CKNGlobal.h File Reference

Common definition for Solver. More...

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Macros
#define	THROW_END_EXIT(EXCEPTION_NAME)
	< Macro for exception throw than exit program More...
#define	FREE_MEM(pointer)
	Macro for memory allocation and assign null value. More...
#define	ALLOC_WITH_NULL_INIT(pointer, data_type, data_size)
#define	SHOW_SIMPLE_MSG(message)
#define	DO_NOT_CONVERGENCE_CHECKING   999999999
	Convergernece checking option default value. More...
#define	MECHINE_ERROR   0.0000000000000002
	Machine Error 2e-16. More...
#define	GENERAL_TOLERANCE   1e-7
	General tolerance definition. More...
#define	TOLERANE_M_10_9   1e-9
	10^-9 More...
#define	SELECTIVE_GENERAL_TOLERANCE   1e-12
	General tolerance definition for selective reorthogonalization. More...
#define	DO_ORTHGONAL_TOLERANCE   1e-2
#define	ATOM_DEFAULT_INDEX   -1
	Atom index default value that empty atom instance. More...
#define	ORBITALS   10
	At Hamiltonian matrix one atom inserted 10 * 10. More...
#define	DEGENERATED_INDEX   -1
#define	UNITCELL_WRITING_BLOCK_SIZE   8
	When serialize or deserialize how many data block converting. More...
#define	GEO_OUTPUT_FILE_NAME   "GeometricConstructionResult"
	Atom map save file name. More...
#define	CALCULATION_SUCCESS   0
	Return code at main loop, every steps completed. More...
#define	CAN_NOT_ALLOC_RANK   1
	Return code at main loop, there is fail assign unit cell to MPI ranks. More...
#define	CAN_NOT_LOAD_METERIAL_PARAM   2
	Return code at main loop, there is no material param information file. More...
#define	CAN_NOT_LOAD_DIRECTION_INFO   3
	Return code at main loop, there is no direction information for initial configuration file. More...
#define	CAN_NOT_FIND_COMMAND_FILE   4
	Return code at main loop, there is no command file for option. More...
#define	NEED_TO_ADJUST_MPI_CONFIG   5
	Return code at main loop, there is need to adjusting mpi level and mpi node count. More...
#define	PI_VALUE   3.141592653589793238462643383279502884197169399375105820974944592307816406286
	Pi definition. More...
#define	THETA_DEGREE   0
#define	PHI_DEGREE   1
#define	ZB   "zb"
#define	CUBIC   "cubic"
#define	NMAXDOMAIN   10
	For multi material. More...
#define	MAX_NEIGHBOR   10
#define	BOX_SHAPE   1
#define	CYLINDER_SHAPE   2
#define	EXIT_MPI_WAIT   0
	Command for Deflation Lanczos. More...
#define	CHECK_EV_ORTH   1
#define	DO_ORTHGONAL   2
#define	SEND_BACK_EV   3
#define	NOT_SEND_BACK_EV   4
#define	SEND_EV_TO_MASTER   5
#define	CHECK_EV_ORTH_SIMPLE   6
#define	COMMAND_SIZE   4
#define	MATERIAL_COUNT   4

Enumerations
enum	AXIS_DEFINE { _X = 0, _Y, _Z }
enum	MATERIAL_INDEX {   ATOM_NUM_BASE = 0, Si = 1, Ga = 2, As = 4,   GaAs = 6, In = 8, InAs = 12 }

Variables
const unsigned long	ERROR_MALLOC = 9999
	Error code that means error occur during memory allocation. More...
const unsigned long	ERROR_OUT_OF_RANGE = 9998
	Error code that means during access vector or matrix input index out of range. More...
const unsigned long	ERROR_WRONG_ORDER_OPERATION = 9997
	Error code that means during operation between vector & vector, matrix & vector order don't match. More...

Detailed Description

Common definition for Solver.

Date

20/Jun/2014

Author

Kyu Nam Cho(mysto.nosp@m.us@k.nosp@m.orea..nosp@m.ac.k.nosp@m.r), Hoon Ryu(elec1.nosp@m.020@.nosp@m.gmail.nosp@m..com)

Remarks

All source code best view with tab size: 4

Date

20/Jun/2014

Author

Kyu Nam Cho(mysto.nosp@m.us@k.nosp@m.orea..nosp@m.ac.k.nosp@m.r), Hoon Ryu(elec1.nosp@m.020@.nosp@m.gmail.nosp@m..com)

Definition in file CKNGlobal.h.

Macro Definition Documentation

#define ALLOC_WITH_NULL_INIT	(		pointer,
			data_type,
			data_size
	)

Value:

pointer = NULL;\
    pointer = (data_type*)malloc(sizeof(data_type)*data_size);\
    if (NULL == pointer)\
    return bRtn

Definition at line 35 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::InitializeTemporaryArrayAndVector(), and CKNGeometricShape::SetMapInfoSize().

