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Added reading actual mo coef for testing. #32
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@ -768,17 +768,17 @@ assert (rc == QMCKL_SUCCESS);
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rc = qmckl_set_mo_basis_type(context, typ);
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rc = qmckl_set_mo_basis_type(context, typ);
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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const int64_t mo_num = chbrclf_ao_num;
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const int64_t mo_num = chbrclf_mo_num;
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rc = qmckl_set_mo_basis_mo_num(context, mo_num);
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rc = qmckl_set_mo_basis_mo_num(context, mo_num);
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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double mo_coefficient[chbrclf_ao_num][mo_num];
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const double * mo_coefficient = &(chbrclf_mo_coef[0]);
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const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num));
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//const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num));
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for (int i=0; i<min_num; ++i) {
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//for (int i=0; i<min_num; ++i) {
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mo_coefficient[i][i] = 1.0;
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// mo_coefficient[i][i] = 1.0;
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}
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//}
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rc = qmckl_set_mo_basis_coefficient(context, &(mo_coefficient[0][0]));
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rc = qmckl_set_mo_basis_coefficient(context, mo_coefficient);
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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assert(qmckl_mo_basis_provided(context));
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assert(qmckl_mo_basis_provided(context));
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@ -787,6 +787,13 @@ double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num];
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rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
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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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assert (rc == QMCKL_SUCCESS);
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//double ovl = 0.0;
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//for (int i=0; i<ao_num; ++i) {
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//for (int i=0; i<mo_num; ++i) {
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// mo_coefficient[i][i] = 1.0;
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//}
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//}
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printf("\n");
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printf("\n");
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printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]);
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printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]);
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printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]);
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printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]);
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