3
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#include <libdpd/dpd.h>
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#include <libciomr/libciomr.h>
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void build_ZIjAb(char *, char *, int, double, char *, char *, int, double);
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/* LHX1Y1(): Computes the <0|L*(HBAR*X1*Y1)c |0> contributions to the
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** linear response function. Note that most of the work is actually
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** already done in other codes because the contractions may all be
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** formulated in as products of X1*Y1 with L*HBAR, the latter of which
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** are referred to in this code as "lambda residuals".
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** Type-I residuals are taken directly from cclambda: L2*D, L2*Wmnij,
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** L2*Wabef, L2*Wamef, L2*Wmnie, and L2*three-body-terms.
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** Type-II residuals are computed once in lambda_residuals(): L1*Fme
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void build_XY(char *, char *, int, double, char *, char *, int, double);
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double LHX1Y1(char *pert_x, char *cart_x, int irrep_x, double omega_x,
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char *pert_y, char *cart_y, int irrep_y, double omega_y)
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dpdfile2 F, X1, Y1, Zmi, Zae, Zfb, Znj, ZIA, L1, t1;
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dpdfile2 F, X1, Y1, Zmi, Zae_1, Zae_2, Zfb, Znj, ZIA, L1, t1, z;
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dpdbuf4 Z1, Z2, I, tau, W1, W2, ZIjAb, L2, T2, W, Z;
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/* The Lambda 1 contractions */
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dpd_file2_init(&ZIA, CC_TMP0, 0, 0, 1, "ZIA");
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sprintf(lbl, "X_%s_%1s_IA (%5.3f)", pert_x, cart_x, omega_x);
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dpd_file2_init(&X1, CC_OEI, irrep_x, 0, 1, lbl);
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sprintf(lbl, "X_%s_%1s_IA (%5.3f)", pert_y, cart_y, omega_y);
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dpd_file2_init(&Y1, CC_OEI, irrep_y, 0, 1, lbl);
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/* Contraction of FME, XIE, YMA */
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dpd_file2_init(&F, CC_OEI, 0, 0, 1, "FME");
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sprintf(lbl, "Z_%s_%1s_MI" , pert_x, cart_x);
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dpd_file2_init(&Zmi, CC_TMP0, irrep_x, 0, 0, lbl);
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dpd_contract222(&F, &X1, &Zmi, 0, 0, 1, 0);
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dpd_contract222(&Zmi, &Y1, &ZIA, 1, 1, -1, 0);
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/* Contraction of FME, XMA, YIE */
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dpd_file2_init(&F, CC_OEI, 0, 0, 1, "FME");
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dpd_file2_init(&Zmi, CC_TMP0, irrep_x, 0, 0, lbl);
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dpd_contract222(&F, &Y1, &Zmi, 0, 0, 1, 0);
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dpd_contract222(&Zmi, &X1, &ZIA, 1, 1, -1, 1);
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dpd_file2_close(&Zmi);
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/* Contraction of WAMEF, XIE, YMF */
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sprintf(lbl, "Z_%s_%1s_AE" , pert_y, cart_y);
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dpd_file2_init(&Zae, CC_TMP0, irrep_y, 1, 1, lbl);
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dpd_buf4_init(&W1, CC_HBAR, 0, 11, 5, 11, 5, 0, "WAmEf 2(Am,Ef) - (Am,fE)");
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dpd_dot24(&Y1, &W1, &Zae, 0, 0, 1, 0);
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dpd_contract222(&X1, &Zae, &ZIA, 0, 0, 1, 1);
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/* Contraction of WAMEF, XMF, YIE */
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dpd_buf4_init(&W1, CC_HBAR, 0, 11, 5, 11, 5, 0, "WAmEf 2(Am,Ef) - (Am,fE)");
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dpd_dot24(&X1, &W1, &Zae, 0, 0, 1, 0);
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dpd_contract222(&Y1, &Zae, &ZIA, 0, 0, 1, 1);
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dpd_file2_close(&Zae);
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/* Contraction of WAMEF, XMA, YNE */
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sprintf(lbl, "Z_%s_%1s_MI" , pert_y, cart_y);
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dpd_file2_init(&Zmi, CC_TMP0, irrep_y, 0, 0, lbl);
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dpd_buf4_init(&W1, CC_HBAR, 0, 0, 11, 0, 11, 0, "WMnIe - 2WnMIe");
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dpd_dot13(&Y1, &W1, &Zmi, 0, 0, 1, 0);
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dpd_contract222(&Zmi, &X1, &ZIA, 1, 1, 1, 1);
