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#include <libciomr/libciomr.h>
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#include <libiwl/iwl.h>
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#include <libchkpt/chkpt.h>
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#include <libdpd/dpd.h>
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#include <physconst.h>
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#define IOFF_MAX 32641
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#define INDEX(i,j) ((i>j) ? (ioff[(i)]+(j)) : (ioff[(j)]+(i)))
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void oscillator_strength(struct TD_Params *S)
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int nmo, nso, nao, noei, stat, i, I, h, j, nirreps, *ioff;
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int *order, *order_A, *order_B, *doccpi, natom, *clsdpi, *openpi, *orbspi;
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double **scf_pitzer, **scf_pitzer_A, **scf_pitzer_B;
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double **scf_qt, **scf_qt_A, **scf_qt_B, **X, **usotao;
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double *zvals, **geom;
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double *mu_x_ints, *mu_y_ints, *mu_z_ints;
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double **MUX_AO, **MUY_AO, **MUZ_AO;
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double **MUX_MO, **MUY_MO, **MUZ_MO;
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double **MUX_MO_A, **MUY_MO_A, **MUZ_MO_A;
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double **MUX_MO_B, **MUY_MO_B, **MUZ_MO_B;
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double lt_x, lt_y, lt_z;
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double rt_x, rt_y, rt_z;
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double ds_x, ds_y, ds_z;
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chkpt_init(PSIO_OPEN_OLD);
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if ((params.ref == 0) || (params.ref == 1))
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scf_pitzer = chkpt_rd_scf();
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else if(params.ref == 2) {
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scf_pitzer_A = chkpt_rd_alpha_scf();
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scf_pitzer_B = chkpt_rd_beta_scf();
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usotao = chkpt_rd_usotao();
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clsdpi = chkpt_rd_clsdpi();
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openpi = chkpt_rd_openpi();
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orbspi = chkpt_rd_orbspi();
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nirreps = chkpt_rd_nirreps();
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natom = chkpt_rd_natom();
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zvals = chkpt_rd_zvals();
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geom = chkpt_rd_geom();
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lt_x = lt_y = lt_z = 0.0;
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rt_x = rt_y = rt_z = 0.0;
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ds_x = ds_y = ds_z = 0.0;
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f_x = f_y = f_z = 0.0;
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ioff = init_int_array(IOFF_MAX);
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for(i=1; i < IOFF_MAX; i++) ioff[i] = ioff[i-1] + i;
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doccpi = init_int_array(moinfo.nirreps);
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for(h=0; h < moinfo.nirreps; h++)
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doccpi[h] = moinfo.frdocc[h] + moinfo.clsdpi[h];
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if((params.ref == 0) || (params.ref == 1)) {
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order = init_int_array(nmo);
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reorder_qt(doccpi, moinfo.openpi, moinfo.frdocc, moinfo.fruocc,
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order, moinfo.orbspi, moinfo.nirreps);
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scf_qt = block_matrix(nmo, nmo);
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for(i=0; i < nmo; i++) {
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I = order[i]; /* Pitzer --> QT */
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for(j=0; j < nmo; j++) scf_qt[j][I] = scf_pitzer[j][i];
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free_block(scf_pitzer);
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else if(params.ref == 2) {
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order_A = init_int_array(nmo);
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order_B = init_int_array(nmo);
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reorder_qt_uhf(doccpi, moinfo.openpi, moinfo.frdocc, moinfo.fruocc,
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order_A,order_B, moinfo.orbspi, moinfo.nirreps);
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scf_qt_A = block_matrix(nmo, nmo);
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for(i=0; i < nmo; i++) {
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I = order_A[i]; /* Pitzer --> QT */
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for(j=0; j < nmo; j++) scf_qt_A[j][I] = scf_pitzer_A[j][i];
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scf_qt_B = block_matrix(nmo, nmo);
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for(i=0; i < nmo; i++) {
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I = order_B[i]; /* Pitzer --> QT */
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for(j=0; j < nmo; j++) scf_qt_B[j][I] = scf_pitzer_B[j][i];
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free_block(scf_pitzer_A);
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free_block(scf_pitzer_B);
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/*** Read in dipole moment integrals in the AO basis ***/
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noei = nao * (nao + 1)/2;
