3
#include <libciomr/libciomr.h>
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/* This function computes the H-bar doubles-singles block contribution
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of Wbmfe to a Sigma vector stored at Sigma plus 'i' */
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void WbmfeDS(int i, int C_irr) {
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dpdfile2 CME, Cme, XBF, Xbf;
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dpdbuf4 SIJAB, Sijab, SIjAb;
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dpdbuf4 WAMEF, Wamef, WAmEf, WaMeF, WM, WP, W, Z;
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dpdbuf4 TIJAB, TIjAb, Tijab;
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char CME_lbl[32], Cme_lbl[32], SIJAB_lbl[32], Sijab_lbl[32], SIjAb_lbl[32];
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int Gbm, Gfe, bm, b, m, Gb, Gm, Ge, Gf, B, M, f, e, fe, ef, nrows, ncols;
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if (params.eom_ref == 0) { /* RHF */
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sprintf(CME_lbl, "%s %d", "CME", i);
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sprintf(SIjAb_lbl, "%s %d", "SIjAb", i);
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/* Form Xbf intermediates */
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/* dpd_file2_init(&XBF, EOM_TMP, C_irr, 1, 1, "XBF"); */
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/* dpd_file2_scm(&XBF, 0.0); */
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/* dpd_file2_init(&CME, EOM_CME, C_irr, 0, 1, CME_lbl); */
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/* dpd_buf4_init(&W, CC_HBAR, H_IRR, 11, 5, 11, 5, 0, "WAmEf 2(Am,Ef) - (Am,fE)"); */
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/* dpd_dot24(&CME, &W, &XBF, 0, 0, 1.0, 1.0); */
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/* dpd_buf4_close(&W); */
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/* dpd_file2_close(&CME); */
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/* OOC code below added 7/27/05, -TDC */
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/* X(b,f) = [ 2 Wbmfe - Wbmef ] * C(m,e) */
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dpd_file2_init(&XBF, EOM_TMP, C_irr, 1, 1, "XBF");
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dpd_file2_scm(&XBF, 0.0);
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dpd_file2_mat_init(&XBF);
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dpd_file2_mat_rd(&XBF);
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dpd_file2_init(&C, EOM_CME, C_irr, 0, 1, CME_lbl);
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dpd_file2_mat_init(&C);
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dpd_buf4_init(&W, CC_HBAR, H_IRR, 11, 5, 11, 5, 0, "WAmEf");
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for(Gbm=0; Gbm < moinfo.nirreps; Gbm++) {
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dpd_buf4_mat_irrep_row_init(&W, Gbm);
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X = init_array(W.params->coltot[Gfe]);
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for(bm=0; bm < W.params->rowtot[Gbm]; bm++) {
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dpd_buf4_mat_irrep_row_rd(&W, Gbm, bm);
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b = W.params->roworb[Gbm][bm][0];
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m = W.params->roworb[Gbm][bm][1];
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Gb = W.params->psym[b];
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B = b - moinfo.vir_off[Gb];
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M = m - moinfo.occ_off[Gm];
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zero_arr(X, W.params->coltot[Gfe]);
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for(fe=0; fe < W.params->coltot[Gfe]; fe++) {
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f = W.params->colorb[Gfe][fe][0];
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e = W.params->colorb[Gfe][fe][1];
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ef = W.params->colidx[e][f];
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X[fe] = 2.0 * W.matrix[Gbm][0][fe] - W.matrix[Gbm][0][ef];
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nrows = moinfo.virtpi[Gf];
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ncols = moinfo.virtpi[Ge];
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C_DGEMV('n',nrows,ncols,1,&X[W.col_offset[Gfe][Gf]],ncols,
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C.matrix[Gm][M],1,1,XBF.matrix[Gb][B],1);
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dpd_buf4_mat_irrep_row_close(&W, Gbm);
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dpd_file2_mat_wrt(&XBF);
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dpd_file2_mat_close(&XBF);
