chem Directory Reference

Directory dependency graph for chem:

Files
	AC.cc
	AC.h
	atomutil.cc
	implementation of utility functions for atom
	atomutil.h
	Declaration of utility class and functions for atom.
	basis.h
	benchmark_exchange_operator.cc
	BSHApply.h
	CalculationParameters.h
	CC2.cc
	CC2.h
	ccpairfunction.cc
	ccpairfunction.h
	CCParameters.h
	CCPotentials.cc
	CCPotentials.h
	CCStructures.cc
	CCStructures.h
	corepotential.cc
	Simple management of core potential and orbital information.
	corepotential.h
	Declaration of core potential related class.
	correlationfactor.cc
	correlationfactor.h
	diamagneticpotentialfactor.cc
	diamagneticpotentialfactor.h
	distpm.cc
	distpm.h
	electronic_correlation_factor.h
	ESInterface.h
	exchangeoperator.cc
	exchangeoperator.h
	gaussian.cc
	gaussian.h
	gth_pseudopotential.cc
	GTH pseudopotential functionality.
	gth_pseudopotential.h
	GuessFactory.cc
	GuessFactory.h
	InputWriter.cpp
	IntegratorXX.h
	lda.cc
	localizer.cc
	localizer.h
	lowrankfunction.h
	masks_and_boxes.h
	molecular_functors.h
	molecular_optimizer.h
	optimize the geometrical structure of a molecule
	molecularbasis.cc
	molecularbasis.h
	MolecularOrbitals.cc
	MolecularOrbitals.h
	molecule.cc
	molecule.h
	molopt.h
	mp2.cc
	mp2.h
	Solves molecular MP2 equations.
	mp3.cc
	mp3.h
	nemo.cc
	nemo.h
	NWChem.cc
	NWChem.h
	oep.cc
	oep.h
	pcm.cc
	pcm.h
	plotxc.cc
	PNO.cpp
	PNO.h
	PNOF12Potentials.cpp
	PNOF12Potentials.h
	PNOGuessFunctions.cpp
	PNOGuessFunctions.h
	PNOParameters.cpp
	PNOParameters.h
	PNOStructures.cpp
	PNOStructures.h
	PNOTensors.h
	pointgroupoperator.h
	implements point group operations
	pointgroupsymmetry.cc
	implements point group operations
	pointgroupsymmetry.h
	polynomial.cc
	polynomial.h
	potentialmanager.cc
	potentialmanager.h
	Declaration of molecule-related classes and functions.
	projector.h
	QCCalculationParametersBase.h
	QCPropertyInterface.h
	Restart.h
	the header of a restartdata archive, in one place
	RestartPlan.h
	decide once, per geometry, where the initial orbitals come from
	Results.h
	SAP.cc
	SAP.h
	SCF.cc
	Molecular HF and DFT code.
	SCF.h
	SCFOperators.cc
	Operators for the molecular HF and DFT code.
	SCFOperators.h
	Operators for the molecular HF and DFT code.
	SCFProtocol.h
	solution protocol for SCF calculations
	TDHF.cc
	TDHF.h
	test_BSHApply.cc
	test_ccpairfunction.cc
	test_dft.cc
	test_exchange_asymmetric.cc
	tests the exchange operator with bra, ket and vf all distinct
	test_exchange_batch_cache.cc
	tests the exchange operator's batch record keys and its bounded batch cache
	test_exchange_owner_assign.cc
	tests the pure batch-splitting and owner-assignment helpers of the exchange operator
	test_exchangeoperator.cc
	test_IntegratorXX.cc
	test_localizer.cc
	test_low_rank_function.cc
	test_masks_and_boxes.cc
	test_MolecularOrbitals.cc
	test_pointgroupsymmetry.cc
	test_projector.cc
	test_qc.cc
	test_restart.cc
	the restart decision table, checked line by line
	test_SCFOperators.cc
	testlda.cc
	testxc.cc
	vibanal.cc
	vibanal.h
	write_test_input.h
	xcfunctional.h
	xcfunctional_ldaonly.cc
	xcfunctional_libxc.cc
	zcis.cc
	zcis.h
	znemo.cc
	znemo.h