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/* Contraction of WAMEF, XMA, YNE */
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dpd_buf4_init(&W1, CC_HBAR, 0, 0, 11, 0, 11, 0, "WMnIe - 2WnMIe");
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dpd_dot13(&X1, &W1, &Zmi, 0, 0, 1, 0);
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dpd_contract222(&Zmi, &Y1, &ZIA, 1, 1, 1, 1);
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dpd_file2_close(&Zmi);
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/* Final contraction of ZIA intermediate with LIA */
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dpd_file2_init(&L1, CC_OEI, 0, 0, 1, "LIA");
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polar = 2.0 * dpd_file2_dot(&ZIA, &L1);
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dpd_file2_close(&ZIA);
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/* fprintf(outfile, "L(1)HX1Y1 = %20.12f\n", polar); */
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/* The Lambda 2 contractions */
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sprintf(lbl, "X_%s_%1s_IA (%5.3f)", pert_x, cart_x, omega_x);
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dpd_file2_init(&X1, CC_OEI, irrep_x, 0, 1, lbl);
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sprintf(lbl, "X_%s_%1s_IA (%5.3f)", pert_y, cart_y, omega_y);
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dpd_file2_init(&Y1, CC_OEI, irrep_y, 0, 1, lbl);
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/* Contraction of Wmnij with Zmnab */
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dpd_buf4_init(&ZIjAb, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
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dpd_buf4_scm(&ZIjAb, 0);
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build_ZIjAb(pert_x, cart_x, irrep_x, omega_x, pert_y, cart_y, irrep_y, omega_y);
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) anti");
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dpd_buf4_init(&W1, CC_HBAR, 0, 0, 0, 0, 0, 0, "WMnIj");
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dpd_contract444(&W1, &Z1, &ZIjAb, 1, 1, 1, 0);
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dpd_buf4_close(&ZIjAb);
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/* Contraction of Wabef with Zijef */
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) anti");
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dpd_buf4_init(&Z2, CC_TMP1, 0, 5, 0, 5, 0, 0, "Z(Ab,Ij)");
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dpd_buf4_init(&I, CC_BINTS, 0, 5, 5, 5, 5, 0, "B <ab|cd>");
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dpd_contract444(&I, &Z1, &Z2, 0, 0, 1, 0);
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dpd_buf4_sort_axpy(&Z2, CC_TMP0, rspq, 0, 5, "Z(Ij,Ab) Final", 1);
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dpd_buf4_init(&ZIjAb, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
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dpd_buf4_init(&Z2, CC_TMP0, 0, 0, 11, 0, 11, 0, "Z(ij,am)");
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dpd_buf4_init(&I, CC_FINTS, 0, 11, 5, 11, 5, 0, "F <ai|bc>");
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dpd_contract444(&Z1, &I, &Z2, 0, 0, -2, 0);
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dpd_file2_init(&t1, CC_OEI, 0, 0, 1, "tIA");
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dpd_contract424(&Z2, &t1, &ZIjAb, 3, 0, 0, 1, 1);
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dpd_file2_close(&t1);
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dpd_buf4_init(&Z2, CC_TMP0, 0, 0, 0, 0, 0, 0, "Z(Ij,Mn)");
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dpd_buf4_init(&I, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
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dpd_contract444(&Z1, &I, &Z2, 0, 0, 1, 0);
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dpd_buf4_init(&tau, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
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dpd_contract444(&Z2, &tau, &ZIjAb, 0, 1, 1, 1);
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dpd_buf4_close(&tau);
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dpd_buf4_close(&ZIjAb);
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/* Contraction of Wmbej with Xie, Yma and Xma, Yie */
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) anti");
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dpd_buf4_sort(&Z1, CC_TMP0, psqr, 10, 10, "Z(Ib,jA) anti");
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dpd_buf4_init(&Z2, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(IA,jb) I");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(Ib,jA) anti");
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dpd_buf4_init(&W1, CC_HBAR, 0, 10, 10, 10, 10, 0, "WMbEj");
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dpd_contract444(&Z1, &W1, &Z2, 0, 1, -1, 0);
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dpd_buf4_sort(&Z2, CC_TMP0, prqs, 0, 5, "Z(Ij,Ab) I");
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dpd_buf4_init(&Z2, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(jA,Ib) II");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(Ib,jA) anti");
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dpd_buf4_init(&W1, CC_HBAR, 0, 10, 10, 10, 10, 0, "WMbeJ");
