6
/* This function computes the H-bar singles-doubles block contribution
7
of Wmnie to a Sigma vector stored at Sigma plus 'i' */
9
void WmnieSD(int i, int C_irr) {
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dpdbuf4 CMNEF, Cmnef, CMnEf, CmNeF;
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dpdbuf4 WMNIE, Wmnie, WMnIe, WmNiE;
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if (params.eom_ref == 0) { /* RHF */
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sprintf(lbl, "%s %d", "SIA", i);
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dpd_file2_init(&SIA, EOM_SIA, C_irr, 0, 1, lbl);
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sprintf(lbl, "%s %d", "CMnEf", i);
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dpd_buf4_init(&CMnEf, EOM_CMnEf, C_irr, 0, 5, 0, 5, 0, lbl);
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dpd_buf4_init(&WMnIe, CC_HBAR, H_IRR, 0, 11, 0, 11, 0, "WMnIe - 2WnMIe (Mn,eI)");
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/* dpd_buf4_print(&WMnIe,outfile,1);
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dpd_buf4_print(&CMnEf,outfile,1);
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fprintf(stdout,"starting Wmnie*CMNEF ->SIA\n");
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fprintf(outfile,"starting Wmnie*CMNEF ->SIA\n"); */
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dpd_contract442(&WMnIe, &CMnEf, &SIA, 3, 3, 1.0, 1.0);
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dpd_buf4_close(&CMnEf);
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dpd_buf4_close(&WMnIe);
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dpd_file2_close(&SIA);
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else if (params.eom_ref == 1) { /* ROHF */
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sprintf(lbl, "%s %d", "SIA", i);
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dpd_file2_init(&SIA, EOM_SIA, C_irr, 0, 1, lbl);
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sprintf(lbl, "%s %d", "Sia", i);
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dpd_file2_init(&Sia, EOM_Sia, C_irr, 0, 1, lbl);
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/* SIA += 0.5 WMNIE * CMNAE + WMnIe * CMnAe */
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dpd_buf4_init(&WMNIE, CC_HBAR, H_IRR, 2, 11, 2, 11, 0, "WMNIE (M>N,EI)");
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sprintf(lbl, "%s %d", "CMNEF", i);
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dpd_buf4_init(&CMNEF, EOM_CMNEF, C_irr, 2, 5, 2, 7, 0, lbl);
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dpd_contract442(&WMNIE, &CMNEF, &SIA, 3, 3, 1.0, 1.0);
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dpd_buf4_close(&CMNEF);
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dpd_buf4_close(&WMNIE);
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dpd_buf4_init(&WMnIe, CC_HBAR, H_IRR, 0, 11, 0, 11, 0, "WMnIe (Mn,eI)");
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dpd_buf4_init(&CMnEf, EOM_TMP, C_irr, 0, 5, 0, 5, 0, "CMnfE");
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dpd_contract442(&WMnIe, &CMnEf, &SIA, 3, 3, -1.0, 1.0);
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dpd_buf4_close(&CMnEf);
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dpd_buf4_close(&WMnIe);
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/* Sia += 0.5 Wmnie * Cmnae + Wmnie * Cmnae */
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dpd_buf4_init(&Wmnie, CC_HBAR, H_IRR, 2, 11, 2, 11, 0, "Wmnie (m>n,ei)");
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sprintf(lbl, "%s %d", "Cmnef", i);
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dpd_buf4_init(&Cmnef, EOM_Cmnef, C_irr, 2, 5, 2, 7, 0, lbl);
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dpd_contract442(&Wmnie, &Cmnef, &Sia, 3, 3, 1.0, 1.0);
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dpd_buf4_close(&Cmnef);
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dpd_buf4_close(&Wmnie);
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dpd_buf4_init(&WmNiE, CC_HBAR, H_IRR, 0, 11, 0, 11, 0, "WmNiE (mN,Ei)");
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dpd_buf4_init(&CMnEf, EOM_TMP, C_irr, 0, 5, 0, 5, 0, "CnMEf");
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dpd_contract442(&WmNiE, &CMnEf, &Sia, 3, 3, -1.0, 1.0);
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dpd_buf4_close(&CMnEf);
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dpd_buf4_close(&WmNiE);
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dpd_file2_close(&SIA);
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dpd_file2_close(&Sia);
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sprintf(lbl, "%s %d", "SIA", i);
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dpd_file2_init(&SIA, EOM_SIA, C_irr, 0, 1, lbl);
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sprintf(lbl, "%s %d", "Sia", i);
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dpd_file2_init(&Sia, EOM_Sia, C_irr, 2, 3, lbl);
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/* SIA += 0.5 WMNIE * CMNAE + WMnIe * CMnAe */
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dpd_buf4_init(&WMNIE, CC_HBAR, H_IRR, 2, 21, 2, 21, 0, "WMNIE (M>N,EI)");
77
sprintf(lbl, "%s %d", "CMNEF", i);
78
dpd_buf4_init(&CMNEF, EOM_CMNEF, C_irr, 2, 5, 2, 7, 0, lbl);
79
dpd_contract442(&WMNIE, &CMNEF, &SIA, 3, 3, 1.0, 1.0);
80
dpd_buf4_close(&CMNEF);
81
dpd_buf4_close(&WMNIE);
83
dpd_buf4_init(&WMnIe, CC_HBAR, H_IRR, 22, 25, 22, 25, 0, "WMnIe (Mn,eI)");
84
dpd_buf4_init(&CMnEf, EOM_TMP, C_irr, 22, 29, 22, 29, 0, "CMnfE");
85
dpd_contract442(&WMnIe, &CMnEf, &SIA, 3, 3, -1.0, 1.0);
86
dpd_buf4_close(&CMnEf);
87
dpd_buf4_close(&WMnIe);
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/* Sia += 0.5 Wmnie * Cmnae + Wmnie * Cmnae */
90
dpd_buf4_init(&Wmnie, CC_HBAR, H_IRR, 12, 31, 12, 31, 0, "Wmnie (m>n,ei)");
91
sprintf(lbl, "%s %d", "Cmnef", i);
92
dpd_buf4_init(&Cmnef, EOM_Cmnef, C_irr, 12, 15, 12, 17, 0, lbl);
93
dpd_contract442(&Wmnie, &Cmnef, &Sia, 3, 3, 1.0, 1.0);
94
dpd_buf4_close(&Cmnef);
95
dpd_buf4_close(&Wmnie);
97
dpd_buf4_init(&WmNiE, CC_HBAR, H_IRR, 23, 26, 23, 26, 0, "WmNiE (mN,Ei)");
98
dpd_buf4_init(&CMnEf, EOM_TMP, C_irr, 23, 28, 23, 28, 0, "CnMEf");
99
dpd_contract442(&WmNiE, &CMnEf, &Sia, 3, 3, -1.0, 1.0);
100
dpd_buf4_close(&CMnEf);
101
dpd_buf4_close(&WmNiE);
103
dpd_file2_close(&SIA);
104
dpd_file2_close(&Sia);
108
check_sum("WmnieSD",i,C_irr);