This class handles the storage symbolic elements. More...

Inheritance diagram for Symbolic_module::SymbolicElementVector:

Collaboration diagram for Symbolic_module::SymbolicElementVector:

Public Member Functions
procedure, public	compare (this, i, j, data)
	Compare two integral index sets.
procedure, public	construct (this, threshold, initial_size)
	Constructs the class.
procedure, public	insert_ijklm_symbol (this, i, j, k, l, m, coeff, check_same_)
	Insert unpacked integral labels.
procedure, public	insert_symbol (this, integral_label, coeff, check_same_)
	Insert a packed integral symbol into the class.
procedure, public	remove_symbol_at (this, idx)
	Removes an integral and coefficient.
procedure, public	is_empty (this)
	Emptiness check.
procedure, public	clear (this)
	Clear array.
procedure, public	check_same_integral (this, integral, idx)
	A function to check whether the same integral label exists.
procedure, public	get_integral_label (this, idx)
	Get integral label at specific index.
procedure, public	synchronize_symbols (this)
procedure, public	modify_coeff (this, idx, coeff)
	Update coeff with contribution.
procedure, public	get_coefficient (this, idx)
	Get coefficient at specific index.
procedure, public	get_coeff_and_integral (this, idx, coeff, label)
	Get both label and coeffcient at specific index.
procedure, public	get_size (this)
	Returns the number of symbolic elements stored.
procedure, public	add_symbols (this, rhs, alpha_)
	This inserts one symbolic vector into another scaled by a coefficient.
procedure, public	print (this)
	Print currently stored symbols.
procedure, public	destroy (this)
	Cleans up the class by deallocating arrays.

Public Attributes
real(wp), dimension(:), allocatable	coeffs
	The coefficients of the integral.
integer	n = 0
	Number of elements in the array of both the integral and coefficients.
logical	constructed = .false.
	Whether this class has been constructed.
real(wp)	threshold = 0.0
	The integral threshold.
integer	max_capacity = 0
	The number of free slots in the array.
integer	expand_size = 10
	How much we have to expand each.

Private Member Functions
procedure, private	expand_array (this)
	Array expansion subroutine.
procedure, private	check_bounds (this, i)
	Range check.
procedure, private	check_constructed (this)
	A simple class to check if this has been properly constructed.

Private Attributes
integer(longint), dimension(:,:), allocatable	electron_integral
	The packed integral storage.

Detailed Description

This class handles the storage symbolic elements.

This class handles the storage symbolic elements and also expands the vector size if we have reached max capacity Additionaly, uses a binary search tree to perform a binary search on integrals labels during insertion to ensure no repeating elements this is automatic and removes the compression stage in the original SCATCI code.

Definition at line 57 of file Symbolic_Module.f90.

Member Function/Subroutine Documentation

◆ add_symbols()

procedure, public Symbolic_module::SymbolicElementVector::add_symbols	(	class(symbolicelementvector)	this,
		class(symbolicelementvector), intent(in)	rhs,
		real(wp), intent(in), optional	alpha_ )

This inserts one symbolic vector into another scaled by a coefficient.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	The symbolic vector to modify.
[in]	rhs	The symbolic vector to add into this class.
[in]	alpha_	The scaling value to be applied to each coefficient.

Definition at line 84 of file Symbolic_Module.f90.

◆ check_bounds()

procedure, private Symbolic_module::SymbolicElementVector::check_bounds	(	class(symbolicelementvector)	this,
		integer, intent(in)	i )

private

Range check.

Authors: A Al-Refaie

Date: 2017

Simply checks the index and wheter it exists within the array.

Parameters

[in,out]	this	Vector object to query.
[in]	i	The index we wish to access

Definition at line 87 of file Symbolic_Module.f90.

◆ check_constructed()

procedure, private Symbolic_module::SymbolicElementVector::check_constructed ( class(symbolicelementvector) this )

private

A simple class to check if this has been properly constructed.

Authors: A Al-Refaie

Date: 2017

Definition at line 89 of file Symbolic_Module.f90.

◆ check_same_integral()

procedure, public Symbolic_module::SymbolicElementVector::check_same_integral	(	class(symbolicelementvector), intent(in)	this,
		integer(longint), dimension(nidx), intent(in), target	integral,
		integer, intent(out)	idx )

A function to check whether the same integral label exists.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Vector object to query.
[in]	integral	Packed integral label
[out]	idx	The index to the electron integral array, -1 if not found, positive otherwise

Returns: check_same_integral True: we found one the same one. False: there isn't one

Definition at line 77 of file Symbolic_Module.f90.

