ERKALE
ERKALE - DFT from Hel
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integrals.h
1 /*
2  * This source code is part of
3  *
4  * E R K A L E
5  * -
6  * DFT from Hel
7  *
8  * Written by Susi Lehtola, 2010-2011
9  * Copyright (c) 2010-2011, Susi Lehtola
10  *
11  * This program is free software; you can redistribute it and/or
12  * modify it under the terms of the GNU General Public License
13  * as published by the Free Software Foundation; either version 2
14  * of the License, or (at your option) any later version.
15  */
16 
17 
18 
19 #include "global.h"
20 
21 #ifndef ERKALE_INTEGRALS
22 #define ERKALE_INTEGRALS
23 
25 double normconst(double zeta, int l, int m, int n);
26 
28 double fj(int j, int l, int m, double a, double b);
29 
31 double center_1d(double zetaa, double xa, double zetab, double xb);
32 
34 double distsq(double xa, double ya, double za, double xb, double yb, double zb);
36 double dist(double xa, double ya, double za, double xb, double yb, double zb);
37 
39 double overlap_int(double xa, double ya, double za, double zetaa, int la, int ma, int na, double xb, double yb, double zb, double zetab, int lb, int mb, int nb);
40 
42 double kinetic_int(double xa, double ya, double za, double zetaa, int la, int ma, int na, double xb, double yb, double zb, double zetab, int lb, int mb, int nb);
43 
45 double nuclear_int(double xa, double ya, double za, double zetaa, int la, int ma, int na, double xnuc, double ynuc, double znuc, double xb, double yb, double zb, double zetab, int lb, int mb, int nb);
46 
48 double ERI_int(int la, int ma, int na, double Ax, double Ay, double Az, double zetaa, int lb, int mb, int nb, double Bx, double By, double Bz, double zetab, int lc, int mc, int nc, double Cx, double Cy, double Cz, double zetac, int ld, int md, int nd, double Dx, double Dy, double Dz, double zetad);
49 #endif