Autogenerated protonic basis

src/contrib/hneoci.cpp

@@ -106,7 +106,34 @@ int main_guarded(int argc, char **argv) {
  BasisSetLibrary baslib;
  baslib.load_basis(settings.get_string("Basis"));
  BasisSetLibrary pbaslib;
- pbaslib.load_basis(settings.get_string("ProtonBasis"));
+ if(settings.get_string("ProtonBasis").size())
+ pbaslib.load_basis(settings.get_string("ProtonBasis"));
+ else {
+ // Automatic basis. Get element
+ ElementBasisSet orbbas(baslib.get_element("H"));
+ orbbas.decontract();
+
+ // New basis
+ ElementBasisSet pbas("H", 0);
+ // Loop over angular momentum
+ for(int am=0;am<=orbbas.get_max_am();am++) {
+ arma::vec exps;
+ arma::mat coeffs;
+ orbbas.get_primitives(exps,coeffs,am);
+
+ // Scale exponents
+ exps *= sqrt(proton_mass);
+
+ for(auto expn: exps) {
+ FunctionShell fn(am);
+ fn.add_exponent(1.0,expn);
+ pbas.add_function(fn);
+ }
+ }
+ pbaslib.add_element(pbas);
+
+ printf("Autogenerated protonic basis by scaling exponents by %e\n",sqrt(proton_mass));
+ }
 
  std::vector<atom_t> atoms(1);
  atoms[0].el="H";