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 )