The start of the new executable

src/apps/molresponse/ResponseExceptions.hpp

@@ -34,4 +34,11 @@ class Response_Convergence_Error : public MadException {
  __LINE__, __FUNCTION__, __FILE__) {}
 };
 
+class Quad_Response_Error : public MadException {
+public:
+ explicit Quad_Response_Error()
+ : MadException("Previous frequency response calculation did not converge ", nullptr, 25,
+ __LINE__, __FUNCTION__, __FILE__) {}
+};
+
 #endif// MADNESS_RESPONSEEXCEPTIONS_HPP

src/apps/molresponse/testing/mad-quadratic.cpp

@@ -0,0 +1,79 @@
+//
+// Created by adrianhurtado on 1/1/22.
+//
+#include "ResponseExceptions.hpp"
+#include "madness/tensor/tensor_json.hpp"
+#include "madness/world/worldmem.h"
+#include "response_functions.h"
+#include "runners.hpp"
+
+#if defined(HAVE_SYS_TYPES_H) && defined(HAVE_SYS_STAT_H) && defined(HAVE_UNISTD_H)
+
+#include <sys/stat.h>
+#include <unistd.h>
+
+static inline int file_exists(const char *input_name) {
+ struct stat buffer {};
+ size_t rc = stat(input_name, &buffer);
+ return (rc == 0);
+}
+
+#endif
+
+using path = std::filesystem::path;
+
+using namespace madness;
+
+
+auto main(int argc, char *argv[]) -> int {
+
+ madness::initialize(argc, argv);
+
+ {
+ World world(SafeMPI::COMM_WORLD);
+ startup(world, argc, argv, true);
+
+ try {
+ sleep(5);
+ std::cout.precision(6);
+ if (argc != 5) {
+ std::cout << "Wrong number of inputs" << std::endl;
+ return 1;
+ }
+ const std::string molecule_name{argv[1]};
+ const std::string xc{argv[2]};
+ const std::string op{argv[3]};
+ const std::string precision{argv[4]};
+
+
+ auto schema = runSchema(world, xc);
+ auto m_schema = moldftSchema(world, molecule_name, xc, schema);
+ auto f_schema = frequencySchema(world, schema, m_schema, op);
+
+
+ runQuadraticResponse(world, f_schema, precision);
+ world.gop.fence();
+ } catch (const SafeMPI::Exception &e) {
+ print(e.what());
+ error("caught an MPI exception");
+ } catch (const madness::MadnessException &e) {
+ print(e);
+ error("caught a MADNESS exception");
+ } catch (const madness::TensorException &e) {
+ print(e.what());
+ error("caught a Tensor exception");
+ } catch (const nlohmann::detail::exception &e) {
+ print(e.what());
+ error("Caught JSON exception");
+ } catch (const std::filesystem::filesystem_error &ex) {
+ std::cerr << ex.what() << "\n";
+ } catch (const std::exception &e) {
+ print(e.what());
+ error("caught an STL exception");
+ } catch (...) { error("caught unhandled exception"); }
+ // Nearly all memory will be freed at this point
+ print_stats(world);
+ }
+ finalize();
+ return 0;
+}