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mu_x_ints = init_array(noei);
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stat = iwl_rdone(PSIF_OEI,PSIF_AO_MX,mu_x_ints,noei,0,0,outfile);
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mu_y_ints = init_array(noei);
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stat = iwl_rdone(PSIF_OEI,PSIF_AO_MY,mu_y_ints,noei,0,0,outfile);
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mu_z_ints = init_array(noei);
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stat = iwl_rdone(PSIF_OEI,PSIF_AO_MZ,mu_z_ints,noei,0,0,outfile);
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MUX_AO = block_matrix(nao,nao);
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MUY_AO = block_matrix(nao,nao);
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MUZ_AO = block_matrix(nao,nao);
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for(i=0; i < nao; i++)
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for(j=0; j < nao; j++) {
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MUX_AO[i][j] = mu_x_ints[INDEX(i,j)];
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MUY_AO[i][j] = mu_y_ints[INDEX(i,j)];
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MUZ_AO[i][j] = mu_z_ints[INDEX(i,j)];
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/* fprintf(outfile, "MUX_AOs\n"); */
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/* print_mat(MUX_AO, nao, nao, outfile); */
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/* fprintf(outfile, "MUY_AOs\n"); */
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/* print_mat(MUY_AO, nao, nao, outfile); */
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/* fprintf(outfile, "MUZ_AOs\n"); */
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/* print_mat(MUZ_AO, nao, nao, outfile); */
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MUX_MO = block_matrix(nso,nso);
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MUY_MO = block_matrix(nso,nso);
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MUZ_MO = block_matrix(nso,nso);
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/*** Transform the AO dipole integrals to the SO basis ***/
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X = block_matrix(nso,nao); /* just a temporary matrix */
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C_DGEMM('n','n',nso,nao,nao,1,&(usotao[0][0]),nao,&(MUX_AO[0][0]),nao,
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C_DGEMM('n','t',nso,nso,nao,1,&(X[0][0]),nao,&(usotao[0][0]),nao,
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0,&(MUX_MO[0][0]),nso);
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C_DGEMM('n','n',nso,nao,nao,1,&(usotao[0][0]),nao,&(MUY_AO[0][0]),nao,
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C_DGEMM('n','t',nso,nso,nao,1,&(X[0][0]),nao,&(usotao[0][0]),nao,
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0,&(MUY_MO[0][0]),nso);
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C_DGEMM('n','n',nso,nao,nao,1,&(usotao[0][0]),nao,&(MUZ_AO[0][0]),nao,
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C_DGEMM('n','t',nso,nso,nao,1,&(X[0][0]),nao,&(usotao[0][0]),nao,
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0,&(MUZ_MO[0][0]),nso);
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free(mu_x_ints); free(mu_y_ints); free(mu_z_ints);
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/*** Transform the SO dipole integrals to the MO basis ***/
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X = block_matrix(nmo,nmo); /* just a temporary matrix */
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if((params.ref == 0) || (params.ref == 1)) {
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C_DGEMM('t','n',nmo,nmo,nmo,1,&(scf_qt[0][0]),nmo,&(MUX_MO[0][0]),nmo,
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C_DGEMM('n','n',nmo,nmo,nmo,1,&(X[0][0]),nmo,&(scf_qt[0][0]),nmo,
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0,&(MUX_MO[0][0]),nmo);
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C_DGEMM('t','n',nmo,nmo,nmo,1,&(scf_qt[0][0]),nmo,&(MUY_MO[0][0]),nmo,
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C_DGEMM('n','n',nmo,nmo,nmo,1,&(X[0][0]),nmo,&(scf_qt[0][0]),nmo,
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0,&(MUY_MO[0][0]),nmo);
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C_DGEMM('t','n',nmo,nmo,nmo,1,&(scf_qt[0][0]),nmo,&(MUZ_MO[0][0]),nmo,
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C_DGEMM('n','n',nmo,nmo,nmo,1,&(X[0][0]),nmo,&(scf_qt[0][0]),nmo,
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0,&(MUZ_MO[0][0]),nmo);
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else if((params.ref == 2)) {
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MUX_MO_A = block_matrix(nso,nso);
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MUY_MO_A = block_matrix(nso,nso);
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MUZ_MO_A = block_matrix(nso,nso);
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MUX_MO_B = block_matrix(nso,nso);
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MUY_MO_B = block_matrix(nso,nso);
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MUZ_MO_B = block_matrix(nso,nso);
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C_DGEMM('t','n',nmo,nmo,nmo,1,&(scf_qt_A[0][0]),nmo,&(MUX_MO[0][0]),nmo,
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C_DGEMM('n','n',nmo,nmo,nmo,1,&(X[0][0]),nmo,&(scf_qt_A[0][0]),nmo,
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0,&(MUX_MO_A[0][0]),nmo);
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C_DGEMM('t','n',nmo,nmo,nmo,1,&(scf_qt_B[0][0]),nmo,&(MUX_MO[0][0]),nmo,
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C_DGEMM('n','n',nmo,nmo,nmo,1,&(X[0][0]),nmo,&(scf_qt_B[0][0]),nmo,
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0,&(MUX_MO_B[0][0]),nmo);
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C_DGEMM('t','n',nmo,nmo,nmo,1,&(scf_qt_A[0][0]),nmo,&(MUY_MO[0][0]),nmo,
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C_DGEMM('n','n',nmo,nmo,nmo,1,&(X[0][0]),nmo,&(scf_qt_A[0][0]),nmo,
