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#include <libdpd/dpd.h>
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void local_filter_U2(dpdbuf4 *T2, double lambda);
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int U_build(int irrep, int root, double lambda, enum Spin spin)
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int iter, h, nirreps, row, col;
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double energy, conv, rms, value;
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dpdbuf4 Z, U, Unew, D;
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nirreps = moinfo.nirreps;
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if(params.ref == 0) { /** RHF **/
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/* build initial guess amplitudes */
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sprintf(lbl, "ZIjAb[%d]", irrep);
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dpd_buf4_init(&Z, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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sprintf(lbl, "UIjAb[%d]", irrep);
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dpd_buf4_copy(&Z, CC_MISC, lbl);
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sprintf(lbl, "UIjAb[%d]", irrep);
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dpd_buf4_init(&U, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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if(params.local) local_filter_U2(&U, lambda);
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sprintf(lbl, "dIjAb[%d]", irrep);
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dpd_buf4_init(&D, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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dpd_buf4_dirprd(&D, &U);
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sprintf(lbl, "New UIjAb[%d]", irrep);
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dpd_buf4_copy(&U, CC_MISC, lbl);
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fprintf(outfile, "\n\tSolving for U2(%d)[%d] wave function:\n", root, irrep);
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fprintf(outfile, "\t-------------------------------------\n");
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for(iter=0; iter < params.maxiter; iter++) {
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sprintf(lbl, "ZIjAb[%d]", irrep);
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dpd_buf4_init(&Z, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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sprintf(lbl, "New UIjAb[%d] Increment", irrep);
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dpd_buf4_copy(&Z, CC_MISC, lbl);
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sprintf(lbl, "New UIjAb[%d] Increment", irrep);
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dpd_buf4_init(&Unew, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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sprintf(lbl, "UIjAb[%d]", irrep);
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dpd_buf4_init(&U, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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dpd_buf4_axpy(&U, &Unew, -lambda);
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dpd_file2_init(&F, CC_OEI, 0, 0, 0, "fIJ");
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dpd_contract424(&U, &F, &Unew, 1, 0, 1, -1, 1);
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dpd_contract244(&F, &U, &Unew, 0, 0, 0, -1, 1);
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dpd_file2_init(&F, CC_OEI, 0, 1, 1, "fAB");
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dpd_contract244(&F, &U, &Unew, 1, 2, 1, 1, 1);
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dpd_contract424(&U, &F, &Unew, 3, 1, 0, 1, 1);
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if(params.local) local_filter_U2(&Unew, lambda);
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sprintf(lbl, "dIjAb[%d]", irrep);
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dpd_buf4_init(&D, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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dpd_buf4_dirprd(&D, &Unew);
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for(h=0; h < nirreps; h++) {
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dpd_buf4_mat_irrep_init(&Unew, h);
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dpd_buf4_mat_irrep_rd(&Unew, h);
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for(row=0; row < U.params->rowtot[h]; row++)
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for(col=0; col < U.params->coltot[h^irrep]; col++) {
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value = Unew.matrix[h][row][col];
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dpd_buf4_mat_irrep_close(&Unew, h);
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dpd_buf4_close(&Unew);
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sprintf(lbl, "New UIjAb[%d]", irrep);
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dpd_buf4_init(&Unew, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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sprintf(lbl, "New UIjAb[%d] Increment", irrep);
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dpd_buf4_init(&U, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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dpd_buf4_axpy(&U, &Unew, 1);
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/* fprintf(outfile, "\titer = %d RMS = %4.3e\n", iter, rms); */
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if(rms < params.convergence) {
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fprintf(outfile, "\tU2(%d)[%d] iterations converged. iter = %d RMS = %4.3e\n",
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root, irrep, iter, rms);
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sprintf(lbl, "New UIjAb[%d]", irrep);
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dpd_buf4_init(&U, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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sprintf(lbl, "UIjAb[%d]", irrep);
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dpd_buf4_copy(&U, CC_MISC, lbl);
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fprintf(outfile, "\n\tU2(%d)[%d] iterative procedure failed. RMS = %4.3e\n", root, irrep, rms);
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sprintf(lbl, "UIjAb[%d]", irrep);
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dpd_buf4_init(&U, CC_MISC, irrep, 0, 5, 0, 5, 0, lbl);
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dpd_buf4_scm(&U, 0.0);
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else if(params.ref == 0) { /** UHF **/
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/* U(IJ,AB) <-- Z(IJ,AB) * D(IJ,AB) */
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sprintf(lbl, "ZIJAB[%d]", irrep);
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dpd_buf4_init(&Z, CC_MISC, irrep, 2, 7, 2, 7, 0, lbl);
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sprintf(lbl, "UIJAB[%d]", irrep);
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dpd_buf4_copy(&Z, CC_MISC, lbl);
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sprintf(lbl, "UIJAB[%d]", irrep);
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dpd_buf4_init(&U, CC_MISC, irrep, 2, 7, 2, 7, 0, lbl);
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sprintf(lbl, "dIJAB[%d]", irrep);
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dpd_buf4_init(&D, CC_MISC, irrep, 1, 6, 1, 6, 0, lbl);
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dpd_buf4_dirprd(&D, &U);
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/* U(ij,ab) <-- Z(ij,ab) * D(ij,ab) */
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sprintf(lbl, "Zijab[%d]", irrep);
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dpd_buf4_init(&Z, CC_MISC, irrep, 12, 17, 12, 17, 0, lbl);
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sprintf(lbl, "Uijab[%d]", irrep);
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dpd_buf4_copy(&Z, CC_MISC, lbl);
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sprintf(lbl, "Uijab[%d]", irrep);
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dpd_buf4_init(&U, CC_MISC, irrep, 12, 17, 12, 17, 0, lbl);
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sprintf(lbl, "dijab[%d]", irrep);
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dpd_buf4_init(&D, CC_MISC, irrep, 11, 16, 11, 16, 0, lbl);
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dpd_buf4_dirprd(&D, &U);
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/* U(Ij,Ab) <-- Z(Ij,Ab) * D(Ij,Ab) */
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sprintf(lbl, "ZIjAb[%d]", irrep);
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dpd_buf4_init(&Z, CC_MISC, irrep, 22, 28, 22, 28, 0, lbl);
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sprintf(lbl, "UIjAb[%d]", irrep);
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dpd_buf4_copy(&Z, CC_MISC, lbl);
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sprintf(lbl, "UIjAb[%d]", irrep);
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dpd_buf4_init(&U, CC_MISC, irrep, 22, 28, 22, 28, 0, lbl);
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sprintf(lbl, "dIjAb[%d]", irrep);
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dpd_buf4_init(&D, CC_MISC, irrep, 22, 28, 22, 28, 0, lbl);
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dpd_buf4_dirprd(&D, &U);