49
50
dpd_buf4_sort(&W, CC_HBAR, rspq, 10, 10, "WMbEj (jb,ME)");
50
51
dpd_buf4_close(&W);
52
dpd_buf4_init(&W, CC_HBAR, H_IRR, 10, 7, 10, 7, 0, "WAMEF");
53
dpd_buf4_sort(&W, CC_HBAR, qprs, 11, 7, "WAMEF (AM,E>F)");
55
dpd_buf4_init(&W, CC_HBAR, H_IRR, 10, 7, 10, 7, 0, "Wamef");
56
dpd_buf4_sort(&W, CC_HBAR, qprs, 11, 7, "Wamef (am,e>f)");
58
dpd_buf4_init(&W, CC_HBAR, H_IRR, 10, 5, 10, 5, 0, "WAmEf");
59
dpd_buf4_sort(&W, CC_HBAR, qprs, 11, 5, "WAmEf (Am,Ef)");
61
dpd_buf4_init(&W, CC_HBAR, H_IRR, 10, 5, 10, 5, 0, "WaMeF");
62
dpd_buf4_sort(&W, CC_HBAR, qprs, 11, 5, "WaMeF (aM,eF)");
55
if (params.eom_ref == 1) { /* ROHF */
65
57
dpd_buf4_init(&W, CC_HBAR, H_IRR, 10, 0, 10, 0, 0, "WmBiJ");
66
58
dpd_buf4_sort(&W, CC_HBAR, pqsr, 10, 0, "WmBiJ (mB,Ji)");
86
78
dpd_buf4_init(&W2, CC_HBAR, H_IRR, 10, 10, 10, 10, 0, "WMbEj");
87
79
dpd_buf4_axpy(&W2, &W1, 2);
88
80
dpd_buf4_close(&W2);
81
dpd_buf4_sort(&W1, CC_HBAR, rspq, 10, 10, "2 W(jb,ME) + W(Jb,Me)");
89
82
dpd_buf4_close(&W1);
91
/* (2WmBeJ + WmAEi) (jb,me) */
92
dpd_buf4_init(&WmBeJ, CC_HBAR, H_IRR, 10, 10, 10, 10, 0, "WmBeJ"); /* (me,JB) */
93
dpd_buf4_init(&WmBEj, CC_HBAR, H_IRR, 10, 10, 10, 10, 0, "WmBEj"); /* (ME,jb) */
94
dpd_buf4_copy(&WmBeJ, CC_HBAR, "(2WmBeJ + WmBEj) (me,jb)");
95
dpd_buf4_init(&W, CC_HBAR, H_IRR, 10, 10, 10, 10, 0, "(2WmBeJ + WmBEj) (me,jb)");
96
dpd_buf4_axpy(&WmBeJ, &W, 1.0);
97
dpd_buf4_axpy(&WmBEj, &W, 1.0);
98
dpd_buf4_close(&WmBeJ);
99
dpd_buf4_close(&WmBEj);
100
dpd_buf4_sort(&W, CC_HBAR, rspq, 10, 10, "(2WmBeJ + WmBEj) (jb,me)");
103
/* used in RHF WmnieSD */
104
dpd_buf4_init(&WMnIe, CC_HBAR, H_IRR, 0, 11, 0, 11, 0, "WMnIe");
105
dpd_buf4_sort(&WMnIe, CC_HBAR, qprs, 0, 11, "WMnIe - 2WnMIe");
106
dpd_buf4_close(&WMnIe);
107
dpd_buf4_init(&W, CC_HBAR, H_IRR, 0, 11, 0, 11, 0, "WMnIe - 2WnMIe");
108
dpd_buf4_scm(&W, -2.0);
109
dpd_buf4_init(&WMnIe, CC_HBAR, H_IRR, 0, 11, 0, 11, 0, "WMnIe");
110
dpd_buf4_axpy(&WMnIe, &W, 1.0);
111
dpd_buf4_close(&WMnIe);
114
/* used in RHF WnmjeDS */
115
dpd_buf4_init(&W, CC_HBAR, H_IRR, 0, 11, 0, 11, 0, "WMnIe");
116
dpd_buf4_sort(&W, CC_HBAR, qprs, 0, 11, "2WMnIe - WnMIe");
118
dpd_buf4_init(&W, CC_HBAR, H_IRR, 0, 11, 0, 11, 0, "2WMnIe - WnMIe");
119
dpd_buf4_scm(&W, -1.0);
120
dpd_buf4_init(&WMnIe, CC_HBAR, H_IRR, 0, 11, 0, 11, 0, "WMnIe");
121
dpd_buf4_axpy(&WMnIe, &W, 2.0);
122
dpd_buf4_close(&WMnIe);
125
84
/* used in WamefSD */
126
dpd_buf4_init(&WAmEf, CC_HBAR, H_IRR, 11, 5, 11, 5, 0, "WAmEf (Am,Ef)");
127
dpd_buf4_sort(&WAmEf, CC_HBAR, pqsr, 11, 5, "WAmEf 2(Am,Ef) - (Am,fE)");
128
dpd_buf4_init(&W, CC_HBAR, H_IRR, 11, 5, 11, 5, 0, "WAmEf 2(Am,Ef) - (Am,fE)");
129
dpd_buf4_scm(&W, -1.0);
130
dpd_buf4_axpy(&WAmEf, &W, 2.0);
131
dpd_buf4_close(&WAmEf);
134
/* used in WbmfeDS */
135
dpd_buf4_init(&W, CC_HBAR, H_IRR, 11, 5, 11, 5, 0, "WAmEf 2(Am,Ef) - (Am,fE)");
136
dpd_buf4_sort(&W, CC_HBAR, qprs, 10, 5, "WAmEf 2(mA,Ef) - (mA,fE)");
85
dpd_buf4_init(&W, CC_HBAR, H_IRR, 11, 5, 11, 5, 0, "WAmEf");
86
dpd_buf4_scmcopy(&W, CC_HBAR, "WAmEf 2(Am,Ef) - (Am,fE)", 2);
87
dpd_buf4_sort_axpy(&W, CC_HBAR, pqsr, 11, 5, "WAmEf 2(Am,Ef) - (Am,fE)", -1);