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dpd_buf4_init(&Z, EOM_TMP, C_irr, 0, 5, 0, 5, 0, "WbmfeDS Z(Ij,Ab)");
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dpd_buf4_init(&TIjAb, CC_TAMPS, H_IRR, 0, 5, 0, 5, 0, "tIjAb");
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dpd_contract424(&TIjAb, &XBF, &Z, 3, 1, 0, 1.0, 0.0);
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dpd_buf4_close(&TIjAb);
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dpd_buf4_sort_axpy(&Z, EOM_SIjAb, qpsr, 0, 5, SIjAb_lbl, 1);
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dpd_buf4_init(&SIjAb, EOM_SIjAb, C_irr, 0, 5, 0, 5, 0, SIjAb_lbl);
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dpd_buf4_axpy(&Z, &SIjAb, 1.0);
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dpd_buf4_close(&SIjAb);
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dpd_file2_close(&XBF);
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else if (params.eom_ref == 1) { /* ROHF */
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sprintf(CME_lbl, "%s %d", "CME", i);
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sprintf(Cme_lbl, "%s %d", "Cme", i);
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sprintf(SIJAB_lbl, "%s %d", "SIJAB", i);
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sprintf(Sijab_lbl, "%s %d", "Sijab", i);
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sprintf(SIjAb_lbl, "%s %d", "SIjAb", i);
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/* Form Xbf intermediates */
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/* XBF = CME * WBMFE + Cme * WBmFe */
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dpd_file2_init(&XBF, EOM_TMP, C_irr, 1, 1, "XBF");
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dpd_file2_scm(&XBF, 0.0);
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dpd_file2_init(&CME, EOM_CME, C_irr, 0, 1, CME_lbl);
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dpd_buf4_init(&WAMEF, CC_HBAR, H_IRR, 11, 5, 11, 7, 0, "WAMEF");
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dpd_dot24(&CME, &WAMEF, &XBF, 0, 0, 1.0, 1.0);
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dpd_buf4_close(&WAMEF);
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dpd_file2_close(&CME);
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dpd_file2_init(&Cme, EOM_Cme, C_irr, 0, 1, Cme_lbl);
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dpd_buf4_init(&WAmEf, CC_HBAR, H_IRR, 11, 5, 11, 5, 0, "WAmEf");
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dpd_dot24(&Cme, &WAmEf, &XBF, 0, 0, 1.0, 1.0);
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dpd_buf4_close(&WAmEf);
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dpd_file2_close(&Cme);
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dpd_file2_close(&XBF);
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/* Xbf = Cme * Wbmfe + CME * WbMfE */
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dpd_file2_init(&Xbf, EOM_TMP, C_irr, 1, 1, "Xbf");
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dpd_file2_scm(&Xbf, 0.0);
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dpd_file2_init(&Cme, EOM_Cme, C_irr, 0, 1, Cme_lbl);
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dpd_buf4_init(&Wamef, CC_HBAR, H_IRR, 11, 5, 11, 7, 0, "Wamef");
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dpd_dot24(&Cme, &Wamef, &Xbf, 0, 0, 1.0, 1.0);
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dpd_buf4_close(&Wamef);
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dpd_file2_close(&Cme);
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dpd_file2_init(&CME, EOM_CME, C_irr, 0, 1, CME_lbl);
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dpd_buf4_init(&WaMeF, CC_HBAR, H_IRR, 11, 5, 11, 5, 0, "WaMeF");
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dpd_dot24(&CME, &WaMeF, &Xbf, 0, 0, 1.0, 1.0);
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dpd_buf4_close(&WaMeF);
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dpd_file2_close(&CME);
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dpd_file2_close(&Xbf);
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/* SIJAB += XBF * TIJAF - XAF * TIJBF */
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dpd_buf4_init(&WP, EOM_TMP, C_irr, 2, 5, 2, 5, 0, "WbmfeDS_P");
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dpd_file2_init(&XBF, EOM_TMP, C_irr, 1, 1, "XBF");
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dpd_buf4_init(&TIJAB, CC_TAMPS, H_IRR, 2, 5, 2, 7, 0, "tIJAB");
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dpd_contract424(&TIJAB, &XBF, &WP, 3, 1, 0, 1.0, 0.0);
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dpd_buf4_close(&TIJAB);
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dpd_file2_close(&XBF);
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dpd_buf4_sort(&WP, EOM_TMP, pqsr, 2, 5, "WbmfeDS_M");
