This is an abstract class that contains the majority of functionality required to construct hamiltonians. More...

Public Member Functions
procedure, public	construct (this, option, csfs, orbitals, integral)
	Constructs the hamiltonain object and provides all the various componenets required for building.
procedure(generic_build), deferred	build_hamiltonian (this, matrix_elements)
procedure, public	slater_rules (this, csf_a, csf_b, sym_elements, flag, job_)
	Performs Slater rules and returns symbolic elements.
procedure, public	evaluate_integrals (this, symbolic_elements, dummy_orb)
	Evaluates all integrals from a list of symbolic elements.
procedure, public	evaluate_integrals_singular (this, label, coeff, dummy_orb)
	Evaluates a single integral from labels and also checks for dummy orbitals.
procedure, public	my_job (this)
	Used by the easy MPI parallelization of slater loops.

Public Attributes
class(orbitaltable), pointer	orbitals
	Our orbitals required to generate symblic elements.
class(options), pointer	options
	Scatci program settings.
class(baseintegral), pointer	integral
	The integrals we are using.
class(csfobject), dimension(:), pointer	csfs
	Our configuration state functions.
integer	nflg = 0
integer	diagonal_flag
integer	positron_flag
	Positron aware flag.
integer	phase_flag
	whether to evaluate integrals whilst dealing with phase
logical	constructed = .false.
	Has the hamiltonain been constructed.
logical	initialized = .false.
	Has the hamiltonian been initialized.
integer	job_id = 0
	Whose job it is to (soon to be deprecated)
integer	number_of_integrals = 0
	How many integrals have been evaluated?
real(wp)	element_one = 0.0
	First element for idiag = 0.
real(wp)	enh_factor
	Enhancement factor set in options.
integer	enh_factor_type
	Enhancement factor type set in options.
type(symbolicelementvector)	reference_symbol
	Symbols for idiag = 0.

Private Member Functions
procedure, private	handle_two_pair (this, dtrs, coeff, sym_element, flag)
	Handles if there are two pairs of spin orbitals that differ.
procedure, private	handle_one_pair (this, dtrs, coeff, sym_element, csf, flag)
	Handles if there are one pair of spin orbitals that differ.
procedure, private	handle_same (this, dtrs, coeff, sym_element, csf, flag)
	Handles if there are no differences between spin orbitals.

Detailed Description

This is an abstract class that contains the majority of functionality required to construct hamiltonians.

Authors: A Al-Refaie

Date: 2017

This class provides an abstraction of a lot of the components required to build the hamiltonian. For example, the user does not need to worry about the specific implementation of Slaters rules or evaluating integrals this class wraps these features for you and should allow one to implement hamiltonians closer to those described in papers. This is not a Matrix class. BaseHamiltonain deals with building the matrix whilst BaseMatrix deals with storing the matrix.

Definition at line 58 of file Hamiltonian_module.f90.

Member Function/Subroutine Documentation

◆ build_hamiltonian()

procedure(generic_build), deferred Hamiltonian_module::BaseHamiltonian::build_hamiltonian	(	class(basehamiltonian)	this,
		class(basematrix), intent(inout)	matrix_elements )

pure virtual

Definition at line 80 of file Hamiltonian_module.f90.

◆ construct()

procedure, public Hamiltonian_module::BaseHamiltonian::construct	(	class(basehamiltonian), intent(inout)	this,
		class(options), intent(in), target	option,
		class(csfobject), dimension(:), intent(in), target	csfs,
		class(orbitaltable), intent(in), target	orbitals,
		class(baseintegral), intent(in), target	integral )

Constructs the hamiltonain object and provides all the various componenets required for building.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to update.
[in]	option	An Options class containing run constants
[in]	csfs	An array of configuration state functions
[in]	orbitals	An initialized Orbitals class
[in]	integral	A BaseIntegral class for evaluating symbols

Definition at line 79 of file Hamiltonian_module.f90.