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dpd_contract444(&Z1, &W1, &Z2, 0, 1, 1, 0);
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dpd_buf4_sort(&Z2, CC_TMP0, rpqs, 0, 5, "Z(Ij,Ab) II");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) I");
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dpd_buf4_init(&Z2, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) II");
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dpd_buf4_axpy(&Z2, &Z1, 1);
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dpd_buf4_sort_axpy(&Z1, CC_TMP0, qpsr, 0, 5, "Z(Ij,Ab) Final", 1);
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dpd_buf4_init(&ZIjAb, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
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dpd_buf4_axpy(&Z1, &ZIjAb, 1);
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dpd_buf4_close(&ZIjAb);
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dpd_buf4_init(&ZIjAb, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
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/* Contraction of Wmaneij with X and Y */
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dpd_file2_init(&Zfb, CC_TMP0, 0, 1, 1, "Z_fb");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) anti");
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dpd_buf4_init(&I, CC_DINTS, 0, 0, 5, 0, 5, 0, "D 2<ij|ab> - <ij|ba>");
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dpd_contract442(&I, &Z1, &Zfb, 3, 3, -1, 0);
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) temp");
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dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
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dpd_contract424(&T2, &Zfb, &Z1, 3, 0, 0, 1, 0);
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dpd_file2_close(&Zfb);
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dpd_buf4_axpy(&Z1, &ZIjAb, 1);
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dpd_buf4_sort(&Z1, CC_TMP0, qpsr, 0, 5, "Z(jI,bA) temp");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(jI,bA) temp");
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dpd_buf4_axpy(&Z1, &ZIjAb, 1);
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/* Contraction of Wmabeif with X and Y */
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dpd_file2_init(&Znj, CC_TMP0, 0, 0, 0, "Z_nj");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) anti");
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dpd_buf4_init(&I, CC_DINTS, 0, 0, 5, 0, 5, 0, "D 2<ij|ab> - <ij|ba>");
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dpd_contract442(&I, &Z1, &Znj, 1, 1, 1, 0);
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) temp");
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dpd_buf4_init(&T2, CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
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dpd_contract244(&Znj, &T2, &Z1, 0, 0, 0, -1, 0);
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dpd_file2_close(&Znj);
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dpd_buf4_axpy(&Z1, &ZIjAb, 1);
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dpd_buf4_sort(&Z1, CC_TMP0, qpsr, 0, 5, "Z(jI,bA) temp");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(jI,bA) temp");
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dpd_buf4_axpy(&Z1, &ZIjAb, 1);
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/* Close the X and Y matices */
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dpd_file2_close(&Y1);
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dpd_file2_close(&X1);
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/* Final contraction with LIJAB */
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dpd_buf4_init(&L2, CC_LAMPS, 0, 0, 5, 0, 5, 0, "2 LIjAb - LIjBa");
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polar += dpd_buf4_dot(&L2, &ZIjAb);
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dpd_buf4_close(&ZIjAb);
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double polar, polar_I, polar_II;
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int Gbm, Gfe, bm, b, m, Gb, Gm, Ge, Gf, B, M, fe, f, e, ef, nrows, ncols;
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build_XY(pert_x, cart_x, irrep_x, omega_x, pert_y, cart_y, irrep_y, omega_y);
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/* Type-I L2 residual */
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dpd_buf4_init(&L2, CC_LAMPS, 0, 0, 5, 0, 5, 0, "LHX1Y1 I (2 Lijab - Lijba)");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "X*Y(ij,ab)");
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polar_I = 2.0 * dpd_buf4_dot(&L2, &Z1);
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/* Type-II L2 residual */
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dpd_buf4_init(&L2, CC_LAMPS, 0, 10, 10, 10, 10, 0, "LHX1Y1 Residual II");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 10, 10, 10, 10, 0, "(X*Y+Y*X)(ie,ma)");
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polar_II = -2.0 * dpd_buf4_dot(&L2, &Z1);
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return polar_I+polar_II;
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/* build_XY(): Compute products of X1 and Y1 for the
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** <0|L*(HBAR*X1*Y1)|0> part of the response function.
