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#include <libdpd/dpd.h>
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/* onepdm_uhf(): Computes the non-R0 parts of the unrelaxed EOM 1pdm
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* intermediates are defined in x_oe_intermediates.c
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* D[i][j] = -LR_oo[j][i] - t1[i][f] * L2R1_ov[j][f]
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* D[a][b] = +LR_vv[a][b] + t1[n][b] * L2R1_ov[n][a]
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* D[a][i] = +L2R1_ov[i][a]
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* D[i][a] = + L1R2_ov[i][a]
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* - t1[m][a] * LR_oo[m][i]
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* - t1[i][e] * LR_vv[e][a]
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* - r1[m][a] * LT2_oo[m][i]
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* - r1[i][e] * LT2_vv[e][a]
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* + L2R1_ov[M][E] * (t2[i][m][a][e] - t1[i][e] * t1[m][a])
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void x_onepdm_uhf(struct RHO_Params rho_params)
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dpdfile2 DAI, Dai, DIA, Dia, DIJ, DAB, Dij, Dab, TIA, Tia;
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dpdfile2 LIA, Lia, RIA, Ria, I, XIJ, Xij;
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dpdbuf4 T2, L2, R2, I2;
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int L_irr, R_irr, G_irr;
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double dot_IA, dot_ia, dot_AI, dot_ai;
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L_irr = rho_params.L_irr;
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R_irr = rho_params.R_irr;
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G_irr = rho_params.G_irr;
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dpd_file2_init(&TIA, CC_OEI, 0, 0, 1, "tIA");
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dpd_file2_init(&Tia, CC_OEI, 0, 2, 3, "tia");
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dpd_file2_init(&RIA, CC_GR, R_irr, 0, 1, "RIA");
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dpd_file2_init(&Ria, CC_GR, R_irr, 2, 3, "Ria");
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dpd_file2_init(&LIA, CC_GL, L_irr, 0, 1, "LIA");
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dpd_file2_init(&Lia, CC_GL, L_irr, 2, 3, "Lia");
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/* D[i][j] = -LR_oo[j][i] - t1[i][f] * L2R1_ov[j][f] */
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dpd_file2_init(&DIJ, CC_OEI, G_irr, 0, 0, rho_params.DIJ_lbl);
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dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR_OO");
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dpd_file2_axpy(&I, &DIJ, -1.0, 1);
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if (!params.connect_xi) {
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dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
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dpd_contract222(&TIA, &I, &DIJ, 0, 0, -1.0, 1.0);
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dpd_file2_close(&DIJ);
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dpd_file2_init(&Dij, CC_OEI, G_irr, 2, 2, rho_params.Dij_lbl);
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dpd_file2_init(&I, EOM_TMP, G_irr, 2, 2, "LR_oo");
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dpd_file2_axpy(&I, &Dij, -1.0, 1);
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if (!params.connect_xi) {
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dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L2R1_ov");
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dpd_contract222(&Tia, &I, &Dij, 0, 0, -1.0, 1.0);
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dpd_file2_close(&Dij);
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/* D[a][b] = +LR_vv[a][b] + L2R1_ov[n][a] * t1[n][b] */
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dpd_file2_init(&DAB, CC_OEI, G_irr, 1, 1, rho_params.DAB_lbl);
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dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR_VV");
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dpd_file2_axpy(&I, &DAB, 1.0, 0);
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if (!params.connect_xi) {
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dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
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dpd_contract222(&I, &TIA, &DAB, 1, 1, 1.0, 1.0);
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dpd_file2_close(&DAB);
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dpd_file2_init(&Dab, CC_OEI, G_irr, 3, 3, rho_params.Dab_lbl);
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dpd_file2_init(&I, EOM_TMP, G_irr, 3, 3, "LR_vv");
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dpd_file2_axpy(&I, &Dab, 1.0, 0);
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if (!params.connect_xi) {
