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#include <libdpd/dpd.h>
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void zero_onepdm(struct RHO_Params rho_params)
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if ( (params.ref == 0) || (params.ref == 1) ) {
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dpd_file2_init(&D, CC_OEI, G_irr, 0, 0, rho_params.DIJ_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 0, 0, rho_params.Dij_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 1, 1, rho_params.DAB_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 1, 1, rho_params.Dab_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 0, 1, rho_params.DIA_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 0, 1, rho_params.Dia_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 0, 1, rho_params.DAI_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 0, 1, rho_params.Dai_lbl);
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dpd_file2_scm(&D, 0.0);
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else if (params.ref == 2) {
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dpd_file2_init(&D, CC_OEI, G_irr, 0, 0, rho_params.DIJ_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 2, 2, rho_params.Dij_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 1, 1, rho_params.DAB_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 3, 3, rho_params.Dab_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 0, 1, rho_params.DIA_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 2, 3, rho_params.Dia_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 0, 1, rho_params.DAI_lbl);
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dpd_file2_scm(&D, 0.0);
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dpd_file2_init(&D, CC_OEI, G_irr, 2, 3, rho_params.Dai_lbl);
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dpd_file2_scm(&D, 0.0);
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void zero_twopdm(void)
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if ( (params.ref == 0) || (params.ref == 1) ) {
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 2, 2, 2, 2, 0, "GIJKL");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 2, 2, 2, 2, 0, "Gijkl");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 0, 0, 0, 0, 0, "GIjKl");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 7, 7, 7, 7, 0, "GABCD");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 7, 7, 7, 7, 0, "Gabcd");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 5, 5, 5, 5, 0, "GAbCd");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 2, 10, 2, 10, 0, "GIJKA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 2, 10, 2, 10, 0, "Gijka");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 0, 10, 0, 10, 0, "GIjKa");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 0, 10, 0, 10, 0, "GiJkA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 10, 10, 10, 10, 0, "GIBJA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 10, 10, 10, 10, 0, "Gibja");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 10, 10, 10, 10, 0, "GIbJa");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 10, 10, 10, 10, 0, "GiBjA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 10, 10, 10, 10, 0, "GIbjA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 10, 10, 10, 10, 0, "GiBJa");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 11, 7, 11, 7, 0, "GCIAB");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 11, 7, 11, 7, 0, "Gciab");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 11, 5, 11, 5, 0, "GCiAb");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 11, 5, 11, 5, 0, "GcIaB");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 2, 7, 2, 7, 0, "GIJAB");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 2, 7, 2, 7, 0, "Gijab");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 0, 5, 0, 5, 0, "GIjAb");
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dpd_buf4_scm(&G, 0.0);
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else if (params.ref == 2) {
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 2, 2, 2, 2, 0, "GIJKL");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 12, 12, 12, 12, 0, "Gijkl");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 22, 22, 22, 22, 0, "GIjKl");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 7, 7, 7, 7, 0, "GABCD");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 17, 17, 17, 17, 0, "Gabcd");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 28, 28, 28, 28, 0, "GAbCd");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 2, 20, 2, 20, 0, "GIJKA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 12, 30, 12, 30, 0, "Gijka");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 22, 24, 22, 24, 0, "GIjKa");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 23, 27, 23, 27, 0, "GiJkA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 20, 20, 20, 20, 0, "GIBJA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 30, 30, 30, 30, 0, "Gibja");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 24, 24, 24, 24, 0, "GIbJa");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 27, 27, 27, 27, 0, "GiBjA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 24, 27, 24, 27, 0, "GIbjA");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 27, 24, 27, 24, 0, "GiBJa");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 21, 7, 21, 7, 0, "GCIAB");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 31, 17, 31, 17, 0, "Gciab");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 26, 28, 26, 28, 0, "GCiAb");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 25, 29, 25, 29, 0, "GcIaB");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 2, 7, 2, 7, 0, "GIJAB");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 12, 17, 12, 17, 0, "Gijab");
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dpd_buf4_scm(&G, 0.0);
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dpd_buf4_init(&G, CC_GAMMA, G_irr, 24, 28, 24, 28, 0, "GIjAb");
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dpd_buf4_scm(&G, 0.0);