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

Inheritance diagram for Contracted_Symbolic_module::ContractedSymbolicElementVector:

Collaboration diagram for Contracted_Symbolic_module::ContractedSymbolicElementVector:

Public Member Functions
procedure, public	compare (this, i, j, data)
	Compare two integral index sets.
procedure, public	construct (this, n1, n2, threshold, initial_size)
	Constructs the class by allocating space for the electron integrals.
procedure, public	insert_ijklm_symbol (this, i, j, k, l, m, coeffs, check_same_)
	Insert unpacked integral labels.
procedure, public	insert_symbol (this, integral_label, coeffs, check_same_)
	Insert a packed integral symbol into the class.
procedure, public	remove_symbol_at (this, idx)
	Removes an integral and coefficient, never been used and pretty much useless.
procedure, public	is_empty (this)
	Simply returns whether we are storing integrals and coeffs or not.
procedure, public	clear (this)
	Clear our array (not really but it essentialy resets the symbol counter to zero which is way quicker).
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	estimate_synchronize_cost (this)
procedure, public	modify_coeff (this, idx, coeff)
procedure, public	get_coefficient (this, idx, n1, n2)
	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	get_num_targets_sym1 (this)
procedure, public	get_num_targets_sym2 (this)
procedure, public	add_symbols (this, rhs, alpha)
	Inserts one symbolic vector into another scaled by.
procedure, public	reduce_symbols (this, rhs)
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	num_states_1 = 0
integer	num_states_2 = 0
integer	max_capacity = 0
	The number of free slots in the array.
integer	expand_size = 100
	How much we have to expand each.

Private Member Functions
procedure, private	expand_array (this)
	This is the array expansion subroutine.
procedure, private	check_bounds (this, i)
	Simply checks the index and wheter it exists within the array.
procedure, private	check_constructed (this)
	A simple class to check if this has been properly constructed.
procedure, private	synchronize_symbols_II synchronize_symbols_ii

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

Detailed Description

This class handles the storage symbolic elements.

Authors: A Al-Refaie

Date: 2017

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 62 of file Contracted_Symbolic_Module.f90.

Member Function/Subroutine Documentation

◆ add_symbols()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::add_symbols	(	class(contractedsymbolicelementvector)	this,
		class(symbolicelementvector), intent(in)	rhs,
		real(wp), dimension(this % num_states_1, this % num_states_2)	alpha )

Inserts one symbolic vector into another scaled by.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Vector object to update.
[in]	rhs	The symbolic vector to add into this class
[in]	alpha	The scaling value to be applied to each coefficient

Definition at line 96 of file Contracted_Symbolic_Module.f90.

◆ check_bounds()

procedure, private Contracted_Symbolic_module::ContractedSymbolicElementVector::check_bounds	(	class(contractedsymbolicelementvector)	this,
		integer, intent(in)	i )

private

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

Authors: A Al-Refaie

Date: 2017

Parameters

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

Definition at line 102 of file Contracted_Symbolic_Module.f90.

◆ check_constructed()

procedure, private Contracted_Symbolic_module::ContractedSymbolicElementVector::check_constructed ( class(contractedsymbolicelementvector) this )

private

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

Authors: A Al-Refaie

Date: 2017

Definition at line 104 of file Contracted_Symbolic_Module.f90.

◆ check_same_integral()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::check_same_integral	(	class(contractedsymbolicelementvector), 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 86 of file Contracted_Symbolic_Module.f90.

◆ clear()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::clear ( class(contractedsymbolicelementvector) this )

Clear our array (not really but it essentialy resets the symbol counter to zero which is way quicker).

Authors: A Al-Refaie

Date: 2017

Definition at line 85 of file Contracted_Symbolic_Module.f90.

◆ compare()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::compare	(	class(contractedsymbolicelementvector), 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 stored in the dummy argument data is used instead of the corresponding index set.

Parameters

[in]	this	Symbolic vector containing the reference 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 to which compare the set being processed.

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

Definition at line 77 of file Contracted_Symbolic_Module.f90.

