eonc::TestJob Class Reference

#include <TestJob.h>

Inheritance diagram for eonc::TestJob:

Public Member Functions
	TestJob (std::unique_ptr< Parameters > params)
	~TestJob (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 ()

Private Member Functions
void	checkFullSearch (void)
void	checkPotentials (void)
double	getEnergyDiff (std::string potTag, double refEnergy)
double	getForceDiff (std::string potTag, double refForce)

Private Attributes
double	tolerance {0.0}

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

Detailed Description

Definition at line 20 of file TestJob.h.

Constructor & Destructor Documentation

TestJob()

eonc::TestJob::TestJob ( std::unique_ptr< Parameters > params )

inline

Definition at line 22 of file TestJob.h.

      : Job(std::move(params)),
        tolerance{0.01} {}

~TestJob()

eonc::TestJob::~TestJob ( void )

default

Member Function Documentation

checkFullSearch()

void TestJob::checkFullSearch ( void )

private

Definition at line 29 of file TestJob.cpp.

                              {
  printf("\n---Beginning tests of saddle point search---\n");
  printf("Checks the potential energies of located configurations.\n");
  printf("Reported as OK if within a tolerance of: %f\n", tolerance);
 
  //    long status;
  bool ok = 1;
  double diffM1, diffM2, diffSP;
 
  string reactantFilename("reactant_test.con");
  string displacementFilename("displacement_test.con");
  string modeFilename("mode_test.dat");
 
  params.potential_options.potential = "emt";
 
  auto initial = std::make_unique<Matter>(pot, params);
  //    displacement = std::make_unique<Matter>(pot, params);
  auto saddle = std::make_unique<Matter>(pot, params);
  auto min1 = std::make_unique<Matter>(pot, params);
  auto min2 = std::make_unique<Matter>(pot, params);
  auto matterTemp = std::make_unique<Matter>(pot, params);
 
  if (!eonc::io::io_ok(saddle->con2matter(displacementFilename))) {
    throw std::runtime_error("failed to load " + displacementFilename);
  }
  if (!eonc::io::io_ok(initial->con2matter(reactantFilename))) {
    throw std::runtime_error("failed to load " + reactantFilename);
  }
  *min1 = *min2 = *initial;
 
  printf("\n---Output for saddle point search start---\n");
  //    saddleSearch = new SaddleSearch();
  //    saddleSearch->initialize(initial, saddle, params);
  //    saddleSearch->loadMode(mode_passed);
  //    status = saddleSearch->locate();
  printf("---Output for saddle point search end---\n\n");
 
  printf("---Output relax from saddle point search start---\n");
  // relax from the saddle point located
 
  //    AtomMatrix posSaddle = saddleSearch->getSaddlePositions();
  AtomMatrix displacedPos;
 
  *min1 = *saddle;
  // XXX: the distance displaced from the saddle should be a parameter
  //    displacedPos = posSaddle - saddleSearch->getEigenMode() * 0.2;
  min1->setPositions(displacedPos);
  //   ConjugateGradients cgMin1(min1, params);
  //  cgMin1.fullRelax();
  //  fCallsMin += cgMin1.totalForceCalls;
 
  *min2 = *saddle;
  //    displacedPos = posSaddle + saddleSearch->getEigenMode() * 0.2;
  //    min2->setPositions(displacedPos);
  //    ConjugateGradients cgMin2(min2, params);
  //    cgMin2.fullRelax();
  //  fCallsMin += cgMin2.totalForceCalls;
 
  // If min2 corresponds to initial state swap min1 && min2
  if (!initial->compare(min1) && initial->compare(min2)) {
    *matterTemp = *min1;
    *min1 = *min2;
    *min2 = *matterTemp;
  }
  printf("---Output relax from saddle point search end---\n");
 
