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removed print. #41
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@ -1209,61 +1209,6 @@ double mo_vgl[5][elec_num][chbrclf_mo_num];
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rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
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rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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// Test overlap of MO
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//double point_x[10];
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//double point_y[10];
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//double point_z[10];
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//int32_t npoints=10;
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//// obtain points
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//double dr = 20./(npoints-1);
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//double dr3 = dr*dr*dr;
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//
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//for (int i=0;i<npoints;++i) {
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// point_x[i] = -10. + dr*i;
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// point_y[i] = -10. + dr*i;
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// point_z[i] = -10. + dr*i;
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//}
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//
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//double ovlmo1 = 0.0;
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//// Calculate overlap
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//for (int i=0;i<npoints;++i) {
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// fflush(stdout);
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// for (int j=0;j<npoints;++j) {
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// printf(" .. ");
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// for (int k=0;k<npoints;++k) {
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// printf(" . ");
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// // Set point
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// elec_coord[0] = point_x[i];
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// elec_coord[1] = point_y[j];
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// elec_coord[2] = point_z[k];
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// rc = qmckl_set_electron_coord (context, 'N', elec_coord);
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// assert(rc == QMCKL_SUCCESS);
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//
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// // Calculate value of MO (1st electron)
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// double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num];
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// rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
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// assert (rc == QMCKL_SUCCESS);
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// ovlmo1 += mo_vgl[0][0][0][0]*mo_vgl[0][0][0][0]*dr3;
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// }
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// }
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//}
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//printf("OVL MO1 = %10.15f\n",ovlmo1);
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printf("\n");
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printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]);
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printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]);
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printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]);
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printf("\n");
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}
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}
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#+end_src
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#+end_src
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