davidson_neci Module

Uses

Contents

Variables

max_num_davidson_iters residual_norm_target

Derived Types

DavidsonCalcType

Functions

davidson_direct_ci_init

Subroutines

perform_davidson InitDavidsonCalc subspace_expansion subspace_extraction project_hamiltonian calculate_residual calculate_residual_norm FreeDavidsonCalc DestroyDavidsonCalc davidson_direct_ci_end

Variables

Type	Visibility	Attributes		Name		Initial
integer,	public		::	max_num_davidson_iters	=	50
real(kind=dp),	public		::	residual_norm_target	=	1e-7_dp

Derived Types

type, public :: DavidsonCalcType

Components

Type	Visibility	Attributes		Name		Initial
type(HamiltonianCalcType),	public		::	super
real(kind=dp),	public,	allocatable, dimension(:, :)	::	multiplied_basis_vectors
real(kind=dp),	public,	allocatable, dimension(:)	::	davidson_eigenvector
real(kind=dp),	public,	allocatable, dimension(:)	::	eigenvector_proj
real(kind=dp),	public,	allocatable, dimension(:)	::	residual
real(kind=dp),	public		::	residual_norm
real(kind=dp),	public		::	davidson_eigenvalue
real(kind=dp),	public,	allocatable, dimension(:)	::	temp_in
real(kind=dp),	public,	allocatable, dimension(:)	::	temp_out

Functions

public function davidson_direct_ci_init() result(this)

Arguments

None

Return Value type(DavidsonCalcType)

Subroutines

public subroutine perform_davidson(this, hamil_type_in, print_info_in)

Arguments

Type	Intent	Optional	Attributes		Name
type(DavidsonCalcType),	intent(inout)			::	this
integer,	intent(in)			::	hamil_type_in
logical,	intent(in)			::	print_info_in

public subroutine InitDavidsonCalc(this, print_info, hamil_type)

Arguments

Type	Intent	Optional	Attributes		Name
type(DavidsonCalcType),	intent(inout)			::	this
logical,	intent(in)			::	print_info
integer,	intent(in)			::	hamil_type

public subroutine subspace_expansion(this, basis_index)

Arguments

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

public subroutine subspace_extraction(this, basis_index)

Arguments

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

public subroutine project_hamiltonian(this, basis_index)

Arguments

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

public subroutine calculate_residual(this, basis_index)

Arguments

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

public subroutine calculate_residual_norm(this)

Arguments

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

public subroutine FreeDavidsonCalc(this)

Arguments

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

public subroutine DestroyDavidsonCalc(this)

Arguments

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

public subroutine davidson_direct_ci_end(this)

Arguments

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