xc_input_constants.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief input constants for xc
! **************************************************************************************************
MODULE xc_input_constants
   IMPLICIT NONE
   PRIVATE
 
   INTEGER, PARAMETER, PUBLIC               :: xc_deriv_pw = 0, &
                                               xc_deriv_spline2 = 1, &
                                               xc_deriv_spline3 = 2, &
                                               xc_deriv_spline2_smooth = 3, &
                                               xc_deriv_spline3_smooth = 4, &
                                               xc_deriv_nn10_smooth = 5, &
                                               xc_deriv_nn50_smooth = 6, &
                                               xc_deriv_collocate = 7
 
   INTEGER, PARAMETER, PUBLIC               :: xc_rho_no_smooth = 0, &
                                               xc_rho_spline2_smooth = 1, &
                                               xc_rho_spline3_smooth = 2, &
                                               xc_rho_nn10 = 3, &
                                               xc_rho_nn50 = 4
 
   INTEGER, PARAMETER, PUBLIC               :: skala_gapw_direct_valence = 1, &
                                               skala_gapw_paw_one_center = 2, &
                                               skala_gapw_cp2k_default = 3, &
                                               skala_gapw_paw_one_center_split = 4
 
   INTEGER, PARAMETER, PUBLIC               :: skala_gapw_common_grid = 1, &
                                               skala_gapw_atom_composite_grid = 2
 
   !VWN xc functional flavours
   INTEGER, PARAMETER, PUBLIC               :: do_vwn5 = 1, &
                                               do_vwn3 = 2
 
   INTEGER, PARAMETER, PUBLIC               :: xc_pbe_orig = 11, &
                                               xc_pbe_rev = 12, &
                                               xc_pbe_sol = 13
 
   INTEGER, PARAMETER, PUBLIC               :: xgga_b88 = 101, &
                                               xgga_b88x = 102, &
                                               xgga_pw86 = 103, &
                                               xgga_pw91 = 104, &
                                               xgga_pbex = 105, &
                                               xgga_revpbe = 106, &
                                               xgga_optx = 107, &
                                               xgga_hcth = 108, &
                                               xgga_tpss = 109, &
                                               xalpha = 110, &
                                               xgga_pbe = 111, &
                                               xgga_opt = 112, &
                                               xgga_ev93 = 113
 
   INTEGER, PARAMETER, PUBLIC               :: cgga_lyp = 201, &
                                               c_pade = 202, &
                                               cgga_hcth93 = 203, &
                                               cgga_hcth120 = 204, &
                                               cgga_hcth147 = 205, &
                                               cgga_hcth407 = 206, &
                                               cgga_cs1 = 207, &
                                               cgga_pw86 = 208, &
                                               c_pw92 = 209, &
                                               c_pw92dmc = 210, &
                                               c_pw92vmc = 211, &
                                               c_pz = 212, &
                                               c_pzdmc = 213, &
                                               c_pzvmc = 214, &
                                               c_vwn = 215, &
                                               cgga_pbe = 216
 
   INTEGER, PARAMETER, PUBLIC               :: ke_ol1 = 301, &
                                               ke_ol2 = 302, &
                                               ke_llp = 303, &
                                               ke_pw86 = 304, &
                                               ke_pw91 = 305, &
                                               ke_lc = 306, &
                                               ke_t92 = 307, &
                                               ke_pbe = 308, &
                                               ke_revpbe = 309, &
                                               ke_tf = 310, &
                                               ke_tfw = 311
 
   INTEGER, PARAMETER, PUBLIC               :: pw_orig = 209, &
                                               pw_dmc = 210, &
                                               pw_vmc = 211
 
   INTEGER, PARAMETER, PUBLIC               :: pz_orig = 212, &
                                               pz_dmc = 213, &
                                               pz_vmc = 214
 
   INTEGER, PARAMETER, PUBLIC               :: xc_b97_orig = 401, &
                                               xc_b97_grimme = 402, &
                                               xc_b97_mardirossian = 403, &
                                               xc_b97_3c = 404
 
END MODULE xc_input_constants