(git:6a2e663)
Variables
xc_input_constants Module Reference

input constants for xc More...

Variables

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

Detailed Description

input constants for xc

Variable Documentation

◆ xc_deriv_pw

integer, parameter, public xc_input_constants::xc_deriv_pw = 0

Definition at line 14 of file xc_input_constants.F.

◆ xc_deriv_spline2

integer, parameter, public xc_input_constants::xc_deriv_spline2 = 1

Definition at line 14 of file xc_input_constants.F.

◆ xc_deriv_spline3

integer, parameter, public xc_input_constants::xc_deriv_spline3 = 2

Definition at line 14 of file xc_input_constants.F.

◆ xc_deriv_spline2_smooth

integer, parameter, public xc_input_constants::xc_deriv_spline2_smooth = 3

Definition at line 14 of file xc_input_constants.F.

◆ xc_deriv_spline3_smooth

integer, parameter, public xc_input_constants::xc_deriv_spline3_smooth = 4

Definition at line 14 of file xc_input_constants.F.

◆ xc_deriv_nn10_smooth

integer, parameter, public xc_input_constants::xc_deriv_nn10_smooth = 5

Definition at line 14 of file xc_input_constants.F.

◆ xc_deriv_nn50_smooth

integer, parameter, public xc_input_constants::xc_deriv_nn50_smooth = 6

Definition at line 14 of file xc_input_constants.F.

◆ xc_deriv_collocate

integer, parameter, public xc_input_constants::xc_deriv_collocate = 7

Definition at line 14 of file xc_input_constants.F.

◆ xc_rho_no_smooth

integer, parameter, public xc_input_constants::xc_rho_no_smooth = 0

Definition at line 23 of file xc_input_constants.F.

◆ xc_rho_spline2_smooth

integer, parameter, public xc_input_constants::xc_rho_spline2_smooth = 1

Definition at line 23 of file xc_input_constants.F.

◆ xc_rho_spline3_smooth

integer, parameter, public xc_input_constants::xc_rho_spline3_smooth = 2

Definition at line 23 of file xc_input_constants.F.

◆ xc_rho_nn10

integer, parameter, public xc_input_constants::xc_rho_nn10 = 3

Definition at line 23 of file xc_input_constants.F.

◆ xc_rho_nn50

integer, parameter, public xc_input_constants::xc_rho_nn50 = 4

Definition at line 23 of file xc_input_constants.F.

◆ do_vwn5

integer, parameter, public xc_input_constants::do_vwn5 = 1

Definition at line 30 of file xc_input_constants.F.

◆ do_vwn3

integer, parameter, public xc_input_constants::do_vwn3 = 2

Definition at line 30 of file xc_input_constants.F.

◆ xc_pbe_orig

integer, parameter, public xc_input_constants::xc_pbe_orig = 11

Definition at line 33 of file xc_input_constants.F.

◆ xc_pbe_rev

integer, parameter, public xc_input_constants::xc_pbe_rev = 12

Definition at line 33 of file xc_input_constants.F.

◆ xc_pbe_sol

integer, parameter, public xc_input_constants::xc_pbe_sol = 13

Definition at line 33 of file xc_input_constants.F.

◆ xc_default_f_routine

integer, parameter, public xc_input_constants::xc_default_f_routine = 1

Definition at line 37 of file xc_input_constants.F.

◆ xc_test_lsd_f_routine

integer, parameter, public xc_input_constants::xc_test_lsd_f_routine = 2

Definition at line 37 of file xc_input_constants.F.

◆ xc_debug_new_routine

integer, parameter, public xc_input_constants::xc_debug_new_routine = 3

Definition at line 37 of file xc_input_constants.F.

◆ xgga_b88

integer, parameter, public xc_input_constants::xgga_b88 = 101

Definition at line 41 of file xc_input_constants.F.

◆ xgga_b88x

integer, parameter, public xc_input_constants::xgga_b88x = 102

Definition at line 41 of file xc_input_constants.F.

◆ xgga_pw86

integer, parameter, public xc_input_constants::xgga_pw86 = 103

Definition at line 41 of file xc_input_constants.F.

◆ xgga_pw91

integer, parameter, public xc_input_constants::xgga_pw91 = 104

Definition at line 41 of file xc_input_constants.F.

◆ xgga_pbex

integer, parameter, public xc_input_constants::xgga_pbex = 105

Definition at line 41 of file xc_input_constants.F.

◆ xgga_revpbe

integer, parameter, public xc_input_constants::xgga_revpbe = 106

Definition at line 41 of file xc_input_constants.F.

◆ xgga_optx

integer, parameter, public xc_input_constants::xgga_optx = 107

Definition at line 41 of file xc_input_constants.F.

◆ xgga_hcth

integer, parameter, public xc_input_constants::xgga_hcth = 108

Definition at line 41 of file xc_input_constants.F.

◆ xgga_tpss

integer, parameter, public xc_input_constants::xgga_tpss = 109

Definition at line 41 of file xc_input_constants.F.

◆ xalpha

integer, parameter, public xc_input_constants::xalpha = 110

Definition at line 41 of file xc_input_constants.F.

◆ xgga_pbe

integer, parameter, public xc_input_constants::xgga_pbe = 111

Definition at line 41 of file xc_input_constants.F.

◆ xgga_opt

integer, parameter, public xc_input_constants::xgga_opt = 112

Definition at line 41 of file xc_input_constants.F.