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dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L2R1_ov");
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dpd_contract222(&I, &Tia, &Dab, 1, 1, 1.0, 1.0);
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dpd_file2_close(&Dab);
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/* D[a][i] = +L2R1_ov[i][a] */
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if (!params.connect_xi) {
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dpd_file2_init(&DAI, CC_OEI, G_irr, 0, 1, rho_params.DAI_lbl);
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dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
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dpd_file2_axpy(&I, &DAI, 1.0, 0);
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dpd_file2_close(&DAI);
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dpd_file2_init(&Dai, CC_OEI, G_irr, 2, 3, rho_params.Dai_lbl);
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dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L2R1_ov");
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dpd_file2_axpy(&I, &Dai, 1.0, 0);
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dpd_file2_close(&Dai);
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D[I][A] = (1-R0)*tIA + L1R2_OV[I][A]
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- LR_OO[M][I] * t1[M][A]
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- t1[I][E] * LR_vv[E][A]
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- LT2_OO[M][I] * r1[M][A]
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- r1[I][E] * LT2_vv[E][A]
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+ L2R1_ov[M][E] * (t2[i][m][a][e] - t1[i][e] * t1[m][a])
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dpd_file2_init(&DIA, CC_OEI, G_irr, 0, 1, rho_params.DIA_lbl);
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if ( (G_irr == 0) /* && (!params.connect_xi)*/ ) {
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dpd_file2_init(&I, CC_OEI, 0, 0, 1, "tIA");
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dpd_file2_axpy(&I, &DIA, 1.0, 0);
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dpd_file2_init(&Dia, CC_OEI, G_irr, 2, 3, rho_params.Dia_lbl);
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if ( (G_irr == 0) /* && (!params.connect_xi)*/ ) {
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dpd_file2_init(&I, CC_OEI, 0, 2, 3, "tia");
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dpd_file2_axpy(&I, &Dia, 1.0, 0);
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/* D[i][a] = L1R2_ov[i][a] */
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dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L1R2_OV");
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dpd_file2_axpy(&I, &DIA, 1.0, 0);
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dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L1R2_ov");
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dpd_file2_axpy(&I, &Dia, 1.0, 0);
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/* - LR_OO[M][I] * t1[M][A] */
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dpd_file2_init(&I, EOM_TMP, G_irr, 0, 0, "LR_OO");
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dpd_contract222(&I, &TIA, &DIA, 1, 1, -1.0, 1.0);
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dpd_file2_init(&I, EOM_TMP, G_irr, 2, 2, "LR_oo");
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dpd_contract222(&I, &Tia, &Dia, 1, 1, -1.0, 1.0);
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/* - t1[I][E] * LR_vv[E][A] */
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dpd_file2_init(&I, EOM_TMP, G_irr, 1, 1, "LR_VV");
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dpd_contract222(&TIA, &I, &DIA, 0, 1, -1.0, 1.0);
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dpd_file2_init(&I, EOM_TMP, G_irr, 3, 3, "LR_vv");
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dpd_contract222(&Tia, &I, &Dia, 0, 1, -1.0, 1.0);
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/* - LT2_OO[M][I] * r1[M][A] */
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dpd_file2_init(&I, EOM_TMP, L_irr, 0, 0, "LT2_OO");
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dpd_contract222(&I, &RIA, &DIA, 1, 1, -1.0, 1.0);
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dpd_file2_init(&I, EOM_TMP, L_irr, 2, 2, "LT2_oo");
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dpd_contract222(&I, &Ria, &Dia, 1, 1, -1.0, 1.0);
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/* - r1[I][E] * LT2_vv[E][A] */
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dpd_file2_init(&I, EOM_TMP, L_irr, 1, 1, "LT2_VV");
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dpd_contract222(&RIA, &I, &DIA, 0, 1, -1.0, 1.0);
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dpd_file2_init(&I, EOM_TMP, L_irr, 3, 3, "LT2_vv");
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dpd_contract222(&Ria, &I, &Dia, 0, 1, -1.0, 1.0);
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/* term 6, + L2R1_ov[M][E] * t2[i][m][a][e] */