◆ evaluate_integrals()

procedure, public Hamiltonian_module::BaseHamiltonian::evaluate_integrals	(	class(basehamiltonian), intent(inout)	this,
		class(symbolicelementvector), intent(in)	symbolic_elements,
		integer, intent(in)	dummy_orb )

Evaluates all integrals from a list of symbolic elements.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to update.
[in]	symbolic_elements	Symbolic elements to be evaluated.
[in]	dummy_orb	Check wheter to ignore the integral if it contains a dummy orbital of this value.

Returns: Total evaluated integrals from symbols.

Definition at line 85 of file Hamiltonian_module.f90.

◆ evaluate_integrals_singular()

procedure, public Hamiltonian_module::BaseHamiltonian::evaluate_integrals_singular	(	class(basehamiltonian), intent(inout)	this,
		integer(longint), dimension(nidx), intent(in)	label,
		real(wp), intent(in)	coeff,
		integer, intent(in)	dummy_orb )

Evaluates a single integral from labels and also checks for dummy orbitals.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to update.
[in]	label	A packed integral label
[in]	coeff	The computed coefficients from the Slater rules
[in]	dummy_orb	Check wheter to ignore the integral if it contains a dummy orbital of this value

Returns: Evaluated integral

Definition at line 86 of file Hamiltonian_module.f90.

◆ handle_one_pair()

procedure, private Hamiltonian_module::BaseHamiltonian::handle_one_pair	(	class(basehamiltonian)	this,
		integer, dimension(4), intent(inout)	dtrs,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	sym_element,
		class(csforbital), intent(in)	csf,
		integer, intent(in)	flag )

private

Handles if there are one pair of spin orbitals that differ.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	dtrs	A 4 element array of slater determinants
[in]	coeff	The computed coefficients from the Slater rules
[in]	csf	The first CSFs determinant
[out]	sym_element	Resulting symbolic elements
[in]	flag	Whether we are doing the diagonal or not

Definition at line 91 of file Hamiltonian_module.f90.

◆ handle_same()

procedure, private Hamiltonian_module::BaseHamiltonian::handle_same	(	class(basehamiltonian)	this,
		integer, dimension(4), intent(inout)	dtrs,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	sym_element,
		class(csforbital), intent(in)	csf,
		integer, intent(in)	flag )

private

Handles if there are no differences between spin orbitals.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	dtrs	A 4 element array of slater determinants
[in]	coeff	The computed coefficients from the Slater rules
[in]	csf	The first CSFs determinant
[out]	sym_element	Resulting symbolic elements
[in]	flag	Whether we are doing the diagonal or not

Definition at line 92 of file Hamiltonian_module.f90.

◆ handle_two_pair()

procedure, private Hamiltonian_module::BaseHamiltonian::handle_two_pair	(	class(basehamiltonian)	this,
		integer, dimension(4), intent(in)	dtrs,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	sym_element,
		integer, intent(in)	flag )

private

Handles if there are two pairs of spin orbitals that differ.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	dtrs	A 4 element array of slater determinants that differ.
[in]	coeff	The computed coefficients from the Slater rules.
[out]	sym_element	Resulting symbolic elements.
[in]	flag	Whether we are doing the diagonal or not.

Definition at line 90 of file Hamiltonian_module.f90.

◆ my_job()

procedure, public Hamiltonian_module::BaseHamiltonian::my_job ( class(basehamiltonian) this )

Used by the easy MPI parallelization of slater loops.

Definition at line 93 of file Hamiltonian_module.f90.

◆ slater_rules()

procedure, public Hamiltonian_module::BaseHamiltonian::slater_rules	(	class(basehamiltonian), intent(in)	this,
		class(csfobject), intent(in)	csf_a,
		class(csfobject), intent(in)	csf_b,
		class(symbolicelementvector), intent(inout)	sym_elements,
		integer, intent(in)	flag,
		logical, intent(in), optional	job_ )

Performs Slater rules and returns symbolic elements.

Authors: A Al-Refaie

Date: 2017

Computes the Slater rules and adds them to the symbolic elements class that is provided. Additionaly has an automatic MPI mode by usage of the job_ = .true. keyword. Whilst not faster than manually unrolling a loop, it provides a quick and easy way to fairly effectively parallelize the loop. However this is not OpenMP compatible

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	csf_a	First configuration state function to slater
[in]	csf_b	Second configuration state function to slater
[out]	sym_elements	Resulting smbolic elements
[in]	flag	Whether we are doing the diagonal or not
[in]	job_	Whether to use the 'easy' MPI split method

Definition at line 83 of file Hamiltonian_module.f90.

