3
#include <libdpd/dpd.h>
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double LHX1Y2(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 z, z1, X1, l1, F;
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dpdbuf4 Z, Z1, Z2, I, Y2, L2, W;
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sprintf(lbl, "Z_%s_%1s_MI", pert_y, cart_y);
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dpd_file2_init(&z1, CC_TMP0, irrep_y, 0, 0, lbl);
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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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sprintf(lbl, "X_%s_%1s_IjAb (%5.3f)", pert_y, cart_y, omega_y);
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dpd_buf4_init(&Y2, CC_LR, irrep_y, 0, 5, 0, 5, 0, lbl);
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dpd_contract442(&I, &Y2, &z1, 0, 0, 1, 0);
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dpd_file2_init(&z, CC_TMP0, 0, 0, 1, "Z(I,A) Final");
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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_contract222(&z1, &X1, &z, 1, 1, -1, 0);
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sprintf(lbl, "Z_%s_%1s_AE", pert_y, cart_y);
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dpd_file2_init(&z1, CC_TMP0, irrep_y, 1, 1, lbl);
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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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sprintf(lbl, "X_%s_%1s_IjAb (%5.3f)", pert_y, cart_y, omega_y);
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dpd_buf4_init(&Y2, CC_LR, irrep_y, 0, 5, 0, 5, 0, lbl);
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dpd_contract442(&Y2, &I, &z1, 3, 3, -1, 0);
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dpd_file2_init(&z, CC_TMP0, 0, 0, 1, "Z(I,A) Final");
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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_contract222(&X1, &z1, &z, 0, 0, 1, 1);
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sprintf(lbl, "Z_%s_%1s_ME", pert_x, cart_x);
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dpd_file2_init(&z1, CC_TMP0, irrep_x, 0, 1, lbl);
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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_buf4_init(&I, CC_DINTS, 0, 0, 5, 0, 5, 0, "D 2<ij|ab> - <ij|ba>");
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dpd_dot24(&X1, &I, &z1, 0, 0, 1, 0);
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dpd_file2_init(&z, CC_TMP0, 0, 0, 1, "Z(I,A) Final");
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sprintf(lbl, "X_%s_%1s_(2IjAb-IjbA) (%5.3f)", pert_y, cart_y, omega_y);
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dpd_buf4_init(&Y2, CC_LR, irrep_y, 0, 5, 0, 5, 0, lbl);
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dpd_dot24(&z1, &Y2, &z, 0, 0, 1, 1);
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dpd_file2_init(&z, CC_TMP0, 0, 0, 1, "Z(I,A) Final");
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dpd_file2_init(&l1, CC_OEI, 0, 0, 1, "LIA");
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polar = 2.0 * dpd_file2_dot(&z, &l1);
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/* fprintf(outfile, "L(1)HX1Y2 = %20.12f\n", polar); */
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
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sprintf(lbl, "Z_%s_%1s_MI", pert_x, cart_x);
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dpd_file2_init(&z1, CC_TMP0, irrep_x, 0, 0, lbl);
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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_init(&F, CC_OEI, 0, 0, 1, "FME");
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dpd_contract222(&F, &X1, &z1, 0, 0, 1, 0);
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dpd_buf4_init(&Z1, CC_TMP1, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab)");
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sprintf(lbl, "X_%s_%1s_IjAb (%5.3f)", pert_y, cart_y, omega_y);
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dpd_buf4_init(&Y2, CC_LR, irrep_y, 0, 5, 0, 5, 0, lbl);
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dpd_contract244(&z1, &Y2, &Z1, 0, 0, 0, 1, 0);
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dpd_buf4_axpy(&Z1, &Z, -1);
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dpd_buf4_sort(&Z1, CC_TMP1, qpsr, 0, 5, "Z(jI,bA)");
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dpd_buf4_init(&Z1, CC_TMP1, 0, 0, 5, 0, 5, 0, "Z(jI,bA)");
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dpd_buf4_axpy(&Z1, &Z, -1);
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
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sprintf(lbl, "Z_%s_%1s_AE", pert_x, cart_x);
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dpd_file2_init(&z1, CC_TMP0, irrep_x, 1, 1, lbl);
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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_init(&F, CC_OEI, 0, 0, 1, "FME");
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dpd_contract222(&X1, &F, &z1, 1, 1, -1, 0);
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dpd_file2_close(&X1);
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dpd_buf4_init(&Z1, CC_TMP1, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab)");