#define ATOM_DEFAULT_INDEX   -1

Atom index default value that empty atom instance.

Definition at line 53 of file CKNGlobal.h.

Referenced by CKNGeometricUnitCell::BuildNeighborInformation(), CKNGeometricAtom::CKNGeometricAtom(), CKNGeometricShape::ConstructMapInfo(), CKNHamiltonianBuilder::FillMatrixFor10Band(), CKNGeometricUnitCell::IsMachedNeighborRule(), CKNMatrixOperation::CKNCSR::PushMatrixConcurrent(), CKNGeometricShape::RefillPeriodicBinding(), and CKNHamiltonianBuilder::ResetPeriodicBinding().

#define BOX_SHAPE   1

Definition at line 88 of file CKNGlobal.h.

Referenced by CKNGeometricShape::InitShape(), CKNGeometricUnitCell::NumberingSubElement(), CKNCommandFileParser::SetOptionParam(), CKNGeometricShape::SetShapeForm(), and CKNGeometricUnitCell::SetSubDomainMaterial().

#define CALCULATION_SUCCESS   0

Return code at main loop, every steps completed.

Definition at line 70 of file CKNGlobal.h.

Referenced by CKNTBMS_Solver::Launching_TBMS_Solver(), and CKNLanczosLaunching::LaunchingLanczos().

#define CAN_NOT_ALLOC_RANK   1

Return code at main loop, there is fail assign unit cell to MPI ranks.

Definition at line 71 of file CKNGlobal.h.

Referenced by CKNTBMS_Solver::Launching_TBMS_Solver().

#define CAN_NOT_FIND_COMMAND_FILE   4

Return code at main loop, there is no command file for option.

Definition at line 74 of file CKNGlobal.h.

Referenced by CKNTBMS_Solver::Launching_TBMS_Solver().

#define CAN_NOT_LOAD_DIRECTION_INFO   3

Return code at main loop, there is no direction information for initial configuration file.

Definition at line 73 of file CKNGlobal.h.

#define CAN_NOT_LOAD_METERIAL_PARAM   2

Return code at main loop, there is no material param information file.

Definition at line 72 of file CKNGlobal.h.

Referenced by CKNTBMS_Solver::Launching_TBMS_Solver().

#define CHECK_EV_ORTH   1

Definition at line 95 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::MergeDegeneratedEigenvalues().

#define CHECK_EV_ORTH_SIMPLE   6

Definition at line 100 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::MergeDegeneratedEigenvalues().

#define COMMAND_SIZE   4

Definition at line 102 of file CKNGlobal.h.

Referenced by CKNMPIManager::ExchangeCommand(), and CKNLanczosMethod::MergeDegeneratedEigenvalues().

#define CUBIC   "cubic"

Definition at line 83 of file CKNGlobal.h.

Referenced by CKNTBMS_Solver::Launching_TBMS_Solver(), and CKNGeometricShape::SetAtomAndNeighborInformation().

#define CYLINDER_SHAPE   2

Definition at line 89 of file CKNGlobal.h.

Referenced by CKNGeometricUnitCell::NumberingSubElement(), CKNCommandFileParser::SetOptionParam(), CKNGeometricShape::SetShapeForm(), and CKNGeometricUnitCell::SetSubDomainMaterial().

#define DEGENERATED_INDEX   -1

Definition at line 56 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::SaveLanczosResult(), and CKNLanczosMethod::ShowLanczosResult().

#define DO_NOT_CONVERGENCE_CHECKING   999999999

Convergernece checking option default value.

Definition at line 46 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::DoEigenValueSolving().

#define DO_ORTHGONAL   2

Definition at line 96 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::MergeDegeneratedEigenvalues().

#define DO_ORTHGONAL_TOLERANCE   1e-2

Definition at line 51 of file CKNGlobal.h.

#define EXIT_MPI_WAIT   0

Command for Deflation Lanczos.

Definition at line 94 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::MergeDegeneratedEigenvalues().

#define FREE_MEM

(

pointer

)

Value:

if (NULL != pointer)\
    {\
    free(pointer); \
    pointer = NULL; \
    }

Macro for memory allocation and assign null value.

Definition at line 20 of file CKNGlobal.h.