Member Data Documentation

◆ constructed

logical Hamiltonian_module::BaseHamiltonian::constructed = .false.

Has the hamiltonain been constructed.

Definition at line 68 of file Hamiltonian_module.f90.

◆ csfs

class(csfobject), dimension(:), pointer Hamiltonian_module::BaseHamiltonian::csfs

Our configuration state functions.

Definition at line 62 of file Hamiltonian_module.f90.

◆ diagonal_flag

integer Hamiltonian_module::BaseHamiltonian::diagonal_flag

Definition at line 65 of file Hamiltonian_module.f90.

◆ element_one

real(wp) Hamiltonian_module::BaseHamiltonian::element_one = 0.0

First element for idiag = 0.

Definition at line 72 of file Hamiltonian_module.f90.

◆ enh_factor

real(wp) Hamiltonian_module::BaseHamiltonian::enh_factor

Enhancement factor set in options.

Definition at line 73 of file Hamiltonian_module.f90.

◆ enh_factor_type

integer Hamiltonian_module::BaseHamiltonian::enh_factor_type

Enhancement factor type set in options.

Definition at line 74 of file Hamiltonian_module.f90.

◆ initialized

logical Hamiltonian_module::BaseHamiltonian::initialized = .false.

Has the hamiltonian been initialized.

Definition at line 69 of file Hamiltonian_module.f90.

◆ integral

class(baseintegral), pointer Hamiltonian_module::BaseHamiltonian::integral

The integrals we are using.

Definition at line 61 of file Hamiltonian_module.f90.

◆ job_id

integer Hamiltonian_module::BaseHamiltonian::job_id = 0

Whose job it is to (soon to be deprecated)

Definition at line 70 of file Hamiltonian_module.f90.

◆ nflg

integer Hamiltonian_module::BaseHamiltonian::nflg = 0

Definition at line 64 of file Hamiltonian_module.f90.

◆ number_of_integrals

integer Hamiltonian_module::BaseHamiltonian::number_of_integrals = 0

How many integrals have been evaluated?

Definition at line 71 of file Hamiltonian_module.f90.

◆ options

class(options), pointer Hamiltonian_module::BaseHamiltonian::options

Scatci program settings.

Definition at line 60 of file Hamiltonian_module.f90.

◆ orbitals

class(orbitaltable), pointer Hamiltonian_module::BaseHamiltonian::orbitals

Our orbitals required to generate symblic elements.

Definition at line 59 of file Hamiltonian_module.f90.

◆ phase_flag

integer Hamiltonian_module::BaseHamiltonian::phase_flag

whether to evaluate integrals whilst dealing with phase

Definition at line 67 of file Hamiltonian_module.f90.

◆ positron_flag

integer Hamiltonian_module::BaseHamiltonian::positron_flag

Positron aware flag.

Definition at line 66 of file Hamiltonian_module.f90.

◆ reference_symbol

type(symbolicelementvector) Hamiltonian_module::BaseHamiltonian::reference_symbol

Symbols for idiag = 0.

Definition at line 76 of file Hamiltonian_module.f90.

The documentation for this type was generated from the following file:

/scratch.ssd/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/Hamiltonian/Hamiltonian_module.f90

Public Member Functions

Public Attributes

Private Member Functions

Detailed Description

Member Function/Subroutine Documentation

◆ build_hamiltonian()

◆ construct()

◆ evaluate_integrals()

◆ evaluate_integrals_singular()

◆ handle_one_pair()

◆ handle_same()

◆ handle_two_pair()

◆ my_job()

◆ slater_rules()

Member Data Documentation

◆ constructed

◆ csfs

◆ diagonal_flag

◆ element_one

◆ enh_factor

◆ enh_factor_type

◆ initialized

◆ integral

◆ job_id

◆ nflg

◆ number_of_integrals

◆ options

◆ orbitals

◆ phase_flag

◆ positron_flag

◆ reference_symbol