davidson_semistoch Module

Uses

Contents

Variables

max_num_davidson_iters residual_norm_target

Interfaces

multiply_hamil_and_vector_ss

Derived Types

davidson_ss

Subroutines

perform_davidson_ss init_davidson_ss subspace_expansion_ss subspace_extraction_ss project_hamiltonian_ss mult_ham_vector_real_ss calculate_residual_ss calculate_residual_norm_ss free_davidson_ss destroy_davidson_ss

Variables

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

Interfaces

public interface multiply_hamil_and_vector_ss

public subroutine mult_ham_vector_real_ss(input_vector, output_vector, full_vector, sizes, displs, run)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)
real(kind=dp),	intent(out)			::	full_vector(:)
integer(kind=MPIArg),	intent(in)			::	sizes(0:)
integer(kind=MPIArg),	intent(in)			::	displs(0:)
integer,	intent(in)			::	run

Derived Types

type, public :: davidson_ss

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	space_size
integer,	public		::	space_size_this_proc
integer(kind=MPIArg),	public,	allocatable	::	sizes(:)
integer(kind=MPIArg),	public,	allocatable	::	displs(:)
real(kind=dp),	public,	allocatable, dimension(:, :)	::	basis_vectors
real(kind=dp),	public,	allocatable	::	multiplied_basis_vectors(:,:)
real(kind=dp),	public,	allocatable	::	davidson_eigenvector(:)
real(kind=dp),	public,	allocatable	::	eigenvector_proj(:)
real(kind=dp),	public,	allocatable	::	residual(:)
real(kind=dp),	public		::	residual_norm
real(kind=dp),	public		::	davidson_eigenvalue
real(kind=dp),	public,	allocatable	::	projected_hamil(:,:)
real(kind=dp),	public,	allocatable	::	projected_hamil_work(:,:)
real(kind=dp),	public,	allocatable	::	full_vector(:)
integer,	public		::	run

Subroutines

public subroutine perform_davidson_ss(this, print_info_in, run)

Arguments

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

public subroutine init_davidson_ss(this, print_info, run)

Arguments

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

public subroutine subspace_expansion_ss(this, basis_index)

Arguments

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

public subroutine subspace_extraction_ss(this, basis_index)

Arguments

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

public subroutine project_hamiltonian_ss(this, basis_index)

Arguments

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

public subroutine mult_ham_vector_real_ss(input_vector, output_vector, full_vector, sizes, displs, run)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)
real(kind=dp),	intent(out)			::	full_vector(:)
integer(kind=MPIArg),	intent(in)			::	sizes(0:)
integer(kind=MPIArg),	intent(in)			::	displs(0:)
integer,	intent(in)			::	run

public subroutine calculate_residual_ss(this, basis_index)

Arguments

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

public subroutine calculate_residual_norm_ss(this)

Arguments

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

public subroutine free_davidson_ss(this)

Arguments

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

public subroutine destroy_davidson_ss(this)

Arguments

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