◆ clear()

procedure, public Symbolic_module::SymbolicElementVector::clear ( class(symbolicelementvector) this )

Clear array.

Authors: A Al-Refaie

Date: 2017

Clears our array (not really but it essential resets the symbol counter to zero, which is way quicker).

Definition at line 76 of file Symbolic_Module.f90.

◆ compare()

procedure, public Symbolic_module::SymbolicElementVector::compare	(	class(symbolicelementvector), intent(in)	this,
		integer, intent(in)	i,
		integer, intent(in)	j,
		type(c_ptr), intent(in), optional	data )

Compare two integral index sets.

Authors: J Benda

Date: 2019

This is the predicate (order-defining function) used by the binary search tree. Given two pointers into the electron integral array, it returns 0 when the corresponding integral index sets are equal, -1 when the first one is (lexicographically) less, and +1 when the first one is (lexicographically) greater.

When either of the indices is non-positive, the dummy value pointed to by the optional argument is used instead.

Parameters

[in]	this	Symbolic vector containing the electron_integral storage.
[in]	i	Position of the first integral index set.
[in]	j	Position of the first integral index set.
[in]	data	Integral index set used for comparing with sets being processed.

Returns: -1/0/+1 as a lexicographical spaceship operator applied on the index sets.

Definition at line 68 of file Symbolic_Module.f90.

◆ construct()

procedure, public Symbolic_module::SymbolicElementVector::construct	(	class(symbolicelementvector)	this,
		real(wp), intent(in), optional	threshold,
		integer, intent(in), optional	initial_size )

Constructs the class.

Authors: A Al-Refaie

Date: 2017

Constructs the class by allocating space for the electron integrals.

Parameters

[in,out]	this	Vector object to initialize.
[in]	threshold	The mininum integral coefficient threshold we should store
[in]	initial_size	Deprecated, doesnt do anything

Definition at line 71 of file Symbolic_Module.f90.

◆ destroy()

procedure, public Symbolic_module::SymbolicElementVector::destroy ( class(symbolicelementvector) this )

Cleans up the class by deallocating arrays.

Authors: A Al-Refaie

Date: 2017

Definition at line 88 of file Symbolic_Module.f90.

◆ expand_array()

procedure, private Symbolic_module::SymbolicElementVector::expand_array ( class(symbolicelementvector) this )

private

Array expansion subroutine.

Authors: A Al-Refaie

Date: 2017

It simply copies the coeffcieint and integral array into a temporary one, reallocates a new array increased by expand_size and then recopies the elements and updates max capacity.

Definition at line 86 of file Symbolic_Module.f90.

◆ get_coeff_and_integral()

procedure, public Symbolic_module::SymbolicElementVector::get_coeff_and_integral	(	class(symbolicelementvector), intent(in)	this,
		integer, intent(in)	idx,
		real(wp), intent(out)	coeff,
		integer(longint), dimension(nidx), intent(out)	label )

Get both label and coeffcient at specific index.

Authors: A Al-Refaie

Date: 2017

Definition at line 82 of file Symbolic_Module.f90.

◆ get_coefficient()

procedure, public Symbolic_module::SymbolicElementVector::get_coefficient	(	class(symbolicelementvector)	this,
		integer, intent(in)	idx )

Get coefficient at specific index.

Authors: A Al-Refaie

Date: 2017

Definition at line 81 of file Symbolic_Module.f90.

◆ get_integral_label()

procedure, public Symbolic_module::SymbolicElementVector::get_integral_label	(	class(symbolicelementvector)	this,
		integer, intent(in)	idx )

Get integral label at specific index.

Authors: A Al-Refaie

Date: 2017

Definition at line 78 of file Symbolic_Module.f90.

◆ get_size()

procedure, public Symbolic_module::SymbolicElementVector::get_size ( class(symbolicelementvector) this )

Returns the number of symbolic elements stored.

Authors: A Al-Refaie

Date: 2017

Definition at line 83 of file Symbolic_Module.f90.

◆ insert_ijklm_symbol()

procedure, public Symbolic_module::SymbolicElementVector::insert_ijklm_symbol	(	class(symbolicelementvector)	this,
		integer, intent(in)	i,
		integer, intent(in)	j,
		integer, intent(in)	k,
		integer, intent(in)	l,
		integer, intent(in)	m,
		real(wp), intent(in)	coeff,
		logical, intent(in), optional	check_same_ )

Insert unpacked integral labels.

Authors: A Al-Refaie

Date: 2017

This subroutine is used to insert unpacked integral labels. Wraps insert_symbol by automatically packing.

