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Provided function to check for MO basis. #32
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@ -180,6 +180,19 @@ int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context) {
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return ctx->mo_basis.mo_num;
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return ctx->mo_basis.mo_num;
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}
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}
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bool qmckl_mo_basis_provided(const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return false;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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return ctx->mo_basis.provided;
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}
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#+end_src
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#+end_src
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** Initialization functions
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** Initialization functions
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@ -768,7 +781,7 @@ for (int i=0; i<min_num; ++i) {
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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[0][0]));
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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assert(qmckl_ao_basis_provided(context));
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assert(qmckl_mo_basis_provided(context));
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//double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num];
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//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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