3
#include <libdpd/dpd.h>
4
#include <libpsio/psio.h>
9
void cc2_WabeiT2(void) {
11
int rowx, colx, rowz, colz, ab;
12
int GX, GZ, Ge, Gi, Gj, hxbuf, hzbuf;
13
dpdfile2 t1, tia, tIA;
15
dpdbuf4 t2, t2a, t2b, tIJAB, tijab, tIjAb;
17
if(params.ref == 0) { /** RHF **/
19
dpd_file2_init(&t1, CC_OEI, 0, 0, 1, "tIA");
21
dpd_buf4_init(&Z, CC_TMP0, 0, 5, 0, 5, 0, 0, "CC2 ZAbIj");
22
dpd_buf4_init(&X, CC2_HET1, 0, 5, 11, 5, 11, 0, "CC2 WAbEi");
23
dpd_contract244(&t1, &X, &Z, 1, 2, 1, 1, 0);
25
dpd_buf4_sort_axpy(&Z, CC_TAMPS, rspq, 0, 5, "New tIjAb", 1);
26
dpd_buf4_sort_axpy(&Z, CC_TAMPS, srqp, 0, 5, "New tIjAb", 1);
32
else if(params.ref == 1) { /** ROHF **/
34
dpd_file2_init(&tIA, CC_OEI, 0, 0, 1, "tIA");
35
dpd_file2_init(&tia, CC_OEI, 0, 0, 1, "tia");
38
dpd_buf4_init(&W, CC2_HET1, 0, 11, 7, 11, 7, 0, "CC2 WABEI (EI,A>B)");
39
dpd_buf4_init(&t2, CC_TMP0, 0, 0, 7, 0, 7, 0, "T (IJ,A>B)");
40
dpd_contract244(&tIA, &W, &t2, 1, 0, 0, 1, 0);
41
dpd_buf4_sort(&t2, CC_TMP0, qprs, 0, 7, "T (JI,A>B)");
43
dpd_buf4_init(&t2a, CC_TMP0, 0, 0, 7, 0, 7, 0, "T (IJ,A>B)");
44
dpd_buf4_init(&t2b, CC_TMP0, 0, 0, 7, 0, 7, 0, "T (JI,A>B)");
45
dpd_buf4_axpy(&t2b, &t2a, -1);
46
dpd_buf4_init(&tIJAB, CC_TAMPS, 0, 0, 7, 2, 7, 0, "New tIJAB");
47
dpd_buf4_axpy(&t2a, &tIJAB, 1);
48
dpd_buf4_close(&tIJAB);
54
dpd_buf4_init(&W, CC2_HET1, 0, 11, 7, 11, 7, 0, "CC2 Wabei (ei,a>b)");
55
dpd_buf4_init(&t2, CC_TMP0, 0, 0, 7, 0, 7, 0, "T (IJ,A>B)");
56
dpd_contract244(&tia, &W, &t2, 1, 0, 0, 1, 0);
57
dpd_buf4_sort(&t2, CC_TMP0, qprs, 0, 7, "T (JI,A>B)");
59
dpd_buf4_init(&t2a, CC_TMP0, 0, 0, 7, 0, 7, 0, "T (IJ,A>B)");
60
dpd_buf4_init(&t2b, CC_TMP0, 0, 0, 7, 0, 7, 0, "T (JI,A>B)");
61
dpd_buf4_axpy(&t2b, &t2a, -1);
62
dpd_buf4_init(&tijab, CC_TAMPS, 0, 0, 7, 2, 7, 0, "New tijab");
63
dpd_buf4_axpy(&t2a, &tijab, 1);
64
dpd_buf4_close(&tijab);
70
dpd_buf4_init(&tIjAb, CC_TAMPS, 0, 0, 5, 0, 5, 0, "New tIjAb");
71
dpd_buf4_init(&W, CC2_HET1, 0, 11, 5, 11, 5, 0, "CC2 WAbEi (Ei,Ab)");
72
dpd_contract244(&tIA, &W, &tIjAb, 1, 0, 0, 1, 1);
74
dpd_buf4_close(&tIjAb);
75
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "CC2 ZjIbA");
76
