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.