hamiltonian_linalg Module

Uses

Contents

Variables

full_hamil_type sparse_hamil_type parallel_sparse_hamil_type direct_ci_type tCalcHFIndex direct_ci_inp direct_ci_out

Interfaces

inner_product euclidean_norm euclidean_norm_square multiply_hamil_and_vector multiply_hamil_and_vector_full mult_hamil_vector_sparse mult_hamil_vector_par_sparse mult_hamil_vector_direct_ci

Derived Types

HamiltonianCalcType

Functions

inner_product_real inner_product_complex euclidean_norm_square_real euclidean_norm_square_complex euclidean_norm_real euclidean_norm_complex

Subroutines

InitHamiltonianCalc orthogonalise_against_previous_basis_vectors build_full_hamiltonian_from_sparse DestroyHamiltonianCalc pretty_print multiply_hamil_and_vector_real multiply_hamil_and_vector_complex multiply_hamil_and_vector_full_real multiply_hamil_and_vector_full_complex mult_hamil_vector_sparse_real mult_hamil_vector_sparse_complex mult_hamil_vector_par_sparse_real mult_hamil_vector_par_sparse_complex mult_hamil_vector_direct_ci_real mult_hamil_vector_direct_ci_complex

Variables

Type	Visibility	Attributes		Name		Initial
integer,	public,	parameter	::	full_hamil_type	=	1
integer,	public,	parameter	::	sparse_hamil_type	=	2
integer,	public,	parameter	::	parallel_sparse_hamil_type	=	3
integer,	public,	parameter	::	direct_ci_type	=	4
logical,	public		::	tCalcHFIndex	=	.True.
type(ras_vector),	public,	allocatable, dimension(:, :, :)	::	direct_ci_inp
type(ras_vector),	public,	allocatable, dimension(:, :, :)	::	direct_ci_out

Interfaces

public interface inner_product

public function inner_product_real(u, v) result(inner_product)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	u(:)
real(kind=dp),	intent(in)			::	v(:)

Return Value real(kind=dp)

public function inner_product_complex(u, v) result(inner_product)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(in)			::	u(:)
complex(kind=dp),	intent(in)			::	v(:)

Return Value complex(kind=dp)

public interface euclidean_norm

public function euclidean_norm_real(u) result(euclidean_norm)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	u(:)

Return Value real(kind=dp)

public function euclidean_norm_complex(u) result(euclidean_norm)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(in)			::	u(:)

Return Value real(kind=dp)

public interface euclidean_norm_square

public function euclidean_norm_square_real(u) result(euclidean_norm_square)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	u(:)

Return Value real(kind=dp)

public function euclidean_norm_square_complex(u) result(euclidean_norm_square)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(in)			::	u(:)

Return Value real(kind=dp)

public interface multiply_hamil_and_vector

public subroutine multiply_hamil_and_vector_real(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine multiply_hamil_and_vector_complex(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)

public interface multiply_hamil_and_vector_full

public subroutine multiply_hamil_and_vector_full_real(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine multiply_hamil_and_vector_full_complex(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)

public interface mult_hamil_vector_sparse

public subroutine mult_hamil_vector_sparse_real(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine mult_hamil_vector_sparse_complex(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)

public interface mult_hamil_vector_par_sparse

public subroutine mult_hamil_vector_par_sparse_real(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine mult_hamil_vector_par_sparse_complex(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)

public interface mult_hamil_vector_direct_ci

public subroutine mult_hamil_vector_direct_ci_real(input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine mult_hamil_vector_direct_ci_complex(input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)

Derived Types

type, public :: HamiltonianCalcType

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	hamil_type
integer,	public		::	space_size
integer(kind=MPIArg),	public,	allocatable, dimension(:)	::	space_sizes
real(kind=dp),	public,	allocatable, dimension(:)	::	partial_H_ket
integer(kind=MPIArg),	public,	allocatable, dimension(:)	::	partial_H_ket_disps
real(kind=dp),	public,	allocatable, dimension(:, :)	::	basis_vectors
integer,	public		::	hfindex
real(kind=dp),	public,	allocatable, dimension(:, :)	::	projected_hamil
real(kind=dp),	public,	allocatable, dimension(:, :)	::	projected_hamil_work
real(kind=dp),	public,	allocatable, dimension(:)	::	temp_in
real(kind=dp),	public,	allocatable, dimension(:)	::	temp_out
logical,	public		::	skip_calc
logical,	public		::	t_store_subspace_basis
logical,	public		::	t_orthogonalise
integer,	public		::	max_subspace_size

Functions

public function inner_product_real(u, v) result(inner_product)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	u(:)
real(kind=dp),	intent(in)			::	v(:)

Return Value real(kind=dp)

public function inner_product_complex(u, v) result(inner_product)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(in)			::	u(:)
complex(kind=dp),	intent(in)			::	v(:)

Return Value complex(kind=dp)

public function euclidean_norm_square_real(u) result(euclidean_norm_square)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	u(:)

Return Value real(kind=dp)

public function euclidean_norm_square_complex(u) result(euclidean_norm_square)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(in)			::	u(:)

Return Value real(kind=dp)

public function euclidean_norm_real(u) result(euclidean_norm)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	u(:)

Return Value real(kind=dp)

public function euclidean_norm_complex(u) result(euclidean_norm)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(in)			::	u(:)

Return Value real(kind=dp)

Subroutines

public subroutine InitHamiltonianCalc(this, print_info, hamil_type, max_subspace_size, t_store_subspace_basis, t_orthogonalise)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
logical,	intent(in)			::	print_info
integer,	intent(in)			::	hamil_type
integer,	intent(in)			::	max_subspace_size
logical,	intent(in)			::	t_store_subspace_basis
logical,	intent(in)			::	t_orthogonalise

public subroutine orthogonalise_against_previous_basis_vectors(this, basis_index)

Arguments

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

public subroutine build_full_hamiltonian_from_sparse(this, full_ham)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
real(kind=dp),	intent(out)			::	full_ham(:,:)

public subroutine DestroyHamiltonianCalc(this)

Arguments

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

public subroutine pretty_print(out_unit, mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	out_unit
real(kind=dp)				::	mat(:,:)

public subroutine multiply_hamil_and_vector_real(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine multiply_hamil_and_vector_complex(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)

public subroutine multiply_hamil_and_vector_full_real(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine multiply_hamil_and_vector_full_complex(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)

public subroutine mult_hamil_vector_sparse_real(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine mult_hamil_vector_sparse_complex(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)

public subroutine mult_hamil_vector_par_sparse_real(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine mult_hamil_vector_par_sparse_complex(this, input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
type(HamiltonianCalcType),	intent(inout)			::	this
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)

public subroutine mult_hamil_vector_direct_ci_real(input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	input_vector(:)
real(kind=dp),	intent(out)			::	output_vector(:)

public subroutine mult_hamil_vector_direct_ci_complex(input_vector, output_vector)

Arguments

Type	Intent	Optional	Attributes		Name
complex(kind=dp),	intent(in)			::	input_vector(:)
complex(kind=dp),	intent(out)			::	output_vector(:)