madness/chem/write_test_input.h

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//
// Created by Florian Bischoff on 5/27/21.
//
 
#ifndef MADNESS_WRITE_TEST_INPUT_H
#define MADNESS_WRITE_TEST_INPUT_H
 
#include<madness/chem/CalculationParameters.h>
 
namespace madness {
 
/// will write a test input and remove it from disk upon destruction
struct write_test_input {
 
    double eprec = 1.e-3; // was 1e-4 ... trying to make test faster
 
    std::string filename_;
    bool keepfile=false;
 
    write_test_input() : filename_("testinput") {}
 
    write_test_input(const CalculationParameters& param, const std::string& mol = "lih") : filename_("test_mo_input") {
        std::ofstream of(filename_);
        write_to_test_input("dft", &param, of);
        write_molecule_to_test_input(mol, of);
        of.close();
    }
 
    ~write_test_input() {
        if (not keepfile) std::remove(filename_.c_str());
    }
 
    std::string filename() const { return filename_; }
 
    static std::ostream&
    write_to_test_input(const std::string groupname, const QCCalculationParametersBase *param, std::ostream& of) {
        of << groupname << endl;
        of << param->print_to_string(true);
        of << "end\n";
        return of;
    }
 
    static std::ostream& write_molecule_to_test_input(std::string mol, std::ostream& of) {
        if (mol == "lih") {
            of << "geometry\n";
            of << "no_orient true\n";
            of << "Li 0.0    0.0 0.0\n";
            of << "H  1.4375 0.0 0.0\n";
            of << "end\n";
        } else if (mol == "hf") {
            //double eprec=1.e-5; // trying to make test faster
            of << "geometry\n";
            of << "no_orient true\n";
            of << "F  0.1    0.0 0.2\n";
            of << "H  1.4375 0.0 0.0\n";
            of << "end\n";
        }
        return of;
    }
 
};
 
} // namespace madness
 
 
#endif //MADNESS_WRITE_TEST_INPUT_H