated
REAL(dp),
INTENT(inout)
:: scale_dex2 scaling coefficient for xc-potentials to be calculated
REAL(dp),
INTENT(inout)
:: total_energy_xc will contain the full xc energy