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0,&(MUY_MO_A[0][0]),nmo);
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C_DGEMM('t','n',nmo,nmo,nmo,1,&(scf_qt_B[0][0]),nmo,&(MUY_MO[0][0]),nmo,
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C_DGEMM('n','n',nmo,nmo,nmo,1,&(X[0][0]),nmo,&(scf_qt_B[0][0]),nmo,
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0,&(MUY_MO_B[0][0]),nmo);
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C_DGEMM('t','n',nmo,nmo,nmo,1,&(scf_qt_A[0][0]),nmo,&(MUZ_MO[0][0]),nmo,
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C_DGEMM('n','n',nmo,nmo,nmo,1,&(X[0][0]),nmo,&(scf_qt_A[0][0]),nmo,
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0,&(MUZ_MO_A[0][0]),nmo);
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C_DGEMM('t','n',nmo,nmo,nmo,1,&(scf_qt_B[0][0]),nmo,&(MUZ_MO[0][0]),nmo,
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C_DGEMM('n','n',nmo,nmo,nmo,1,&(X[0][0]),nmo,&(scf_qt_B[0][0]),nmo,
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0,&(MUZ_MO_B[0][0]),nmo);
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free_block(scf_qt_A);
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free_block(scf_qt_B);
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/* fprintf(outfile, "MUX_MOs\n"); */
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/* print_mat(MUX_MO, nmo, nmo, outfile); */
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/* fprintf(outfile, "MUY_MOs\n"); */
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/* print_mat(MUY_MO, nmo, nmo, outfile); */
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/* fprintf(outfile, "MUZ_MOs\n"); */
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/* print_mat(MUZ_MO, nmo, nmo, outfile); */
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fprintf(outfile,"\n\tOscillator Strength for %d%3s\n",S->root+1,
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moinfo.labels[S->irrep]);
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fprintf(outfile,"\t X \t Y \t Z\n");
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if((params.ref == 0) || (params.ref == 1)) {
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for(i=0; i < nmo; i++)
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for(j=0; j < nmo; j++) {
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lt_x += MUX_MO[i][j] * moinfo.ltd[i][j];
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lt_y += MUY_MO[i][j] * moinfo.ltd[i][j];
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lt_z += MUZ_MO[i][j] * moinfo.ltd[i][j];
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for(i=0; i < nmo; i++)
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for(j=0; j < nmo; j++) {
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rt_x += MUX_MO[i][j] * moinfo.rtd[i][j];
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rt_y += MUY_MO[i][j] * moinfo.rtd[i][j];
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rt_z += MUZ_MO[i][j] * moinfo.rtd[i][j];
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else if(params.ref == 2) {
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for(i=0; i < nmo; i++)
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for(j=0; j < nmo; j++) {
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lt_x += MUX_MO_A[i][j] * moinfo.ltd_a[i][j];
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lt_y += MUY_MO_A[i][j] * moinfo.ltd_a[i][j];
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lt_z += MUZ_MO_A[i][j] * moinfo.ltd_a[i][j];
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for(i=0; i < nmo; i++)
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for(j=0; j < nmo; j++) {
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rt_x += MUX_MO_A[i][j] * moinfo.rtd_a[i][j];
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rt_y += MUY_MO_A[i][j] * moinfo.rtd_a[i][j];
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rt_z += MUZ_MO_A[i][j] * moinfo.rtd_a[i][j];
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for(i=0; i < nmo; i++)
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for(j=0; j < nmo; j++) {
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lt_x += MUX_MO_B[i][j] * moinfo.ltd_b[i][j];
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lt_y += MUY_MO_B[i][j] * moinfo.ltd_b[i][j];
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lt_z += MUZ_MO_B[i][j] * moinfo.ltd_b[i][j];
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for(i=0; i < nmo; i++)
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for(j=0; j < nmo; j++) {
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rt_x += MUX_MO_B[i][j] * moinfo.rtd_b[i][j];
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rt_y += MUY_MO_B[i][j] * moinfo.rtd_b[i][j];
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rt_z += MUZ_MO_B[i][j] * moinfo.rtd_b[i][j];
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f_x = (2*S->cceom_energy*ds_x)/3;
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f_y = (2*S->cceom_energy*ds_y)/3;
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f_z = (2*S->cceom_energy*ds_z)/3;
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fprintf(outfile,"\t<0|mu_e|n> %11.8lf \t %11.8lf \t %11.8lf\n",
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fprintf(outfile,"\t<n|mu_e|0> %11.8lf \t %11.8lf \t %11.8lf\n",
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fprintf(outfile,"\tDipole Strength %11.8lf \n",ds_x+ds_y+ds_z);
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fprintf(outfile,"\tOscillator Strength %11.8lf \n",f_x+f_y+f_z);
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if((params.ref == 0) || (params.ref == 1)) {
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else if(params.ref == 2) {
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free_block(MUX_MO_A);
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free_block(MUY_MO_A);
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free_block(MUZ_MO_A);
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free_block(MUX_MO_B);
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free_block(MUY_MO_B);
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free_block(MUZ_MO_B);