Overview of package xc

Routines dealing with xc functionals in CP2K

cp_linked_list_xc_deriv
...
xc
Exchange and Correlation functional calculations
xc_atom
...
xc_b97
calculates the b97 correlation functional
xc_cs1
Calculate the CS1 Functional (Handy s improved LYP functional)
xc_derivative_desc
Module with functions to handle derivative descriptors. derivative description are strings have the following form "(rho)(rho)(rhoa)" which means that it is a forth order derivative, twice with respect to rho, once with respect to rhoa and once with respect to drhoa. Possible derivatives are: - rho: total density - norm_drho: norm of the gradient of the total density - rhoa, rhob: alpha and beta spin density (with LSD) - norm_drhoa, norm_drhob: norm of the gradient of the alpha and beta spin density - drhoa_drhob: scalar product between the gradient of rhoa and the grandient of rhob - tau: the local kinetic part - taua, taub: the kinetic part of the different spins
xc_derivative_set_types
represent a group ofunctional derivatives
xc_derivative_types
Provides types for the management of the xc-functionals and their derivatives.
xc_derivatives
...
xc_exchange_gga
Calculate several different exchange energy functionals with a GGA form
xc_functionals_utilities
Utility routines for the functional calculations
xc_hcth
calculate the Hamprecht, Cohen, Tozer, and Handy (HCTH) exchange functional
xc_input_constants
input constants for xc
xc_ke_gga
Calculate the several different kinetic energy functionals with a GGA form
xc_libxc
calculates a functional from libxc and its derivatives
xc_libxc_wrap
Includes all necessary routines, functions and parameters from libxc. Provides CP2K routines/functions where the LibXC calling list is version dependent. The naming convention for such routines/functions is xc_f90_XXX --> 'xc_libxc_wrap_XXX'. All version independent routines/functions are just bypassed to higher level module file 'xc_libxc'.
xc_lyp
calculates the lyp correlation functional
xc_lyp_adiabatic
Calculates the density_scaled Lyp functional when used in adiabatic hybrids. The energy is given as
xc_optx
calculate optx
xc_pade
Calculate the LDA functional in the Pade approximation Literature: S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
xc_pbe
calculates the pbe correlation functional
xc_perdew86
Calculate the Perdew Correlation from 1986
xc_perdew_wang
Calculate the Perdew-Wang correlation potential and energy density and ist derivatives with respect to the spin-up and spin-down densities up to 3rd order.
xc_perdew_zunger
Calculate the Perdew-Zunger correlation potential and energy density and ist derivatives with respect to the spin-up and spin-down densities up to 3rd order.
xc_rho_cflags_types
contains the structure
xc_rho_set_types
contains the structure
xc_tfw
Calculate the Thomas-Fermi kinetic energy functional plus the von Weizsaecker term
xc_thomas_fermi
Calculate the Thomas-Fermi kinetic energy functional
xc_tpss
Calculates the tpss functional.
xc_vwn
Calculate the LDA functional according to Vosk, Wilk and Nusair Literature: S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980)
xc_xalpha
Calculate the local exchange functional
xc_xbecke88
calculates the Becke 88 exchange functional
xc_xbecke88_long_range
calculates the longrange part of Becke 88 exchange functional
xc_xbecke88_lr_adiabatic
Calculates the density_scaled BECKE88 long-range functional when used in adiabatic hybrids. The energy is given as
xc_xbecke_roussel
Calculates the exchange energy based on the Becke-Roussel exchange hole. Takes advantage of an analytical representation of the hole in order to avoid solving a non-linear equation by means of Newton- Raphson algorithm
xc_xbeef
calculates the Exchange contribution in the BEEF-vdW functional
xc_xbr_pbe_lda_hole_t_c_lr
This functional is a combination of three different exchange hole models. The ingredients are:
xc_xlda_hole_t_c_lr
Calculates the lda exchange hole in a truncated coulomb potential. Can be used as longrange correction for truncated hfx calculations
xc_xpbe_hole_t_c_lr
Calculates the exchange energy for the pbe hole model in a truncated coulomb potential, considering the long range part only. Can be used as longrange correction to a truncated Hartree Fock calculation
xc_xwpbe
Calculates short range exchange part for wPBE functional and averaged PBE exchange-hole functional (omega = 0.0 )