1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
|
(*
Copyright (C) 2017 M.A.L. Marques
This Source Code Form is subject to the terms of the Mozilla Public
License, v. 2.0. If a copy of the MPL was not distributed with this
file, You can obtain one at http://mozilla.org/MPL/2.0/.
*)
(* One should be able to simplify this by evaluating explicitly the Stoll
decomposition of the exchange functional *)
$define lda_c_pw_params
$define lda_c_pw_modified_params
$include "lda_c_pw.mpl"
b97mv_ux := (mgamma, x) -> mgamma*x^2/(1 + mgamma*x^2):
(* article uses t = 2 tau convention *)
b97mv_wx_ss := (t, dummy) -> (K_FACTOR_C - t)/(K_FACTOR_C + t):
b97mv_wx_os := (ts0, ts1) -> (K_FACTOR_C*(ts0 + ts1) - 2*ts0*ts1)/(K_FACTOR_C*(ts0 + ts1) + 2*ts0*ts1):
b97mv_g := (mgamma, wx, cc, n, xs, ts0, ts1) ->
add(cc[i][1]*wx(ts0, ts1)^cc[i][2]*b97mv_ux(mgamma, xs)^cc[i][3], i=1..n):
b97mv_fpar := (rs, z, xs0, xs1, ts0, ts1) ->
+ lda_stoll_par(f_pw , rs, z, 1) * b97mv_g(b97mv_gamma_ss, b97mv_wx_ss, b97mv_par_ss, b97mv_par_n, xs0, ts0, 0)
+ lda_stoll_par(f_pw , rs, -z, -1) * b97mv_g(b97mv_gamma_ss, b97mv_wx_ss, b97mv_par_ss, b97mv_par_n, xs1, ts1, 0):
b97mv_fos := (rs, z, xs0, xs1, ts0, ts1) ->
lda_stoll_perp(f_pw, rs, z)
* b97mv_g(b97mv_gamma_os, b97mv_wx_os, b97mv_par_os, b97mv_par_n, sqrt(xs0^2 + xs1^2)/sqrt(2), ts0, ts1):
b97mv_f := (rs, z, xs0, xs1, ts0, ts1) ->
+ b97mv_fpar(rs, z, xs0, xs1, ts0, ts1)
+ b97mv_fos(rs, z, xs0, xs1, ts0, ts1):
|
