CheMPS2 Namespace Reference

Classes
class	FourIndex
class	Hamiltonian
class	Irreps
class	TwoIndex

Variables
const int	DMRGSCF_maxIterations = 100
const double	DMRGSCF_gradientNormThreshold = 1e-6
const bool	DMRGSCF_storeUnitary = true
const string	DMRGSCF_unitaryStorageName = "CheMPS2_CASSCF.h5"
const int	DMRGSCF_maxlinsizeCutoff = 100
const bool	DMRGSCF_debugPrint = false
const bool	DMRGSCF_stateAveraged = true
const int	DMRGSCF_whichActiveSpace = 0
const bool	DMRGSCF_dumpCorrelations = false
const bool	DMRGSCF_startLocRandom = false
const bool	DMRGSCF_doDIIS = false
const double	DMRGSCF_DIISgradientBranch = 1e-2
const int	DMRGSCF_numDIISvecs = 7
const bool	DMRGSCF_storeDIIS = true
const string	DMRGSCF_DIISstorageName = "CheMPS2_DIIS.h5"
const string	TMPpath = "/tmp"
const bool	DMRG_printDiscardedWeight = false
const bool	DMRG_storeRenormOptrOnDisk = true
const bool	DMRG_storeMpsOnDisk = false
const string	DMRG_MPS_storage_prefix = "CheMPS2_MPS"
const string	DMRG_OPERATOR_storage_prefix = "CheMPS2_Operators_"
const bool	HAMILTONIAN_debugPrint = false
const string	HAMILTONIAN_TmatStorageName = "CheMPS2_Ham_Tmat.h5"
const string	HAMILTONIAN_VmatStorageName = "CheMPS2_Ham_Vmat.h5"
const string	HAMILTONIAN_ParentStorageName = "CheMPS2_Ham_parent.h5"
const string	TWODM_2DM_A_storagename = "CheMPS2_2DM-A.h5"
const string	TWODM_2DM_B_storagename = "CheMPS2_2DM-B.h5"
const bool	HEFF_debugPrint = true
const int	HEFF_DAVIDSON_NUM_VEC = 32
const int	HEFF_DAVIDSON_NUM_VEC_KEEP = 3
const double	HEFF_DAVIDSON_PRECOND_CUTOFF = 1e-12
const double	HEFF_DAVIDSON_RTOL_BASE = 1e-10
const bool	SYBK_debugPrint = false
const int	SYBK_dimensionCutoff = 262144
const double	TENSORT_orthoComparison = 1e-13
const bool	CORRELATIONS_debugPrint = false
const double	CORRELATIONS_discardEig = 1e-100
const double	EDMISTONRUED_gradThreshold = 1e-8
const int	EDMISTONRUED_maxIter = 1000
const int	EDMISTONRUED_maxIterBackTfo = 15
const bool	Orbopt_debugPrint = false

Variable Documentation

const bool CheMPS2::CORRELATIONS_debugPrint = false

Definition at line 74 of file Options.h.

const double CheMPS2::CORRELATIONS_discardEig = 1e-100

Definition at line 75 of file Options.h.

const string CheMPS2::DMRG_MPS_storage_prefix = "CheMPS2_MPS"

Definition at line 52 of file Options.h.

const string CheMPS2::DMRG_OPERATOR_storage_prefix = "CheMPS2_Operators_"

Definition at line 53 of file Options.h.

const bool CheMPS2::DMRG_printDiscardedWeight = false

Definition at line 49 of file Options.h.

const bool CheMPS2::DMRG_storeMpsOnDisk = false

Definition at line 51 of file Options.h.

const bool CheMPS2::DMRG_storeRenormOptrOnDisk = true

Definition at line 50 of file Options.h.

const bool CheMPS2::DMRGSCF_debugPrint = false

Definition at line 35 of file Options.h.

const double CheMPS2::DMRGSCF_DIISgradientBranch = 1e-2

Definition at line 43 of file Options.h.