◆ xgga_ev93

integer, parameter, public xc_input_constants::xgga_ev93 = 113

Definition at line 41 of file xc_input_constants.F.

◆ cgga_lyp

integer, parameter, public xc_input_constants::cgga_lyp = 201

Definition at line 55 of file xc_input_constants.F.

◆ c_pade

integer, parameter, public xc_input_constants::c_pade = 202

Definition at line 55 of file xc_input_constants.F.

◆ cgga_hcth93

integer, parameter, public xc_input_constants::cgga_hcth93 = 203

Definition at line 55 of file xc_input_constants.F.

◆ cgga_hcth120

integer, parameter, public xc_input_constants::cgga_hcth120 = 204

Definition at line 55 of file xc_input_constants.F.

◆ cgga_hcth147

integer, parameter, public xc_input_constants::cgga_hcth147 = 205

Definition at line 55 of file xc_input_constants.F.

◆ cgga_hcth407

integer, parameter, public xc_input_constants::cgga_hcth407 = 206

Definition at line 55 of file xc_input_constants.F.

◆ cgga_cs1

integer, parameter, public xc_input_constants::cgga_cs1 = 207

Definition at line 55 of file xc_input_constants.F.

◆ cgga_pw86

integer, parameter, public xc_input_constants::cgga_pw86 = 208

Definition at line 55 of file xc_input_constants.F.

◆ c_pw92

integer, parameter, public xc_input_constants::c_pw92 = 209

Definition at line 55 of file xc_input_constants.F.

◆ c_pw92dmc

integer, parameter, public xc_input_constants::c_pw92dmc = 210

Definition at line 55 of file xc_input_constants.F.

◆ c_pw92vmc

integer, parameter, public xc_input_constants::c_pw92vmc = 211

Definition at line 55 of file xc_input_constants.F.

◆ c_pz

integer, parameter, public xc_input_constants::c_pz = 212

Definition at line 55 of file xc_input_constants.F.

◆ c_pzdmc

integer, parameter, public xc_input_constants::c_pzdmc = 213

Definition at line 55 of file xc_input_constants.F.

◆ c_pzvmc

integer, parameter, public xc_input_constants::c_pzvmc = 214

Definition at line 55 of file xc_input_constants.F.

◆ c_vwn

integer, parameter, public xc_input_constants::c_vwn = 215

Definition at line 55 of file xc_input_constants.F.

◆ cgga_pbe

integer, parameter, public xc_input_constants::cgga_pbe = 216

Definition at line 55 of file xc_input_constants.F.

◆ ke_ol1

integer, parameter, public xc_input_constants::ke_ol1 = 301

Definition at line 72 of file xc_input_constants.F.

◆ ke_ol2

integer, parameter, public xc_input_constants::ke_ol2 = 302

Definition at line 72 of file xc_input_constants.F.

◆ ke_llp

integer, parameter, public xc_input_constants::ke_llp = 303

Definition at line 72 of file xc_input_constants.F.

◆ ke_pw86

integer, parameter, public xc_input_constants::ke_pw86 = 304

Definition at line 72 of file xc_input_constants.F.

◆ ke_pw91

integer, parameter, public xc_input_constants::ke_pw91 = 305

Definition at line 72 of file xc_input_constants.F.

◆ ke_lc

integer, parameter, public xc_input_constants::ke_lc = 306

Definition at line 72 of file xc_input_constants.F.

◆ ke_t92

integer, parameter, public xc_input_constants::ke_t92 = 307

Definition at line 72 of file xc_input_constants.F.

◆ ke_pbe

integer, parameter, public xc_input_constants::ke_pbe = 308

Definition at line 72 of file xc_input_constants.F.

◆ ke_revpbe

integer, parameter, public xc_input_constants::ke_revpbe = 309

Definition at line 72 of file xc_input_constants.F.

◆ ke_tf

integer, parameter, public xc_input_constants::ke_tf = 310

Definition at line 72 of file xc_input_constants.F.

◆ ke_tfw

integer, parameter, public xc_input_constants::ke_tfw = 311

Definition at line 72 of file xc_input_constants.F.

◆ pw_orig

integer, parameter, public xc_input_constants::pw_orig = 209

Definition at line 84 of file xc_input_constants.F.

◆ pw_dmc

integer, parameter, public xc_input_constants::pw_dmc = 210

Definition at line 84 of file xc_input_constants.F.

◆ pw_vmc

integer, parameter, public xc_input_constants::pw_vmc = 211

Definition at line 84 of file xc_input_constants.F.

◆ pz_orig

integer, parameter, public xc_input_constants::pz_orig = 212

Definition at line 88 of file xc_input_constants.F.

◆ pz_dmc

integer, parameter, public xc_input_constants::pz_dmc = 213

Definition at line 88 of file xc_input_constants.F.

◆ pz_vmc

integer, parameter, public xc_input_constants::pz_vmc = 214

Definition at line 88 of file xc_input_constants.F.

◆ xc_b97_orig

integer, parameter, public xc_input_constants::xc_b97_orig = 401

Definition at line 92 of file xc_input_constants.F.

◆ xc_b97_grimme

integer, parameter, public xc_input_constants::xc_b97_grimme = 402

Definition at line 92 of file xc_input_constants.F.

◆ xc_b97_mardirossian

integer, parameter, public xc_input_constants::xc_b97_mardirossian = 403

Definition at line 92 of file xc_input_constants.F.

◆ xc_b97_3c

integer, parameter, public xc_input_constants::xc_b97_3c = 404

Definition at line 92 of file xc_input_constants.F.