Documentation for module xc_input_constants

input constants for xc

source: xc_input_constants.F
Loading...

Parameters:

INTEGER
:: cgga_cs1 = 207
INTEGER
:: cgga_hcth120 = 204
INTEGER
:: cgga_hcth147 = 205
INTEGER
:: cgga_hcth407 = 206
INTEGER
:: cgga_hcth93 = 203
INTEGER
:: cgga_lyp = 201
INTEGER
:: cgga_pbe = 216
INTEGER
:: cgga_pw86 = 208
INTEGER
:: c_pade = 202
INTEGER
:: c_pw92 = 209
INTEGER
:: c_pw92dmc = 210
INTEGER
:: c_pw92vmc = 211
INTEGER
:: c_pz = 212
INTEGER
:: c_pzdmc = 213
INTEGER
:: c_pzvmc = 214
INTEGER
:: c_vwn = 215
INTEGER
:: do_vwn3 = 2
INTEGER
:: do_vwn5 = 1
INTEGER
:: ke_lc = 306
INTEGER
:: ke_llp = 303
INTEGER
:: ke_ol1 = 301
INTEGER
:: ke_ol2 = 302
INTEGER
:: ke_pbe = 308
INTEGER
:: ke_pw86 = 304
INTEGER
:: ke_pw91 = 305
INTEGER
:: ke_revpbe = 309
INTEGER
:: ke_t92 = 307
INTEGER
:: ke_tf = 310
INTEGER
:: ke_tfw = 311
INTEGER
:: pw_dmc = 210
INTEGER
:: pw_orig = 209
INTEGER
:: pw_vmc = 211
INTEGER
:: pz_dmc = 213
INTEGER
:: pz_orig = 212
INTEGER
:: pz_vmc = 214
INTEGER
:: xalpha = 110
INTEGER
:: xc_b97_3c = 404
INTEGER
:: xc_b97_grimme = 402
INTEGER
:: xc_b97_mardirossian = 403
INTEGER
:: xc_b97_orig = 401
INTEGER
:: xc_debug_new_routine = 4
INTEGER
:: xc_deriv_collocate = 7
INTEGER
:: xc_deriv_nn10_smooth = 5
INTEGER
:: xc_deriv_nn50_smooth = 6
INTEGER
:: xc_deriv_pw = 0
INTEGER
:: xc_deriv_spline2 = 1
INTEGER
:: xc_deriv_spline2_smooth = 3
INTEGER
:: xc_deriv_spline3 = 2
INTEGER
:: xc_deriv_spline3_smooth = 4
INTEGER
:: xc_new_f_routine = 1
INTEGER
:: xc_old_f_routine = 0
INTEGER
:: xc_pbe_orig = 11
INTEGER
:: xc_pbe_rev = 12
INTEGER
:: xc_pbe_sol = 13
INTEGER
:: xc_rho_nn10 = 3
INTEGER
:: xc_rho_nn50 = 4
INTEGER
:: xc_rho_no_smooth = 0
INTEGER
:: xc_rho_spline2_smooth = 1
INTEGER
:: xc_rho_spline3_smooth = 2
INTEGER
:: xc_test_lsd_f_routine = 3
INTEGER
:: xgga_b88 = 101
INTEGER
:: xgga_b88x = 102
INTEGER
:: xgga_ev93 = 113
INTEGER
:: xgga_hcth = 108
INTEGER
:: xgga_opt = 112
INTEGER
:: xgga_optx = 107
INTEGER
:: xgga_pbe = 111
INTEGER
:: xgga_pbex = 105
INTEGER
:: xgga_pw86 = 103
INTEGER
:: xgga_pw91 = 104
INTEGER
:: xgga_revpbe = 106
INTEGER
:: xgga_tpss = 109