Parameters

[in,out]	this	Vector object to update.
[in]	i,j,k,l	The integral labels
[in]	m	Positron label
[in]	coeff	The integral coefficient
[in]	check_same_	Deprecated, orginally used to debug but now does nothing

Definition at line 72 of file Symbolic_Module.f90.

◆ insert_symbol()

procedure, public Symbolic_module::SymbolicElementVector::insert_symbol	(	class(symbolicelementvector)	this,
		integer(longint), dimension(nidx), intent(in)	integral_label,
		real(wp), intent(in)	coeff,
		logical, intent(in), optional	check_same_ )

Insert a packed integral symbol into the class.

Authors: A Al-Refaie

Date: 2017

This subroutine is used to insert the integral into the class, it performs a check to see if it exists, if not then it will insert (and expand if needed) into the integral array. Otherwise it will simply add the coefficients to found integral index.

Parameters

[in,out]	this	Vector object to update.
[in]	integral_label	Packed integral label
[in]	coeff	The integral coefficient
[in]	check_same_	Deprecated, orginally used to debug but now does nothing

Definition at line 73 of file Symbolic_Module.f90.

◆ is_empty()

procedure, public Symbolic_module::SymbolicElementVector::is_empty ( class(symbolicelementvector) this )

Emptiness check.

Authors: A Al-Refaie

Date: 2017

Simply returns whether we are storing integrals and coeffs or not.

Returns: True if empty or False if we have any symbols.

Definition at line 75 of file Symbolic_Module.f90.

◆ modify_coeff()

procedure, public Symbolic_module::SymbolicElementVector::modify_coeff	(	class(symbolicelementvector)	this,
		integer, intent(in)	idx,
		real(wp)	coeff )

Update coeff with contribution.

Authors: A Al-Refaie

Date: 2017

Add contribution to coeff at given index.

Definition at line 80 of file Symbolic_Module.f90.

◆ print()

procedure, public Symbolic_module::SymbolicElementVector::print ( class(symbolicelementvector) this )

Print currently stored symbols.

Authors: A Al-Refaie

Date: 2017

Definition at line 85 of file Symbolic_Module.f90.

◆ remove_symbol_at()

procedure, public Symbolic_module::SymbolicElementVector::remove_symbol_at	(	class(symbolicelementvector)	this,
		integer, intent(in)	idx )

Removes an integral and coefficient.

Author: A Al-Refaie

Date: 2017

Never been used and pretty much useless.

Definition at line 74 of file Symbolic_Module.f90.

◆ synchronize_symbols()

procedure, public Symbolic_module::SymbolicElementVector::synchronize_symbols ( class(symbolicelementvector) this )

Definition at line 79 of file Symbolic_Module.f90.

Member Data Documentation

◆ coeffs

real(wp), dimension(:), allocatable Symbolic_module::SymbolicElementVector::coeffs

The coefficients of the integral.

Definition at line 60 of file Symbolic_Module.f90.

◆ constructed

logical Symbolic_module::SymbolicElementVector::constructed = .false.

Whether this class has been constructed.

Definition at line 62 of file Symbolic_Module.f90.

◆ electron_integral

integer(longint), dimension(:,:), allocatable Symbolic_module::SymbolicElementVector::electron_integral

private

The packed integral storage.

Definition at line 59 of file Symbolic_Module.f90.

◆ expand_size

integer Symbolic_module::SymbolicElementVector::expand_size = 10

How much we have to expand each.

Definition at line 65 of file Symbolic_Module.f90.

◆ max_capacity

integer Symbolic_module::SymbolicElementVector::max_capacity = 0

The number of free slots in the array.

Definition at line 64 of file Symbolic_Module.f90.

◆ n

integer Symbolic_module::SymbolicElementVector::n = 0

Number of elements in the array of both the integral and coefficients.

Definition at line 61 of file Symbolic_Module.f90.

◆ threshold

real(wp) Symbolic_module::SymbolicElementVector::threshold = 0.0

The integral threshold.

Definition at line 63 of file Symbolic_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/Symbolic_Module.f90

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Detailed Description

Member Function/Subroutine Documentation

◆ add_symbols()

◆ check_bounds()

◆ check_constructed()

◆ check_same_integral()

◆ clear()

◆ compare()

◆ construct()

◆ destroy()

◆ expand_array()

◆ get_coeff_and_integral()

◆ get_coefficient()

◆ get_integral_label()

◆ get_size()

◆ insert_ijklm_symbol()

◆ insert_symbol()

◆ is_empty()

◆ modify_coeff()

◆ print()

◆ remove_symbol_at()

◆ synchronize_symbols()

Member Data Documentation

◆ coeffs

◆ constructed

◆ electron_integral

◆ expand_size

◆ max_capacity

◆ n

◆ threshold