◆ construct()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::construct	(	class(contractedsymbolicelementvector)	this,
		integer	n1,
		integer	n2,
		real(wp), intent(in), optional	threshold,
		integer, intent(in), optional	initial_size )

Constructs the class by allocating space for the electron integrals.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Vector object to update.
[in]	n1	Number of states 1.
[in]	n2	Number of states 2.
[in]	threshold	The mininum integral coefficient threshold we should store
[in]	initial_size	Deprecated, doesnt do anything

Definition at line 80 of file Contracted_Symbolic_Module.f90.

◆ destroy()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::destroy ( class(contractedsymbolicelementvector) this )

Cleans up the class by deallocating arrays.

Authors: A Al-Refaie

Date: 2017

Definition at line 103 of file Contracted_Symbolic_Module.f90.

◆ estimate_synchronize_cost()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::estimate_synchronize_cost ( class(contractedsymbolicelementvector) this )

Definition at line 89 of file Contracted_Symbolic_Module.f90.

◆ expand_array()

procedure, private Contracted_Symbolic_module::ContractedSymbolicElementVector::expand_array ( class(contractedsymbolicelementvector) this )

private

This is the 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 101 of file Contracted_Symbolic_Module.f90.

◆ get_coeff_and_integral()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::get_coeff_and_integral	(	class(contractedsymbolicelementvector), intent(in)	this,
		integer, intent(in)	idx,
		real(wp), dimension(this % num_states_1, this % num_states_2), intent(out)	coeff,
		integer(longint), dimension(:), intent(out)	label )

Get both label and coeffcient at specific index.

Authors: A Al-Refaie

Date: 2017

Definition at line 92 of file Contracted_Symbolic_Module.f90.

◆ get_coefficient()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::get_coefficient	(	class(contractedsymbolicelementvector)	this,
		integer, intent(in)	idx,
		integer, intent(in)	n1,
		integer, intent(in)	n2 )

Get coefficient at specific index.

Authors: A Al-Refaie

Date: 2017

Definition at line 91 of file Contracted_Symbolic_Module.f90.

◆ get_integral_label()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::get_integral_label	(	class(contractedsymbolicelementvector)	this,
		integer, intent(in)	idx )

Get integral label at specific index.

Authors: A Al-Refaie

Date: 2017

Definition at line 87 of file Contracted_Symbolic_Module.f90.

◆ get_num_targets_sym1()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::get_num_targets_sym1 ( class(contractedsymbolicelementvector) this )

Definition at line 94 of file Contracted_Symbolic_Module.f90.

◆ get_num_targets_sym2()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::get_num_targets_sym2 ( class(contractedsymbolicelementvector) this )

Definition at line 95 of file Contracted_Symbolic_Module.f90.

◆ get_size()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::get_size ( class(contractedsymbolicelementvector) this )

Returns the number of symbolic elements stored.

Authors: A Al-Refaie

Date: 2017

Definition at line 93 of file Contracted_Symbolic_Module.f90.

◆ insert_ijklm_symbol()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::insert_ijklm_symbol	(	class(contractedsymbolicelementvector)	this,
		integer, intent(in)	i,
		integer, intent(in)	j,
		integer, intent(in)	k,
		integer, intent(in)	l,
		integer, intent(in)	m,
		real(wp), dimension(this % num_states_1, this % num_states_2), intent(in)	coeffs,
		logical, intent(in), optional	check_same_ )

Insert unpacked integral labels.

Authors: A Al-Refaie

Date: 2017

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]	coeffs	The integral coefficient
[in]	check_same_	Deprecated, orginally used to debug but now does nothing

Definition at line 81 of file Contracted_Symbolic_Module.f90.

◆ insert_symbol()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::insert_symbol	(	class(contractedsymbolicelementvector)	this,
		integer(longint), dimension(nidx), intent(in)	integral_label,
		real(wp), dimension(this % num_states_1, this % num_states_2), intent(in)	coeffs,
		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]	coeffs	The integral coefficient
[in]	check_same_	Deprecated, orginally used to debug but now does nothing

Definition at line 82 of file Contracted_Symbolic_Module.f90.

◆ is_empty()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::is_empty ( class(contractedsymbolicelementvector) this )

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

Authors: A Al-Refaie

Date: 2017

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

Definition at line 84 of file Contracted_Symbolic_Module.f90.

