45
45
fprintf(outfile, "\n\tEnergies re-computed from Mulliken density:\n");
46
46
fprintf(outfile, "\t-------------------------------------------\n");
48
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "DIJ");
49
dpd_file2_init(&F, CC_OEI, 0, 0, 0, "h(i,j)");
50
one_energy += dpd_file2_dot(&D, &F);
54
dpd_file2_init(&D, CC_OEI, 0, 0, 0, "Dij");
55
dpd_file2_init(&F, CC_OEI, 0, 0, 0, "h(i,j)");
56
one_energy += dpd_file2_dot(&D, &F);
60
dpd_file2_init(&D, CC_OEI, 0, 1, 1, "DAB");
61
dpd_file2_init(&F, CC_OEI, 0, 1, 1, "h(a,b)");
62
one_energy += dpd_file2_dot(&D, &F);
66
dpd_file2_init(&D, CC_OEI, 0, 1, 1, "Dab");
67
dpd_file2_init(&F, CC_OEI, 0, 1, 1, "h(a,b)");
68
one_energy += dpd_file2_dot(&D, &F);
72
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DIA");
73
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "h(i,a)");
74
one_energy += dpd_file2_dot(&D, &F);
78
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dia");
79
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "h(i,a)");
80
one_energy += dpd_file2_dot(&D, &F);
84
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "DAI");
85
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "h(i,a)");
86
one_energy += dpd_file2_dot(&D, &F);
90
dpd_file2_init(&D, CC_OEI, 0, 0, 1, "Dai");
48
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
49
dpd_file2_init(&F, CC_OEI, 0, 0, 0, "h(i,j)");
50
one_energy += dpd_file2_dot(&D, &F);
54
dpd_file2_init(&D, CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
55
dpd_file2_init(&F, CC_OEI, 0, 0, 0, "h(i,j)");
56
one_energy += dpd_file2_dot(&D, &F);
60
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
61
dpd_file2_init(&F, CC_OEI, 0, 1, 1, "h(a,b)");
62
one_energy += dpd_file2_dot(&D, &F);
66
dpd_file2_init(&D, CC_OEI, 0, 1, 1, rho_params.Dab_lbl);
67
dpd_file2_init(&F, CC_OEI, 0, 1, 1, "h(a,b)");
68
one_energy += dpd_file2_dot(&D, &F);
72
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
73
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "h(i,a)");
74
one_energy += dpd_file2_dot(&D, &F);
78
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
79
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "h(i,a)");
80
one_energy += dpd_file2_dot(&D, &F);
84
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
85
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "h(i,a)");
86
one_energy += dpd_file2_dot(&D, &F);
90
dpd_file2_init(&D, CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
91
91
dpd_file2_init(&F, CC_OEI, 0, 0, 1, "h(i,a)");
92
92
one_energy += dpd_file2_dot(&D, &F);
93
93
dpd_file2_close(&F);
258
258
/* G(Ab,Cd) <-- 1/2 G(AB,CD) + 1/2 G(ab,cd) + G(Ab,Cd) */
259
259
dpd_buf4_init(&G1, CC_GAMMA, 0, 5, 5, 5, 5, 0, "GAbCd");
260
dpd_buf4_sort_ooc(&G1, CC_TMP0, qprs, 5, 5, "G(bA,Cd)");
260
dpd_buf4_sort(&G1, CC_TMP0, qprs, 5, 5, "G(bA,Cd)");
261
261
dpd_buf4_init(&G2, CC_TMP0, 0, 5, 5, 5, 5, 0, "G(bA,Cd)");
262
dpd_buf4_sort_ooc(&G2, CC_TMP1, pqsr, 5, 5, "G(aB,cD)");
262
dpd_buf4_sort(&G2, CC_TMP1, pqsr, 5, 5, "G(aB,cD)");
263
263
dpd_buf4_close(&G2);
264
264
dpd_buf4_init(&G2, CC_TMP1, 0, 5, 5, 5, 5, 0, "G(aB,cD)");
265
265
dpd_buf4_axpy(&G2, &G1, 1.0);
285
285
if(!params.aobasis) {
286
286
fprintf(outfile, "\tTotal two-electron energy = %20.15f\n", total_two_energy);
287
fprintf(outfile, "\tCCSD correlation energy = %20.15f\n",
288
one_energy + total_two_energy);
289
fprintf(outfile, "\tTotal CCSD energy = %20.15f\n",
290
one_energy + total_two_energy + moinfo.eref);
288
fprintf(outfile, "\tCCSD correlation energy = %20.15f\n",
289
one_energy + total_two_energy);
290
fprintf(outfile, "\tTotal CCSD energy = %20.15f\n",
291
one_energy + total_two_energy + moinfo.eref);
294
fprintf(outfile, "\tTotal EOM CCSD correlation energy = %20.15f\n",
295
one_energy + total_two_energy);
296
fprintf(outfile, "\tCCSD correlation + EOM excitation energy = %20.15f\n",
297
moinfo.ecc + params.cceom_energy);
298
fprintf(outfile, "\tTotal EOM CCSD energy = %20.15f\n",
299
one_energy + total_two_energy + moinfo.eref);