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sprintf(lbl, "X_%s_%1s_IjAb (%5.3f)", pert_y, cart_y, omega_y);
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dpd_buf4_init(&Y2, CC_LR, irrep_y, 0, 5, 0, 5, 0, lbl);
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dpd_contract424(&Y2, &z1, &Z1, 3, 1, 0, 1, 0);
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dpd_file2_close(&z1);
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dpd_buf4_axpy(&Z1, &Z, 1);
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dpd_buf4_sort(&Z1, CC_TMP1, qpsr, 0, 5, "Z(jI,bA)");
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dpd_buf4_init(&Z1, CC_TMP1, 0, 0, 5, 0, 5, 0, "Z(jI,bA)");
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dpd_buf4_axpy(&Z1, &Z, 1);
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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, "Z_%s_%1s_MbEj (Mb,jE)", pert_x, cart_x);
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dpd_buf4_init(&Z1, CC_TMP0, irrep_x, 10, 10, 10, 10, 0, lbl);
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dpd_buf4_init(&W, CC_HBAR, 0, 10, 5, 10, 5, 0, "WAmEf");
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dpd_contract244(&X1, &W, &Z1, 1, 2, 1, 1, 0);
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sprintf(lbl, "Z_%s_%1s_MbEj (ME,jb)", pert_x, cart_x);
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dpd_buf4_sort(&Z1, CC_TMP0, psrq, 10, 10, lbl);
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sprintf(lbl, "Z_%s_%1s_WMbEj (bM,Ej)", pert_x, cart_x);
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dpd_buf4_init(&Z1, CC_TMP0, irrep_x, 11, 11, 11, 11, 0, lbl);
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dpd_buf4_init(&W, CC_HBAR, 0, 0, 11, 0, 11, 0, "WMnIe");
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dpd_contract244(&X1, &W, &Z1, 0, 0, 0, -1, 0);
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sprintf(lbl, "Z_%s_%1s_MbEj (ME,jb)", pert_x, cart_x);
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dpd_buf4_sort_axpy(&Z1, CC_TMP0, qrsp, 10, 10, lbl, 1);
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sprintf(lbl, "Z_%s_%1s_MbeJ (Mb,eJ)", pert_x, cart_x);
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dpd_buf4_init(&Z1, CC_TMP0, irrep_x, 10, 11, 10, 11, 0, lbl);
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dpd_buf4_init(&W, CC_HBAR, 0, 0, 11, 0, 11, 0, "WMnIe");
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dpd_contract424(&W, &X1, &Z1, 1, 0, 1, 1, 0);
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dpd_buf4_init(&W, CC_HBAR, 0, 10, 5, 10, 5, 0, "WAmEf");
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dpd_contract424(&W, &X1, &Z1, 3, 1, 0, -1, 1);
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sprintf(lbl, "Z_%s_%1s_MbeJ (Me,Jb)", pert_x, cart_x);
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dpd_buf4_sort(&Z1, CC_TMP0, prsq, 10, 10, lbl);
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dpd_file2_close(&X1);
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sprintf(lbl, "Z_%s_%1s_MbEj (ME,jb)", pert_x, cart_x);
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dpd_buf4_init(&Z1, CC_TMP0, irrep_x, 10, 10, 10, 10, 0, lbl);
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sprintf(lbl, "Z_%s_%1s_(2MbEj+MbeJ) (ME,JB)", pert_x, cart_x);
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dpd_buf4_scmcopy(&Z1, CC_TMP0, lbl, 2);
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sprintf(lbl, "Z_%s_%1s_MbeJ (Me,Jb)", pert_x, cart_x);
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dpd_buf4_init(&Z1, CC_TMP0, irrep_x, 10, 10, 10, 10, 0, lbl);
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sprintf(lbl, "Z_%s_%1s_(2MbEj+MbeJ) (ME,JB)", pert_x, cart_x);
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dpd_buf4_init(&Z2, CC_TMP0, irrep_x, 10, 10, 10, 10, 0, lbl);
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dpd_buf4_axpy(&Z1, &Z2, 1);
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dpd_buf4_init(&Z1, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(IA,jb) I");
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sprintf(lbl, "X_%s_%1s_(2IAjb-IbjA) (%5.3f)", pert_y, cart_y, omega_y);
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dpd_buf4_init(&Y2, CC_LR, irrep_y, 10, 10, 10, 10, 0, lbl);
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sprintf(lbl, "Z_%s_%1s_(2MbEj+MbeJ) (ME,JB)", pert_x, cart_x);
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dpd_buf4_init(&Z, CC_TMP0, irrep_x, 10, 10, 10, 10, 0, lbl);
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dpd_contract444(&Y2, &Z, &Z1, 0, 1, 0.5, 0);
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dpd_buf4_init(&Z1, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(IA,jb) Ib");
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sprintf(lbl, "Z_%s_%1s_MbeJ (Me,Jb)", pert_x, cart_x);
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dpd_buf4_init(&Z, CC_TMP0, irrep_x, 10, 10, 10, 10, 0, lbl);
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sprintf(lbl, "X_%s_%1s_IbjA (%5.3f)", pert_y, cart_y, omega_y);
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dpd_buf4_init(&Y2, CC_LR, irrep_y, 10, 10, 10, 10, 0, lbl);
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dpd_contract444(&Y2, &Z, &Z1, 0, 1, 1, 0);
