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/* * returns values of mos at a grid point, RAK, Nov. 2002
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** hacked from cusp: delta() ** TDC, June 2001
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#include <libipv1/ip_lib.h>
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#include <libciomr/libciomr.h>
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#include <libchkpt/chkpt.h>
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void compute_phi(double *phi, double x, double y, double z);
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void compute_mos(double *movals, double x, double y, double z,
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double **scf, double **u)
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double *phi_ao, *phi_so, *phi_mo, tval;
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phi_ao = init_array(nao); /* AO function values */
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phi_so = init_array(nmo); /* SO function values */
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phi_mo = init_array(nmo); /* MO function values */
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compute_phi(phi_ao, x, y, z);
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/* Transform the basis function values to the MO basis */
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C_DGEMV('n', nmo, nao, 1.0, &(u[0][0]), nao, &(phi_ao[0]), 1,
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0.0, &(phi_so[0]), 1);
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C_DGEMV('t', nmo, nmo, 1.0, &(scf[0][0]), nmo, &(phi_so[0]), 1,
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0.0, &(phi_mo[0]), 1);
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for (i=0; i<cube.nmo_to_plot; ++i)
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movals[i] = phi_mo[ cube.mos_to_plot[i] ];