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dpd_buf4_init(&SIJAB, EOM_SIJAB, C_irr, 2, 5, 2, 7, 0, SIJAB_lbl);
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dpd_buf4_axpy(&WP, &SIJAB, 1.0);
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dpd_buf4_init(&WM, EOM_TMP, C_irr, 2, 5, 2, 5, 0, "WbmfeDS_M");
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dpd_buf4_axpy(&WM, &SIJAB, -1.0);
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dpd_buf4_close(&SIJAB);
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/* Sijab += Xbf * Tijaf - Xaf * Tijbf */
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dpd_buf4_init(&WP, EOM_TMP, C_irr, 2, 5, 2, 5, 0, "WbmfeDS_P");
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dpd_file2_init(&Xbf, EOM_TMP, C_irr, 1, 1, "Xbf");
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dpd_buf4_init(&Tijab, CC_TAMPS, H_IRR, 2, 5, 2, 7, 0, "tijab");
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dpd_contract424(&Tijab, &Xbf, &WP, 3, 1, 0, 1.0, 0.0);
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dpd_buf4_close(&Tijab);
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dpd_file2_close(&Xbf);
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dpd_buf4_sort(&WP, EOM_TMP, pqsr, 2, 5, "WbmfeDS_M");
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dpd_buf4_init(&Sijab, EOM_Sijab, C_irr, 2, 5, 2, 7, 0, Sijab_lbl);
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dpd_buf4_axpy(&WP, &Sijab, 1.0);
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dpd_buf4_init(&WM, EOM_TMP, C_irr, 2, 5, 2, 5, 0, "WbmfeDS_M");
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dpd_buf4_axpy(&WM, &Sijab, -1.0);
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dpd_buf4_close(&Sijab);
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/* SIjAb += Xbf * tIjAf + XAF * TIjbF */
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dpd_buf4_init(&SIjAb, EOM_SIjAb, C_irr, 0, 5, 0, 5, 0, SIjAb_lbl);
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dpd_buf4_init(&TIjAb, CC_TAMPS, H_IRR, 0, 5, 0, 5, 0, "tIjAb");
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dpd_file2_init(&Xbf, EOM_TMP, C_irr, 1, 1, "Xbf");
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dpd_contract424(&TIjAb, &Xbf, &SIjAb, 3, 1, 0, 1.0, 1.0);
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dpd_file2_close(&Xbf);
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dpd_file2_init(&XBF, EOM_TMP, C_irr, 1, 1, "XBF");
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dpd_contract244(&XBF, &TIjAb, &SIjAb, 1, 2, 1, 1.0, 1.0);
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dpd_file2_close(&XBF);
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dpd_buf4_close(&TIjAb);
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dpd_buf4_close(&SIjAb);
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sprintf(CME_lbl, "%s %d", "CME", i);
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sprintf(Cme_lbl, "%s %d", "Cme", i);
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sprintf(SIJAB_lbl, "%s %d", "SIJAB", i);
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sprintf(Sijab_lbl, "%s %d", "Sijab", i);
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sprintf(SIjAb_lbl, "%s %d", "SIjAb", i);
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/* Form Xbf intermediates */
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/* XBF = CME * WBMFE + Cme * WBmFe */
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dpd_file2_init(&XBF, EOM_TMP, C_irr, 1, 1, "XBF");
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dpd_file2_scm(&XBF, 0.0);
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dpd_file2_init(&CME, EOM_CME, C_irr, 0, 1, CME_lbl);
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dpd_buf4_init(&WAMEF, CC_HBAR, H_IRR, 21, 5, 21, 7, 0, "WAMEF");
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dpd_dot24(&CME, &WAMEF, &XBF, 0, 0, 1.0, 1.0);
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dpd_buf4_close(&WAMEF);
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dpd_file2_close(&CME);
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dpd_file2_init(&Cme, EOM_Cme, C_irr, 2, 3, Cme_lbl);
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dpd_buf4_init(&WAmEf, CC_HBAR, H_IRR, 26, 28, 26, 28, 0, "WAmEf");
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dpd_dot24(&Cme, &WAmEf, &XBF, 0, 0, 1.0, 1.0);
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dpd_buf4_close(&WAmEf);
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dpd_file2_close(&Cme);
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fprintf(outfile,"XBF self dot %15.10lf\n", dpd_file2_dot_self(&XBF));
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dpd_file2_close(&XBF);
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/* Xbf = Cme * Wbmfe + CME * WbMfE */
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dpd_file2_init(&Xbf, EOM_TMP, C_irr, 3, 3, "Xbf");