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dpd_buf4_init(&Z1, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(IA,jb) I");
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dpd_buf4_init(&Z2, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(IA,jb) Ib");
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dpd_buf4_axpy(&Z2, &Z1, 0.5);
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dpd_buf4_sort(&Z2, CC_TMP0, psrq, 10, 10, "Z(IA,jb) III");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(IA,jb) I");
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dpd_buf4_init(&Z2, CC_TMP0, 0, 10, 10, 10, 10, 0, "Z(IA,jb) III");
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dpd_buf4_axpy(&Z2, &Z1, 1);
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dpd_buf4_sort(&Z1, CC_TMP0, prqs, 0, 5, "Z(Ij,Ab) I+III");
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) I+III");
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dpd_buf4_sort(&Z, CC_TMP0, qpsr, 0, 5, "Z(Ij,Ab) II+IV");
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) I+III");
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dpd_buf4_axpy(&Z1, &Z, 1);
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) II+IV");
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dpd_buf4_axpy(&Z1, &Z, 1);
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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_IjAb (%5.3f)", pert_y, cart_y, omega_y);
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dpd_buf4_init(&Y2, CC_LR, irrep_y, 0, 5, 0, 5, 0, lbl);
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sprintf(lbl, "Z_%s_%1s_mj" , pert_x, cart_x);
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dpd_file2_init(&z, CC_TMP0, irrep_x, 0, 0, lbl);
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dpd_buf4_init(&W, CC_HBAR, 0, 0, 11, 0, 11, 0, "2WMnIe - WnMIe");
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dpd_dot23(&X1, &W, &z, 0, 0, 1, 0);
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dpd_buf4_init(&Z1, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab)");
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dpd_contract424(&Y2, &z, &Z1, 1, 0, 1, -1, 0);
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
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dpd_buf4_axpy(&Z1, &Z, 1);
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dpd_buf4_sort_axpy(&Z1, CC_TMP0, qpsr, 0, 5, "Z(Ij,Ab) Final", 1);
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sprintf(lbl, "Z_%s_%1s_ae", pert_x, cart_x);
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dpd_file2_init(&z, CC_TMP0, irrep_x, 1, 1, lbl);
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dpd_buf4_init(&W, CC_HBAR, 0, 11, 5, 11, 5, 0, "WAmEf 2(Am,Ef) - (Am,fE)");
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dpd_dot24(&X1, &W, &z, 0, 0, 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_contract424(&Y2, &z, &Z1, 3, 1, 0, 1, 0);
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
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dpd_buf4_axpy(&Z1, &Z, 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_file2_close(&X1);
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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, "Z_%s_%1s_MnjI", pert_x, cart_x);
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dpd_buf4_init(&Z1, CC_TMP0, irrep_x, 0, 0, 0, 0, 0, lbl);
270
dpd_buf4_init(&W, CC_HBAR, 0, 0, 11, 0, 11, 0, "WMnIe");
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dpd_contract244(&X1, &W, &Z1, 1, 2, 1, 1, 0);
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sprintf(lbl, "Z_%s_%1s_MnIj", pert_x, cart_x);
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dpd_buf4_sort(&Z1, CC_TMP0, pqsr, 0, 0, lbl);
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dpd_buf4_sort_axpy(&Z1, CC_TMP0, qprs, 0, 0, lbl, 1);
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dpd_file2_close(&X1);
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dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
280
sprintf(lbl, "Z_%s_%1s_MnIj", pert_x, cart_x);
281
dpd_buf4_init(&Z1, CC_TMP0, irrep_x, 0, 0, 0, 0, 0, lbl);
282
sprintf(lbl, "X_%s_%1s_IjAb (%5.3f)", pert_y, cart_y, omega_y);
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dpd_buf4_init(&Y2, CC_LR, irrep_y, 0, 5, 0, 5, 0, lbl);
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dpd_contract444(&Z1, &Y2, &Z, 1, 1, 1, 1);
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sprintf(lbl, "Z_%s_%1s_AmIj (mA,Ij)", pert_y, cart_y);
290
dpd_buf4_init(&Z1, CC_TMP0, irrep_y, 10, 0, 10, 0, 0, lbl);
291
sprintf(lbl, "X_%s_%1s_IjAb (%5.3f)", pert_y, cart_y, omega_y);
292
dpd_buf4_init(&Y2, CC_LR, irrep_y, 0, 5, 0, 5, 0, lbl);
293
dpd_buf4_init(&W, CC_HBAR, 0, 10, 5, 10, 5, 0, "WAmEf");
294
dpd_contract444(&W, &Y2, &Z1, 0, 0, 1, 0);
298
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,bA)");
299
sprintf(lbl, "X_%s_%1s_IA (%5.3f)", pert_x, cart_x, omega_x);
300
dpd_file2_init(&X1, CC_OEI, irrep_x, 0, 1, lbl);
301
dpd_contract244(&X1, &Z1, &Z, 0, 0, 1, -2, 0);
302
dpd_file2_close(&X1);
304
dpd_buf4_sort_axpy(&Z, CC_TMP0, pqsr, 0, 5, "Z(Ij,Ab) Final", 1);
307
dpd_buf4_init(&Z, CC_TMP0, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab) Final");
308
dpd_buf4_init(&L2, CC_LAMPS, 0, 0, 5, 0, 5, 0, "2 LIjAb - LIjBa");
309
polar += dpd_buf4_dot(&L2, &Z);