const string CheMPS2::DMRGSCF_DIISstorageName = "CheMPS2_DIIS.h5"

Definition at line 46 of file Options.h.

const bool CheMPS2::DMRGSCF_doDIIS = false

Definition at line 42 of file Options.h.

const bool CheMPS2::DMRGSCF_dumpCorrelations = false

Definition at line 39 of file Options.h.

const double CheMPS2::DMRGSCF_gradientNormThreshold = 1e-6

Definition at line 31 of file Options.h.

const int CheMPS2::DMRGSCF_maxIterations = 100

Definition at line 30 of file Options.h.

const int CheMPS2::DMRGSCF_maxlinsizeCutoff = 100

Definition at line 34 of file Options.h.

const int CheMPS2::DMRGSCF_numDIISvecs = 7

Definition at line 44 of file Options.h.

const bool CheMPS2::DMRGSCF_startLocRandom = false

Definition at line 40 of file Options.h.

const bool CheMPS2::DMRGSCF_stateAveraged = true

Definition at line 36 of file Options.h.

const bool CheMPS2::DMRGSCF_storeDIIS = true

Definition at line 45 of file Options.h.

const bool CheMPS2::DMRGSCF_storeUnitary = true

Definition at line 32 of file Options.h.

const string CheMPS2::DMRGSCF_unitaryStorageName = "CheMPS2_CASSCF.h5"

Definition at line 33 of file Options.h.

const int CheMPS2::DMRGSCF_whichActiveSpace = 0

Definition at line 38 of file Options.h.

const double CheMPS2::EDMISTONRUED_gradThreshold = 1e-8

Definition at line 77 of file Options.h.

const int CheMPS2::EDMISTONRUED_maxIter = 1000

Definition at line 78 of file Options.h.

const int CheMPS2::EDMISTONRUED_maxIterBackTfo = 15

Definition at line 79 of file Options.h.

const bool CheMPS2::HAMILTONIAN_debugPrint = false

Definition at line 55 of file Options.h.

const string CheMPS2::HAMILTONIAN_ParentStorageName = "CheMPS2_Ham_parent.h5"

Definition at line 58 of file Options.h.

const string CheMPS2::HAMILTONIAN_TmatStorageName = "CheMPS2_Ham_Tmat.h5"

Definition at line 56 of file Options.h.

const string CheMPS2::HAMILTONIAN_VmatStorageName = "CheMPS2_Ham_Vmat.h5"

Definition at line 57 of file Options.h.

const int CheMPS2::HEFF_DAVIDSON_NUM_VEC = 32

Definition at line 64 of file Options.h.

const int CheMPS2::HEFF_DAVIDSON_NUM_VEC_KEEP = 3

Definition at line 65 of file Options.h.

const double CheMPS2::HEFF_DAVIDSON_PRECOND_CUTOFF = 1e-12

Definition at line 66 of file Options.h.

const double CheMPS2::HEFF_DAVIDSON_RTOL_BASE = 1e-10

Definition at line 67 of file Options.h.

const bool CheMPS2::HEFF_debugPrint = true

Definition at line 63 of file Options.h.

const bool CheMPS2::Orbopt_debugPrint = false

Definition at line 81 of file Options.h.

const bool CheMPS2::SYBK_debugPrint = false

Definition at line 69 of file Options.h.

const int CheMPS2::SYBK_dimensionCutoff = 262144

Definition at line 70 of file Options.h.

const double CheMPS2::TENSORT_orthoComparison = 1e-13

Definition at line 72 of file Options.h.

const string CheMPS2::TMPpath = "/tmp"

Definition at line 48 of file Options.h.

const string CheMPS2::TWODM_2DM_A_storagename = "CheMPS2_2DM-A.h5"

Definition at line 60 of file Options.h.

const string CheMPS2::TWODM_2DM_B_storagename = "CheMPS2_2DM-B.h5"

Definition at line 61 of file Options.h.