HessianJob Class Reference

#include <HessianJob.h>

Inheritance diagram for HessianJob:

Public Member Functions
	HessianJob (std::unique_ptr< Parameters > parameters)
	~HessianJob (void)=default
std::vector< std::string >	run (void)
	Virtual run; used solely for dynamic dispatch.
Public Member Functions inherited from eonc::Job
	Job (std::unique_ptr< Parameters > parameters)
	Job (std::shared_ptr< Potential > potPassed, const Parameters &parameters)
virtual	~Job ()=default
JobType	getType ()

Additional Inherited Members
Protected Attributes inherited from eonc::Job
JobType	jtype
Parameters	params
std::shared_ptr< Potential >	pot

Detailed Description

Definition at line 18 of file HessianJob.h.

Constructor & Destructor Documentation

HessianJob()

eonc::HessianJob::HessianJob ( std::unique_ptr< Parameters > parameters )

inline

Definition at line 20 of file HessianJob.h.

      : Job(std::move(parameters)) {}

~HessianJob()

eonc::HessianJob::~HessianJob ( void )

default

Member Function Documentation

run()

std::vector< std::string > HessianJob::run ( void )

virtual

Virtual run; used solely for dynamic dispatch.

Implements eonc::Job.

Definition at line 28 of file HessianJob.cpp.

                                         {
  std::string matter_in("pos.con");
 
  std::vector<std::string> returnFiles;
 
  auto matter = std::make_unique<Matter>(pot, params);
 
  if (!eonc::io::io_ok(matter->con2matter(matter_in))) {
    EONC_LOG_CRITICAL("Failed to load {}", matter_in);
    throw std::runtime_error("failed to load " + matter_in);
  }
 
  Hessian hessian(params, matter.get());
 
  // [Hessian] phva_atoms = PHVA mobile/active set (displaced in FD). free/fixed
  // is the optimizer mask; resolveMobileAtoms intersects the list with free.
  const VectorXi mobile =
      eonc::resolveMobileAtoms(matter.get(), params.hessian_options.phva_atoms);
  const bool no_mobile = mobile.size() == 0;
  if (!no_mobile) {
    hessian.getFreqs(matter.get(), mobile);
  }
 
  std::string results_file("results.dat");
  returnFiles.push_back(results_file);
 
  std::ofstream out(results_file, std::ios::binary);
  if (out) {
    const auto status =
        no_mobile ? RunStatus::FAIL_MAX_ITERATIONS : RunStatus::GOOD;
    out << std::format("{} termination_reason\n", static_cast<int>(status));
    out << std::format("{} termination_reason_text\n",
                       magic_enum::enum_name<RunStatus>(status));
    out << "hessian job_type\n";
    out << std::format("{} force_calls\n",
                       PotRegistry::get().total_force_calls());
    out << std::format("{} total_force_calls\n",
                       PotRegistry::get().total_force_calls());
  }
  if (std::filesystem::exists("hessian.dat")) {
    returnFiles.push_back("hessian.dat");
  }
 
  return returnFiles;
}

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The documentation for this class was generated from the following files:

• /home/runner/work/eOn/eOn/include/eon/HessianJob.h
• /home/runner/work/eOn/eOn/client/HessianJob.cpp