Referenced by CKNLanczosTest::AuditResult(), CKNLanczosMethod::DoEigenValueSolving(), CKNLanczosMethod::EigenValueSolver(), CKNGeometricShape::ExchangeAtomInfoBetweenNode(), CKNTBMS_Solver::FinalEvn(), CKNLanczosMethod::FinalizeLanczosInterationVariable(), CKNMPIManager::FinalizeManager(), CKNLanczosMethod::FinalizeTemporaryArrayAndVector(), CKNGeometricShape::FreeMapInfo(), CKNMPIManager::GatherVDouble(), CKNMPIManager::GatherVInt(), CKNMPIManager::InitLevel(), CKNLanczosTest::LanczosThread(), CKNTBMS_Solver::Launching_TBMS_Solver(), CKNLanczosMethod::MergeDegeneratedEigenvalues(), CKNMPIManager::MergeVector(), CKNMPIManager::MergeVectorOptimal(), CKNMPIManager::ReceiveVectorSync(), CKNLanczosMethod::ReleaseResult(), CKNMPIManager::SendVectorSync(), CKNLanczosMethod::SortSolution(), CKNMPIManager::SplitVector(), CKNLanczosTest::TestCSRBuildingViaFileLoad(), CKNLanczosTest::TestCSRBuildingViaFileLoad_(), and CKNLanczosTest::TestCSRBuildingViaFileLoadOrigin().

#define GENERAL_TOLERANCE   1e-7

General tolerance definition.

Definition at line 48 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::DoResidualCheck(), CKNMatrixOperation::Gram_schmidt(), CKNLanczosMethod::IntegrateEigenvalues(), CKNLanczosMethod::IntegrateEigenvaluesEx(), CKNComplex::IsSame(), CKNMatrixOperation::IsSame(), CKNLanczosMethod::MergeDegeneratedEigenvalues(), and CKNGeometricUnitCell::NumberingSubElement().

#define GEO_OUTPUT_FILE_NAME   "GeometricConstructionResult"

Atom map save file name.

Definition at line 68 of file CKNGlobal.h.

#define MATERIAL_COUNT   4

Definition at line 107 of file CKNGlobal.h.

#define MAX_NEIGHBOR   10

Definition at line 86 of file CKNGlobal.h.

Referenced by CKNGeometricShape::FreeMapInfo(), CKNGeometricShape::InitMapInfo(), and CKNGeometricShape::SetMapInfoSize().

#define MECHINE_ERROR   0.0000000000000002

Machine Error 2e-16.

Definition at line 47 of file CKNGlobal.h.

#define NEED_TO_ADJUST_MPI_CONFIG   5

Return code at main loop, there is need to adjusting mpi level and mpi node count.

Definition at line 75 of file CKNGlobal.h.

Referenced by CKNTBMS_Solver::Launching_TBMS_Solver().

#define NMAXDOMAIN   10

For multi material.

Definition at line 85 of file CKNGlobal.h.

#define NOT_SEND_BACK_EV   4

Definition at line 98 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::MergeDegeneratedEigenvalues().

#define ORBITALS   10

At Hamiltonian matrix one atom inserted 10 * 10.

Definition at line 54 of file CKNGlobal.h.

Referenced by CKNMatrixOperation::CKNCSR::DiagonalOperation(), CKNTBMS_Solver::Launching_TBMS_Solver(), CKNMatrixOperation::CKNCSR::PushMatrixConcurrent(), and CKNGeometricShape::RefillPeriodicBinding().

#define PHI_DEGREE   1

Definition at line 80 of file CKNGlobal.h.

Referenced by CKNGeometricShape::BuildRotationMatrix(), CKNGeometricShape::CalculateDegree(), and CKNGeometricShape::RotateMatrix().

#define PI_VALUE   3.141592653589793238462643383279502884197169399375105820974944592307816406286

Pi definition.

Definition at line 77 of file CKNGlobal.h.

Referenced by CKNGeometricShape::CalculateDegree(), and CKNGeometricShape::RefillPeriodicBinding().

#define SELECTIVE_GENERAL_TOLERANCE   1e-12

General tolerance definition for selective reorthogonalization.

Definition at line 50 of file CKNGlobal.h.

#define SEND_BACK_EV   3

Definition at line 97 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::MergeDegeneratedEigenvalues().

#define SEND_EV_TO_MASTER   5

Definition at line 99 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::MergeDegeneratedEigenvalues().

#define SHOW_SIMPLE_MSG

(

message

)

Value:

if (CKNMPIManager::IsRootRank())\
	CKNIPCCUtility::ShowMsg(message);

Definition at line 41 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::DoResidualCheck(), CKNTBMS_Solver::Launching_TBMS_Solver(), and CKNLanczosLaunching::LaunchingLanczos().

#define THETA_DEGREE   0

Definition at line 79 of file CKNGlobal.h.

Referenced by CKNGeometricShape::BuildRotationMatrix(), CKNGeometricShape::CalculateDegree(), and CKNGeometricShape::RotateMatrix().

#define THROW_END_EXIT

(

EXCEPTION_NAME

)

Value:

throw EXCEPTION_NAME;               \
    return

< Macro for exception throw than exit program

Macro for memory free and assign null value

Definition at line 11 of file CKNGlobal.h.