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dpd_file2_scm(&Xbf, 0.0);
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dpd_file2_init(&Cme, EOM_Cme, C_irr, 2, 3, Cme_lbl);
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dpd_buf4_init(&Wamef, CC_HBAR, H_IRR, 31, 15, 31, 17, 0, "Wamef");
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dpd_dot24(&Cme, &Wamef, &Xbf, 0, 0, 1.0, 1.0);
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dpd_buf4_close(&Wamef);
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dpd_file2_close(&Cme);
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dpd_file2_init(&CME, EOM_CME, C_irr, 0, 1, CME_lbl);
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dpd_buf4_init(&WaMeF, CC_HBAR, H_IRR, 25, 29, 25, 29, 0, "WaMeF");
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dpd_dot24(&CME, &WaMeF, &Xbf, 0, 0, 1.0, 1.0);
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dpd_buf4_close(&WaMeF);
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dpd_file2_close(&CME);
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fprintf(outfile,"Xbf self dot %15.10lf\n", dpd_file2_dot_self(&Xbf));
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dpd_file2_close(&Xbf);
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/* SIJAB += XBF * TIJAF - XAF * TIJBF */
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dpd_buf4_init(&WP, EOM_TMP, C_irr, 2, 5, 2, 5, 0, "WbmfeDS_P");
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dpd_file2_init(&XBF, EOM_TMP, C_irr, 1, 1, "XBF");
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dpd_buf4_init(&TIJAB, CC_TAMPS, H_IRR, 2, 5, 2, 7, 0, "tIJAB");
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dpd_contract424(&TIJAB, &XBF, &WP, 3, 1, 0, 1.0, 0.0);
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dpd_buf4_close(&TIJAB);
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dpd_file2_close(&XBF);
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dpd_buf4_sort(&WP, EOM_TMP, pqsr, 2, 5, "WbmfeDS_M");
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dpd_buf4_init(&SIJAB, EOM_SIJAB, C_irr, 2, 5, 2, 7, 0, SIJAB_lbl);
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dpd_buf4_axpy(&WP, &SIJAB, 1.0);
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dpd_buf4_init(&WM, EOM_TMP, C_irr, 2, 5, 2, 5, 0, "WbmfeDS_M");
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dpd_buf4_axpy(&WM, &SIJAB, -1.0);
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dpd_buf4_close(&SIJAB);
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/* Sijab += Xbf * Tijaf - Xaf * Tijbf */
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dpd_buf4_init(&WP, EOM_TMP, C_irr, 12, 15, 12, 15, 0, "WbmfeDS_PB");
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dpd_file2_init(&Xbf, EOM_TMP, C_irr, 3, 3, "Xbf");
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dpd_buf4_init(&Tijab, CC_TAMPS, H_IRR, 12, 15, 12, 17, 0, "tijab");
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dpd_contract424(&Tijab, &Xbf, &WP, 3, 1, 0, 1.0, 0.0);
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dpd_buf4_close(&Tijab);
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dpd_file2_close(&Xbf);
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dpd_buf4_sort(&WP, EOM_TMP, pqsr, 12, 15, "WbmfeDS_MB");
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dpd_buf4_init(&Sijab, EOM_Sijab, C_irr, 12, 15, 12, 17, 0, Sijab_lbl);
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dpd_buf4_axpy(&WP, &Sijab, 1.0);
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dpd_buf4_init(&WM, EOM_TMP, C_irr, 12, 15, 12, 15, 0, "WbmfeDS_MB");
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dpd_buf4_axpy(&WM, &Sijab, -1.0);
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dpd_buf4_close(&Sijab);
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/* SIjAb += Xbf * tIjAf + XAF * TIjbF */
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dpd_buf4_init(&SIjAb, EOM_SIjAb, C_irr, 22, 28, 22, 28, 0, SIjAb_lbl);
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dpd_buf4_init(&TIjAb, CC_TAMPS, H_IRR, 22, 28, 22, 28, 0, "tIjAb");
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dpd_file2_init(&Xbf, EOM_TMP, C_irr, 3, 3, "Xbf");
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dpd_contract424(&TIjAb, &Xbf, &SIjAb, 3, 1, 0, 1.0, 1.0);
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dpd_file2_close(&Xbf);
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dpd_file2_init(&XBF, EOM_TMP, C_irr, 1, 1, "XBF");
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dpd_contract244(&XBF, &TIjAb, &SIjAb, 1, 2, 1, 1.0, 1.0);
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dpd_file2_close(&XBF);
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dpd_buf4_close(&TIjAb);
266
dpd_buf4_close(&SIjAb);
270
check_sum("WbmfeDS",i,C_irr);