~ubuntu-branches/ubuntu/intrepid/psicode/intrepid

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
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <libint/libint.h>
#include "libr12.h"

extern void punt(char *);
static int hash(int a[2][3], int b[2]);

REALTYPE *r_vrr_build_xxxx(int am_in[2], prim_data *Data, REALTYPE *vp, const REALTYPE *i0, const REALTYPE *i1, REALTYPE *i2,
    const REALTYPE *i3, const REALTYPE *i4, const REALTYPE *i5)
{
  int i, j, k, l;
  int a;
  int flag = 0;
  int am[2][3];
  int t1, t2, t3, t4, t2max;
  int xyz;
  int la, lc;
  REALTYPE PA[3], U1[3], loo4zn, loo2z, loo2p, r12int;
  static int io[] = {0,1,3,6,10,15,21,28,36,45,55,66,78,91,105,120,136,153};

  la = am_in[0];
  lc = am_in[1];
  loo4zn = Data->oo2z*Data->oo2n;
  loo2p = Data->oo2p;
  if (la == 0) { /*--- Decrement on C ---*/
    a = 1;
    t2max = io[lc];
    PA[0] = Data->U[2][0];
    PA[1] = Data->U[2][1];
    PA[2] = Data->U[2][2];
    U1[0] = Data->U[2][0]*Data->oo2z + Data->U[3][0]*Data->oo2n;
    U1[1] = Data->U[2][1]*Data->oo2z + Data->U[3][1]*Data->oo2n;
    U1[2] = Data->U[2][2]*Data->oo2z + Data->U[3][2]*Data->oo2n;
    loo2z = Data->oo2n;
  }
  else {         /*--- Decrement on A ---*/
    a = 0;
    t2max = io[la]*io[lc+1];
    PA[0] = Data->U[0][0];
    PA[1] = Data->U[0][1];
    PA[2] = Data->U[0][2];
    U1[0] = Data->U[0][0]*Data->oo2n + Data->U[1][0]*Data->oo2z;
    U1[1] = Data->U[0][1]*Data->oo2n + Data->U[1][1]*Data->oo2z;
    U1[2] = Data->U[0][2]*Data->oo2n + Data->U[1][2]*Data->oo2z;
    loo2z = Data->oo2z;
  }

  t2 = t3 = t4 = 0;

  for(i = 0; i <= la; i++){
    am[0][0] = la - i;
    for(j = 0; j <= i; j++){
      am[0][1] = i - j;
      am[0][2] = j;

      for(k = 0; k <= lc; k++){
	am[1][0] = lc - k;
	for(l = 0; l <= k; l++){
	  am[1][1] = k - l;
	  am[1][2] = l;
	  
	  if(am[a][2]) xyz = 2;
	  if(am[a][1]) xyz = 1;
	  if(am[a][0]) xyz = 0;
	  
	  if (t2 == t2max) {
	    /*--- reset indices (read Justin Fermann's thesis, pp 36-41 ---*/
	    /*--- (a-1,0|c0) ---*/
	    am[a][xyz] = am[a][xyz] - 1;
	    am_in[a] = am_in[a] - 1;
	    t2 = hash(am,am_in);
	    
	    /*--- (a-2,0|c0) ---*/
	    if (am_in[a]) {
	      am[a][xyz] = am[a][xyz] - 1;
	      am_in[a] = am_in[a] - 1;
	      t3 = hash(am,am_in);
	      am[a][xyz] = am[a][xyz] + 1;
	      am_in[a] = am_in[a] + 1;
	    }
	    
	    /*--- (a-1,0|c-1,0) ---*/
	    if (am_in[a^1]) {
	      am[a^1][0] = am[a^1][0] - 1;
	      am_in[a^1] = am_in[a^1] - 1;
	      t4 = hash(am,am_in);
	      am[a^1][0] = am[a^1][0] + 1;
	      am_in[a^1] = am_in[a^1] + 1;
	    }

	    am[a][xyz] = am[a][xyz] + 1;
	    am_in[a] = am_in[a] + 1;
	  }
	  r12int = PA[xyz]*i0[t2] - U1[xyz]*i3[t2] + loo2p*(*i2);
	  t2++;
	  if(am[a][xyz] > 1){
	    r12int += (am[a][xyz]-1)*(loo2z*i1[t3] - loo4zn*i4[t3]);
	    t3++;
	  }
	  if(am[a^1][xyz] > 0){
	    r12int -= am[a^1][xyz]*loo4zn*i5[t4];
	    t4++;
	  }
	  *vp = r12int;
	  vp++;
	  i2++;
	}
      }
    }
  }
  
  return vp;
}


int hash(a, b)
  int a[2][3];
  int b[2];
{
  int c[2] = {0,0};
  int i;
  static int io[] = {0,1,3,6,10,15,21,28,36,45,55,66,78,91,105,120,136,153};

  if(b[0]){
    i=b[0]-a[0][0];
    c[0]=i+io[i]-a[0][1];
    }
  if(b[1]){
    i=b[1]-a[1][0];
    c[1]=i+io[i]-a[1][1];
    }

  return c[0]*io[b[1]+1]+c[1];
}