◆ modify_coeff()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::modify_coeff	(	class(contractedsymbolicelementvector)	this,
		integer, intent(in)	idx,
		real(wp)	coeff )

Definition at line 90 of file Contracted_Symbolic_Module.f90.

◆ print()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::print ( class(contractedsymbolicelementvector) this )

Print currently stored symbols.

Authors: A Al-Refaie

Date: 2017

Definition at line 98 of file Contracted_Symbolic_Module.f90.

◆ reduce_symbols()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::reduce_symbols	(	class(contractedsymbolicelementvector)	this,
		class(contractedsymbolicelementvector), intent(in)	rhs )

Definition at line 97 of file Contracted_Symbolic_Module.f90.

◆ remove_symbol_at()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::remove_symbol_at	(	class(contractedsymbolicelementvector)	this,
		integer, intent(in)	idx )

Removes an integral and coefficient, never been used and pretty much useless.

Authors: A Al-Refaie

Date: 2017

Definition at line 83 of file Contracted_Symbolic_Module.f90.

◆ synchronize_symbols()

procedure, public Contracted_Symbolic_module::ContractedSymbolicElementVector::synchronize_symbols ( class(contractedsymbolicelementvector) this )

Definition at line 88 of file Contracted_Symbolic_Module.f90.

◆ synchronize_symbols_II()

procedure, private Contracted_Symbolic_module::ContractedSymbolicElementVector::synchronize_symbols_II

private

Definition at line 105 of file Contracted_Symbolic_Module.f90.

Member Data Documentation

◆ coeffs

real(wp), dimension(:,:,:), allocatable Contracted_Symbolic_module::ContractedSymbolicElementVector::coeffs

The coefficients of the integral.

Definition at line 66 of file Contracted_Symbolic_Module.f90.

◆ constructed

logical Contracted_Symbolic_module::ContractedSymbolicElementVector::constructed = .false.

Whether this class has been constructed.

Definition at line 69 of file Contracted_Symbolic_Module.f90.

◆ electron_integral

integer(longint), dimension(:,:), allocatable Contracted_Symbolic_module::ContractedSymbolicElementVector::electron_integral

private

The packed integral storage.

Definition at line 65 of file Contracted_Symbolic_Module.f90.

◆ expand_size

integer Contracted_Symbolic_module::ContractedSymbolicElementVector::expand_size = 100

How much we have to expand each.

Definition at line 74 of file Contracted_Symbolic_Module.f90.

◆ max_capacity

integer Contracted_Symbolic_module::ContractedSymbolicElementVector::max_capacity = 0

The number of free slots in the array.

Definition at line 73 of file Contracted_Symbolic_Module.f90.

◆ n

integer Contracted_Symbolic_module::ContractedSymbolicElementVector::n = 0

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

Definition at line 68 of file Contracted_Symbolic_Module.f90.

◆ num_states_1

integer Contracted_Symbolic_module::ContractedSymbolicElementVector::num_states_1 = 0

Definition at line 71 of file Contracted_Symbolic_Module.f90.

◆ num_states_2

integer Contracted_Symbolic_module::ContractedSymbolicElementVector::num_states_2 = 0

Definition at line 72 of file Contracted_Symbolic_Module.f90.

◆ threshold

real(wp) Contracted_Symbolic_module::ContractedSymbolicElementVector::threshold = 0.0

The integral threshold.

Definition at line 70 of file Contracted_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/Contracted_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()

◆ estimate_synchronize_cost()

◆ expand_array()

◆ get_coeff_and_integral()

◆ get_coefficient()

◆ get_integral_label()

◆ get_num_targets_sym1()

◆ get_num_targets_sym2()

◆ get_size()

◆ insert_ijklm_symbol()

◆ insert_symbol()

◆ is_empty()

◆ modify_coeff()

◆ print()

◆ reduce_symbols()

◆ remove_symbol_at()

◆ synchronize_symbols()

◆ synchronize_symbols_II()

Member Data Documentation

◆ coeffs

◆ constructed

◆ electron_integral

◆ expand_size

◆ max_capacity

◆ n

◆ num_states_1

◆ num_states_2

◆ threshold