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if (!params.connect_xi) {
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dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 2, 7, 0, "tIJAB");
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dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
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dpd_dot24(&I, &T2, &DIA, 0, 0, 1.0, 1.0);
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dpd_buf4_init(&T2, CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
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dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L2R1_ov");
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dpd_dot24(&I, &T2, &DIA, 0, 0, 1.0, 1.0);
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dpd_buf4_init(&T2, CC_TAMPS, 0, 10, 15, 12, 17, 0, "tijab");
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dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L2R1_ov");
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dpd_dot24(&I, &T2, &Dia, 0, 0, 1.0, 1.0);
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dpd_buf4_init(&T2, CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
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dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
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dpd_dot24(&I, &T2, &Dia, 0, 0, 1.0, 1.0);
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/* term 7, - (t1[i][e] * L2R1_ov[M][E]) * t1[m][a] */
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if (!params.connect_xi) {
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dpd_file2_init(&I, EOM_TMP, G_irr, 0, 1, "L2R1_OV");
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dpd_file2_init(&XIJ, EOM_TMP, G_irr, 0, 0, "XIJ");
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dpd_contract222(&TIA, &I, &XIJ, 0, 0, 1.0, 0.0);
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dpd_file2_init(&XIJ, EOM_TMP, G_irr, 0, 0, "XIJ");
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dpd_contract222(&XIJ, &TIA, &DIA, 0, 1, -1.0, 1.0);
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dpd_file2_close(&XIJ);
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dpd_file2_init(&I, EOM_TMP, G_irr, 2, 3, "L2R1_ov");
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dpd_file2_init(&Xij, EOM_TMP, G_irr, 2, 2, "Xij");
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dpd_contract222(&Tia, &I, &Xij, 0, 0, 1.0, 0.0);
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dpd_file2_init(&Xij, EOM_TMP, G_irr, 2, 2, "Xij");
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dpd_contract222(&Xij, &Tia, &Dia, 0, 1, -1.0, 1.0);
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dpd_file2_close(&Xij);
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dpd_file2_close(&DIA);
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dpd_file2_close(&Dia);
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dpd_file2_close(&TIA);
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dpd_file2_close(&Tia);
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dpd_file2_close(&RIA);
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dpd_file2_close(&Ria);
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dpd_file2_close(&LIA);
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dpd_file2_close(&Lia);
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/* compute overlaps */
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dpd_file2_init(&DIA, CC_OEI, G_irr, 0, 1, rho_params.DIA_lbl);
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dot_IA = dpd_file2_dot_self(&DIA);
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dpd_file2_close(&DIA);
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dpd_file2_init(&Dia, CC_OEI, G_irr, 2, 3, rho_params.Dia_lbl);
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dot_ia = dpd_file2_dot_self(&Dia);
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dpd_file2_close(&Dia);
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dpd_file2_init(&DAI, CC_OEI, G_irr, 0, 1, rho_params.DAI_lbl);
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dot_AI = dpd_file2_dot_self(&DAI);
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dpd_file2_close(&DAI);
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dpd_file2_init(&Dai, CC_OEI, G_irr, 2, 3, rho_params.Dai_lbl);
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dot_ai = dpd_file2_dot_self(&Dai);
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dpd_file2_close(&Dai);
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fprintf(outfile,"\tOverlaps of onepdm after excited-state parts added.\n");
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fprintf(outfile,"\t<DIA|DIA> = %15.10lf <Dia|Dia> = %15.10lf\n", dot_IA, dot_ia);
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fprintf(outfile,"\t<DAI|DAI> = %15.10lf <Dai|Dai> = %15.10lf\n", dot_AI, dot_ai);
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fprintf(outfile,"\t<Dpq|Dqp> = %15.10lf\n", dot_IA+dot_ia+dot_AI+dot_ai);