dpd_buf4_init(&W, CC2_HET1, 0, 11, 5, 11, 5, 0, "CC2 WaBeI (eI,aB)");
77
dpd_contract244(&tia, &W, &Z, 1, 0, 0, 1, 0);
79
dpd_buf4_sort_axpy(&Z, CC_TAMPS, qpsr, 0, 5, "New tIjAb", 1);
82
dpd_file2_close(&tIA);
83
dpd_file2_close(&tia);
87
else if(params.ref == 2) { /*** UHF ***/
89
dpd_file2_init(&tIA, CC_OEI, 0, 0, 1, "tIA");
90
dpd_file2_init(&tia, CC_OEI, 0, 2, 3, "tia");
93
dpd_buf4_init(&W, CC2_HET1, 0, 21, 7, 21, 7, 0, "CC2 WABEI (EI,A>B)");
94
dpd_buf4_init(&t2, CC_TMP0, 0, 0, 7, 0, 7, 0, "T (IJ,A>B)");
95
dpd_contract244(&tIA, &W, &t2, 1, 0, 0, 1, 0);
96
dpd_buf4_sort(&t2, CC_TMP0, qprs, 0, 7, "T (JI,A>B)");
98
dpd_buf4_init(&t2a, CC_TMP0, 0, 0, 7, 0, 7, 0, "T (IJ,A>B)");
99
dpd_buf4_init(&t2b, CC_TMP0, 0, 0, 7, 0, 7, 0, "T (JI,A>B)");
100
dpd_buf4_axpy(&t2b, &t2a, -1);
101
dpd_buf4_init(&tIJAB, CC_TAMPS, 0, 0, 7, 2, 7, 0, "New tIJAB");
102
dpd_buf4_axpy(&t2a, &tIJAB, 1);
103
dpd_buf4_close(&t2b);
104
dpd_buf4_close(&t2a);
106
dpd_buf4_close(&tIJAB);
109
dpd_buf4_init(&W, CC2_HET1, 0, 31, 17, 31, 17, 0, "CC2 Wabei (ei,a>b)");
110
dpd_buf4_init(&t2, CC_TMP0, 0, 10, 17, 10, 17, 0, "T (ij,a>b)");
111
dpd_contract244(&tia, &W, &t2, 1, 0, 0, 1, 0);
112
dpd_buf4_sort(&t2, CC_TMP0, qprs, 10, 17, "T (ji,a>b)");
114
dpd_buf4_init(&t2a, CC_TMP0, 0, 10, 17, 10, 17, 0, "T (ij,a>b)");
115
dpd_buf4_init(&t2b, CC_TMP0, 0, 10, 17, 10, 17, 0, "T (ji,a>b)");
116
dpd_buf4_axpy(&t2b, &t2a, -1);
117
dpd_buf4_init(&tijab, CC_TAMPS, 0, 10, 17, 12, 17, 0, "New tijab");
118
dpd_buf4_axpy(&t2a, &tijab, 1);
119
dpd_buf4_close(&t2b);
120
dpd_buf4_close(&t2a);
122
dpd_buf4_close(&tijab);
125
dpd_buf4_init(&tIjAb, CC_TAMPS, 0, 22, 28, 22, 28, 0, "New tIjAb");
126
dpd_buf4_init(&W, CC2_HET1, 0, 26, 28, 26, 28, 0, "CC2 WAbEi (Ei,Ab)");
127
dpd_contract244(&tIA, &W, &tIjAb, 1, 0, 0, 1, 1);
129
dpd_buf4_close(&tIjAb);
130
dpd_buf4_init(&Z, CC_TMP0, 0, 23, 29, 23, 29, 0, "CC2 ZjIbA");
131
dpd_buf4_init(&W, CC2_HET1, 0, 25, 29, 25, 29, 0, "CC2 WaBeI (eI,aB)");
132
dpd_contract244(&tia, &W, &Z, 1, 0, 0, 1, 0);
134
dpd_buf4_sort_axpy(&Z, CC_TAMPS, qpsr, 22, 28, "New tIjAb", 1);
137
dpd_file2_close(&tIA);
138
dpd_file2_close(&tia);