  // checking the energies of the obtained configurations
  diffM1 = std::abs(min1->getPotentialEnergy() - 45.737426);
  diffM2 = std::abs(min2->getPotentialEnergy() - 45.737433);
  diffSP = std::abs(saddle->getPotentialEnergy() - 46.284511);
 
  if ((diffM1 < tolerance) and (diffM2 < tolerance) and (diffSP < tolerance)) {
    ok *= 1;
    printf("OK: Saddle search structural energies\n");
  } else {
    if (tolerance < diffSP) {
      ok *= 0;
      printf("WARNING: Saddle point not within energy tolerance: %f\n", diffSP);
    }
    if (tolerance < diffM2) {
      ok *= 0;
      printf("WARNING: Minimum 2 not within energy tolerance: %f\n", diffM2);
    }
    if (tolerance < diffM1) {
      ok *= 0;
      printf("WARNING: Minimum 1 not within energy tolerance: %f\n", diffM2);
    }
  }
 
  // checking the structures of the obtained configurations
  diffM1 = std::abs((min1->getPositions()).row(384).norm() - 19.123375);
  diffM2 = std::abs((min2->getPositions()).row(384).norm() - 19.527995);
  diffSP = std::abs((saddle->getPositions()).row(384).norm() - 19.026709);
 
  if ((diffM1 < tolerance) and (diffM2 < tolerance) and (diffSP < tolerance)) {
    ok *= 1;
    printf("OK: Saddle search, adatom positions\n");
  } else {
    if (tolerance < diffSP) {
      ok *= 0;
      printf(
          "WARNING: Saddle point, adatom not within position tolerance: %f\n",
          diffSP);
    }
    if (tolerance < diffM2) {
      ok *= 0;
      printf("WARNING: Minimum 2, adatom not within position tolerance: %f\n",
             diffM2);
    }
    if (tolerance < diffM1) {
      ok *= 0;
      printf("WARNING: Minimum 1, adatom not within position tolerance: %f\n",
             diffM1);
    }
  }
 
  if (ok) {
    printf("Saddle search tests all good\n");
  } else {
    printf("Saddle search tests there were WARNINGS\n");
  }
  printf("SP done\n");
 
  // unique_ptrs clean up automatically
  return;
}

checkPotentials()

void TestJob::checkPotentials ( void )

private

Definition at line 155 of file TestJob.cpp.

                                  {
  double energyDiff;
  double forceDiff;
 
  printf("\n---Beginning tests of potentials---\n");
  printf("Checks the potential energy and the max force.\n");
  printf("Reported as OK if within a tolerance of: %f\n\n", tolerance);
 
  energyDiff = getEnergyDiff(Potential::POT_LJ, -1475.984331);
  if (std::abs(energyDiff) > tolerance) {
    printf("WARNING: LJ energy difference: %f\n", energyDiff);
  } else {
    forceDiff = getForceDiff(Potential::POT_LJ, 2.007213);
    if (std::abs(forceDiff) > tolerance) {
      printf("WARNING: LJ force difference: %f\n", forceDiff);
    } else {
      printf("OK: LJ\n");
    }
  }
 
  energyDiff = getEnergyDiff(Potential::POT_EMT, 46.086312);
  if (std::abs(energyDiff) > tolerance) {
    printf("WARNING: EMT energy difference: %f\n", energyDiff);
  } else {
    forceDiff = getForceDiff(Potential::POT_EMT, 0.357493);
    if (std::abs(forceDiff) > tolerance) {
      printf("WARNING: EMT force difference: %f\n", forceDiff);
    } else {
      printf("OK: EMT\n");
    }
  }
 
  energyDiff = getEnergyDiff(Potential::POT_EDIP, -1033.250950);
  if (std::abs(energyDiff) > tolerance) {
    printf("WARNING: EDIP energy difference: %f\n", energyDiff);
  } else {
    forceDiff = getForceDiff(Potential::POT_EDIP, 7.080115);
    if (std::abs(forceDiff) > tolerance) {
      printf("WARNING: EDIP force difference: %f\n", forceDiff);
    } else {
      printf("OK: EDIP\n");
    }
  }
 
  energyDiff = getEnergyDiff(Potential::POT_TERSOFF_SI, -1035.809985);
  if (std::abs(energyDiff) > tolerance) {
    printf("WARNING: Tersoff energy difference: %f\n", energyDiff);
  } else {
    forceDiff = getForceDiff(Potential::POT_TERSOFF_SI, 11.145002);
    if (std::abs(forceDiff) > tolerance) {
      printf("WARNING: Tersoff force difference: %f\n", forceDiff);
    } else {
      printf("OK: Tersoff\n");
    }
  }
 