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** For the Type-I residuals:
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** X*Y(ij,ab) = X(i,a) * Y(j,b)
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** For the Type-II residuals:
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** (X*Y+Y*X)(ie,ma) = [X(i,e) * Y(m,a) + X(m,a) * Y(i,e)]
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void build_XY(char *pert_x, char *cart_x, int irrep_x, double omega_x,
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char *pert_y, char *cart_y, int irrep_y, double omega_y)
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int h, row, col, i, j, m, e, f, a, I, J, M, E, F, A, ij, ef;
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int Isym, Jsym, Msym, Esym, Fsym, Asym;
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nirreps = moinfo.nirreps;
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sprintf(lbl, "X_%s_%1s_IA (%5.3f)", pert_y, cart_y, omega_y);
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dpd_file2_init(&Y1, CC_OEI, irrep_y, 0, 1, lbl);
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dpd_file2_mat_init(&Y1);
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dpd_file2_mat_rd(&Y1);
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sprintf(lbl, "X_%s_%1s_IA (%5.3f)", pert_x, cart_x, omega_x);
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dpd_file2_init(&X1, CC_OEI, irrep_x, 0, 1, lbl);
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dpd_file2_mat_init(&X1);
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dpd_file2_mat_rd(&X1);
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "X*Y(ij,ab)");
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dpd_buf4_scm(&Z, 0.0);
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for(h=0; h< nirreps; h++) {
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dpd_buf4_mat_irrep_init(&Z, h);
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for(row=0; row < Z.params->rowtot[h]; row++) {
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i = Z.params->roworb[h][row][0];
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j = Z.params->roworb[h][row][1];
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I = X1.params->rowidx[i];
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J = Y1.params->rowidx[j];
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Isym = X1.params->psym[i];
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Jsym = Y1.params->psym[j];
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for(col=0; col < Z.params->coltot[h]; col++) {
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e = Z.params->colorb[h][col][0];
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f = Z.params->colorb[h][col][1];
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E = X1.params->colidx[e];
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F = Y1.params->colidx[f];
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Esym = X1.params->qsym[e];
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Fsym = Y1.params->qsym[f];
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if((Isym^Esym)==irrep_x && (Jsym^Fsym)==irrep_y)
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Z.matrix[h][row][col] = (X1.matrix[Isym][I][E] * Y1.matrix[Jsym][J][F]);
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dpd_buf4_mat_irrep_wrt(&Z, h);
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dpd_buf4_mat_irrep_close(&Z, h);
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dpd_buf4_init(&Z, CC_TMP0, 0, 10, 10, 10, 10, 0, "(X*Y+Y*X)(ie,ma)");
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dpd_buf4_scm(&Z, 0.0);
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for(h=0; h< nirreps; h++) {
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dpd_buf4_mat_irrep_init(&Z, h);
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for(row=0; row < Z.params->rowtot[h]; row++) {
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i = Z.params->roworb[h][row][0];
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e = Z.params->roworb[h][row][1];
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I = X1.params->rowidx[i];
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E = X1.params->colidx[e];
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Isym = X1.params->psym[i];
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Esym = X1.params->qsym[e];
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for(col=0; col < Z.params->coltot[h]; col++) {
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m = Z.params->colorb[h][col][0];
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a = Z.params->colorb[h][col][1];
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M = Y1.params->rowidx[m];
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A = Y1.params->colidx[a];
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Msym = Y1.params->psym[m];
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Asym = Y1.params->qsym[a];
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if(((Isym^Esym)==irrep_x) && ((Msym^Asym)==irrep_y))
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Z.matrix[h][row][col] =
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(X1.matrix[Isym][I][E] * Y1.matrix[Msym][M][A]) +
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(Y1.matrix[Isym][I][E] * X1.matrix[Msym][M][A]);
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dpd_buf4_mat_irrep_wrt(&Z, h);
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dpd_buf4_mat_irrep_close(&Z, h);
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dpd_file2_mat_close(&X1);
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dpd_file2_close(&X1);
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dpd_file2_mat_close(&Y1);
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dpd_file2_close(&Y1);
added
removed
src/bin/ccresponse/LHX1Y1.c