Referenced by CKNMatrixOperation::CKNVector::SetAt().

#define TOLERANE_M_10_9   1e-9

10^-9

Definition at line 49 of file CKNGlobal.h.

Referenced by CKNLanczosMethod::MergeDegeneratedEigenvalues().

#define UNITCELL_WRITING_BLOCK_SIZE   8

When serialize or deserialize how many data block converting.

Definition at line 66 of file CKNGlobal.h.

Referenced by CKNGeometricShape::Deserialize(), CKNGeometricShape::ExchangeAtomInfoBetweenNode(), and CKNGeometricShape::Serialize().

#define ZB   "zb"

Definition at line 82 of file CKNGlobal.h.

Referenced by CKNGeometricShape::SetAtomAndNeighborInformation().

Enumeration Type Documentation

enum AXIS_DEFINE

Enumerator
_X
_Y
_Z

Definition at line 105 of file CKNGlobal.h.

enum MATERIAL_INDEX

Enumerator
ATOM_NUM_BASE
Si
Ga
As
GaAs
In
InAs

Definition at line 106 of file CKNGlobal.h.

Variable Documentation

const unsigned long ERROR_MALLOC = 9999

Error code that means error occur during memory allocation.

Definition at line 62 of file CKNGlobal.h.

Referenced by CKNTBMS_Solver::AllocateCSR(), CKNMatrixOperation::AllocateLocalCSR(), CKNLanczosMethod::BuildTMatrix(), CKNLanczosTest::CompareWithMatLabSeOrth(), CKNLanczosTest::COmpareWIthMatLabSeOrthMPI(), CKNLanczosMethod::ConvergenceChecking(), CKNLanczosMethod::DistinguishClusterOfEigenvalue(), CKNLanczosMethod::DoEigenValueSolving(), CKNLanczosMethod::DoLanczosMethod(), CKNLanczosTest::LanczosThread(), CKNLanczosTest::LanczosThreadForMPI(), CKNLanczosTest::LargeSizeMatrixMPI(), CKNLanczosMethod::RangeChecking(), CKNLanczosTest::SolvingLargeSizeHamlitonian(), CKNMPIManager::SplitVector(), CKNLanczosMethod::SpuriousRitzValueChecking(), CKNLanczosTest::TestCSRBuilding(), CKNLanczosTest::TestCSRBuildingViaFileLoad(), CKNLanczosTest::TestCSRBuildingViaFileLoad_(), CKNLanczosTest::TestCSRBuildingViaFileLoadOrigin(), CKNLanczosTest::TestLanczos(), and CKNLanczosTest::TestSimpleLanczos().

const unsigned long ERROR_OUT_OF_RANGE = 9998

Error code that means during access vector or matrix input index out of range.

Definition at line 63 of file CKNGlobal.h.

Referenced by CKNLanczosTest::CompareWithMatLabSeOrth(), CKNLanczosTest::COmpareWIthMatLabSeOrthMPI(), CKNMatrixOperation::CKNVector::GetAt(), CKNMatrixOperation::CKNVector::GetAtPt(), CKNMatrixOperation::CKNCSR::GetColIndexNo(), CKNMatrixOperation::CKNCSR::GetRowIndexNo(), CKNMatrixOperation::CKNCSR::GetValue(), CKNLanczosTest::LanczosThread(), CKNLanczosTest::LanczosThreadForMPI(), CKNLanczosTest::LargeSizeMatrixMPI(), CKNMatrixOperation::CKNVector::SetAt(), CKNLanczosTest::SolvingLargeSizeHamlitonian(), CKNLanczosTest::TestCSRBuilding(), CKNLanczosTest::TestLanczos(), and CKNLanczosTest::TestSimpleLanczos().

const unsigned long ERROR_WRONG_ORDER_OPERATION = 9997

Error code that means during operation between vector & vector, matrix & vector order don't match.

Definition at line 64 of file CKNGlobal.h.

Referenced by CKNMatrixOperation::CKNVector::MinusVector(), CKNMatrixOperation::MVMul(), CKNMatrixOperation::MVMulEx_AsyncCommWithLocalBlocks(), CKNMatrixOperation::MVMulEx_Optimal(), CKNMatrixOperation::MVMulOptimal(), CKNMatrixOperation::CKNVector::operator*(), CKNMatrixOperation::CKNCSR::operator*(), CKNMatrixOperation::CKNVector::operator+(), CKNMatrixOperation::CKNVector::operator-(), CKNMatrixOperation::CKNVector::PlusVector(), CKNMatrixOperation::CKNVector::ReorthogonalizationVector(), CKNMatrixOperation::CKNVector::ScalarMultiThanMinusVector(), and CKNMatrixOperation::VVDot().