  energyDiff = getEnergyDiff(Potential::POT_SW_SI, -1449.795645);
  if (std::abs(energyDiff) > tolerance) {
    printf("WARNING: SW energy difference: %f\n", energyDiff);
  } else {
    forceDiff = getForceDiff(Potential::POT_SW_SI, 2.530904);
    if (std::abs(forceDiff) > tolerance) {
      printf("WARNING: SW force difference: %f\n", forceDiff);
    } else {
      printf("OK: SW\n");
    }
  }
 
  energyDiff = getEnergyDiff(Potential::POT_LENOSKY_SI, -1410.679106);
  if (std::abs(energyDiff) > tolerance) {
    printf("Lenosky energy difference: %f\n", energyDiff);
  } else {
    forceDiff = getForceDiff(Potential::POT_LENOSKY_SI, 2.320168);
    if (std::abs(forceDiff) > tolerance) {
      printf("Lenosky force difference: %f\n", forceDiff);
    } else {
      printf("OK: Lenosky\n");
    }
  }
 
  energyDiff = getEnergyDiff(Potential::POT_EAM_AL, -1206.825825);
  if (std::abs(energyDiff) > tolerance) {
    printf("WARNING: Aluminum energy difference: %f\n", energyDiff);
  } else {
    forceDiff = getForceDiff(Potential::POT_EAM_AL, 0.000246);
    if (std::abs(forceDiff) > tolerance) {
      printf("WARNING: Aluminum force difference: %f\n", forceDiff);
    } else {
      printf("OK: Aluminum\n");
    }
  }
 
  energyDiff = getEnergyDiff(Potential::POT_QSC, -1232.806318);
  if (std::abs(energyDiff) > tolerance) {
    printf("WARNING: QSC energy difference: %f\n", energyDiff);
  } else {
    forceDiff = getForceDiff(Potential::POT_QSC, 0.673444);
    if (std::abs(forceDiff) > tolerance) {
      printf("WARNING: QSC force difference: %f\n", forceDiff);
    } else {
      printf("OK: QSC\n");
    }
  }
 
  energyDiff = getEnergyDiff(Potential::POT_TIP4P, 4063.865115);
  if (std::abs(energyDiff) > tolerance) {
    printf("WARNING: TIP4P energy difference: %f\n", energyDiff);
  } else {
    forceDiff = getForceDiff(Potential::POT_TIP4P, 73.655248);
    if (std::abs(forceDiff) > tolerance) {
      printf("WARNING: TIP4P force difference: %f\n", forceDiff);
    } else {
      printf("OK: TIP4P\n");
    }
  }
}

getEnergyDiff()

double TestJob::getEnergyDiff ( std::string potTag, double refEnergy )

private

Definition at line 272 of file TestJob.cpp.

                                                          {
  string posFilename("pos_test.con");
  params.potential_options.potential = pot;
  auto pos = std::make_unique<Matter>(pot, params);
  if (!eonc::io::io_ok(pos->con2matter(posFilename))) {
    throw std::runtime_error("failed to load " + posFilename);
  }
  return pos->getPotentialEnergy() - refEnergy;
}

getForceDiff()

double TestJob::getForceDiff ( std::string potTag, double refForce )

private

Definition at line 282 of file TestJob.cpp.

                                                        {
  std::string posFilename("pos_test.con");
  params.potential_options.potential = pot;
  auto pos = std::make_unique<Matter>(pot, params);
  if (!eonc::io::io_ok(pos->con2matter(posFilename))) {
    throw std::runtime_error("failed to load " + posFilename);
  }
  return pos->maxForce() - refForce;
}

run()

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

virtual

Virtual run; used solely for dynamic dispatch.

Implements eonc::Job.

Definition at line 22 of file TestJob.cpp.

                                  {
  checkPotentials();
  checkFullSearch();
  std::vector<std::string> empty;
  return empty;
}

Member Data Documentation

tolerance

double eonc::TestJob::tolerance {0.0}

private

Definition at line 29 of file TestJob.h.

{0.0};

---

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

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