lanczos_general Module

Uses

Contents

Derived Types

LanczosCalcType

Functions

getAlpha getBeta check_deltas check_delta get_rayleigh_quotient compute_residual_norm get_det_ms get_state_ms

Subroutines

setAlpha setBeta addVec InitLanczosCalc FreeLanczosCalc DestroyLanczosCalc perform_orthogonality_test project_hamiltonian_lanczos diagonalise_tridiagonal_non_hermitian diagonalise_tridiagonal compute_ritz_vectors perform_lanczos

Derived Types

type, public :: LanczosCalcType

Components

Type	Visibility	Attributes		Name		Initial
type(HamiltonianCalcType),	public		::	super
real(kind=dp),	public,	allocatable	::	first_v(:)
real(kind=dp),	public,	allocatable	::	old_v(:)
real(kind=dp),	public,	allocatable	::	current_v(:)
integer,	public		::	n_states
real(kind=dp),	public		::	beta_0
real(kind=dp),	public		::	beta_1
real(kind=dp),	public,	allocatable	::	lanczos_vector(:)
real(kind=dp),	public,	allocatable	::	ritz_values_old(:)
real(kind=dp),	public,	allocatable	::	ritz_values(:)
real(kind=dp),	public,	allocatable	::	T_eigenvectors(:,:)
real(kind=dp),	public,	allocatable	::	ritz_vectors(:,:)
real(kind=dp),	public,	allocatable	::	eigenvalues(:)
real(kind=dp),	public,	allocatable	::	eigenvectors(:,:)
logical,	public,	allocatable	::	t_states_converged(:)
integer,	public		::	max_restarts
real(kind=dp),	public		::	convergence_error
real(kind=dp),	public		::	orthog_tolerance

Functions

public pure function getAlpha(this, i) result(val)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(in)			::	this
integer,	intent(in)			::	i

Return Value real(kind=dp)

public pure function getBeta(this, i) result(val)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(in)			::	this
integer,	intent(in)			::	i

Return Value real(kind=dp)

public function check_deltas(this, k) result(t)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer				::	k

Return Value logical

public function check_delta(this, k, i_state) result(t)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer				::	k
integer				::	i_state

Return Value logical

public function get_rayleigh_quotient(this, i_state) result(exp_val)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	i_state

Return Value real(kind=dp)

public function compute_residual_norm(this, i_state) result(norm)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	i_state

Return Value real(kind=dp)

public function get_det_ms(det) result(ms)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	det(:)

Return Value integer

public function get_state_ms(det_list, vec) result(ms)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	det_list(:,:)
real(kind=dp),	intent(in)			::	vec(:)

Return Value real(kind=dp)

Subroutines

public pure subroutine setAlpha(this, i, val)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	i
real(kind=dp),	intent(in)			::	val

public subroutine setBeta(this, i, val)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	i
real(kind=dp),	intent(in)			::	val

public subroutine addVec(this, k, vec)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	k
real(kind=dp),	intent(in)			::	vec(:)

public subroutine InitLanczosCalc(this, det_list, print_info, hamil_type, n_states, max_lanczos_vecs, t_store_subspace_basis, t_orthogonalise, max_restarts, energy_precision, ritz_overlap_precision)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(out)			::	this
integer,	intent(in)			::	det_list(:,:)
logical,	intent(in)			::	print_info
integer,	intent(in)			::	hamil_type
integer,	intent(in)			::	n_states
integer,	intent(in)			::	max_lanczos_vecs
logical,	intent(in)			::	t_store_subspace_basis
logical,	intent(in)			::	t_orthogonalise
integer,	intent(in)			::	max_restarts
integer,	intent(in)			::	energy_precision
integer,	intent(in)			::	ritz_overlap_precision

public subroutine FreeLanczosCalc(this)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this

public subroutine DestroyLanczosCalc(this)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this

public subroutine perform_orthogonality_test(this)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this

public subroutine project_hamiltonian_lanczos(this, basis_index)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	basis_index

public subroutine diagonalise_tridiagonal_non_hermitian(this, N, t_calc_eigenvectors)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	N
logical,	intent(in)			::	t_calc_eigenvectors

public subroutine diagonalise_tridiagonal(this, N, t_calc_eigenvectors)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	N
logical,	intent(in)			::	t_calc_eigenvectors

public subroutine compute_ritz_vectors(this, k)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	k

public subroutine perform_lanczos(this, det_list, n_states, hamil_type, print_info_in)

Arguments

Type	Intent	Optional	Attributes		Name
type(LanczosCalcType),	intent(inout)			::	this
integer,	intent(in)			::	det_list(:,:)
integer,	intent(in)			::	n_states
integer,	intent(in)			::	hamil_type
logical,	intent(in)			::	print_info_in