Symbolic_module Module Reference

Symbolic module. More...

Data Types
type	SymbolicElementVector
	This class handles the storage symbolic elements. More...

Functions/Subroutines
integer function	bstree_compare (this, i, j, data)
	Compare two integral index sets.
subroutine	check_constructed (this)
	A simple class to check if this has been properly constructed.
subroutine	construct (this, threshold, initial_size)
	Constructs the class.
logical function	check_same_integral (this, integral, idx)
	A function to check whether the same integral label exists.
subroutine	insert_ijklm_symbol (this, i, j, k, l, m, coeff, check_same_)
	Insert unpacked integral labels.
subroutine	insert_symbol (this, integral_label, coeff, check_same_)
	Insert a packed integral symbol into the class.
subroutine	expand_array (this)
	Array expansion subroutine.
subroutine	add_symbols (this, rhs, alpha_)
	This inserts one symbolic vector into another scaled by a coefficient.
subroutine	synchronize_symbols (this)
logical function	check_bounds (this, i)
	Range check.
subroutine	remove_symbol_at (this, idx)
	Removes an integral and coefficient.
logical function	is_empty (this)
	Emptiness check.
subroutine	clear (this)
	Clear array.
subroutine	modify_coeff (this, idx, coeff)
	Update coeff with contribution.
integer(longint) function, dimension(nidx)	get_integral_label (this, idx)
	Get integral label at specific index.
real(wp) function	get_coefficient (this, idx)
	Get coefficient at specific index.
subroutine	get_coeff_and_integral (this, idx, coeff, label)
	Get both label and coeffcient at specific index.
integer function	get_size (this)
	Returns the number of symbolic elements stored.
subroutine	destroy (this)
	Cleans up the class by deallocating arrays.
subroutine	print_symbols (this)
	Print currently stored symbols.

Detailed Description

Symbolic module.

Authors

A Al-Refaie

Date

2017

This module handles the storage of symbolic elements produced from slater rules when integrating configuration state functions

Note

30/01/2017 - Ahmed Al-Refaie: Initial documentation Version.

16/01/2019 - Jakub Benda: Unifom coding style and expanded documentation.

22/02/2019 - Jakub Benda: Removed dependency on C++ std::map.

Function/Subroutine Documentation

add_symbols()

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

private

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 373 of file Symbolic_Module.f90.

bstree_compare()

integer function Symbolic_module::bstree_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 111 of file Symbolic_Module.f90.

check_bounds()

logical function Symbolic_module::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 449 of file Symbolic_Module.f90.

check_constructed()

subroutine Symbolic_module::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 137 of file Symbolic_Module.f90.

check_same_integral()

logical function Symbolic_module::check_same_integral ( class(symbolicelementvector), intent(in) this, integer(longint), dimension(nidx), intent(in), target integral, integer, intent(out) idx )

private

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 199 of file Symbolic_Module.f90.

clear()

subroutine Symbolic_module::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 512 of file Symbolic_Module.f90.

construct()

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

private

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 156 of file Symbolic_Module.f90.

destroy()

subroutine Symbolic_module::destroy

(

class(symbolicelementvector)

this

)

Cleans up the class by deallocating arrays.

Authors

A Al-Refaie

Date

2017

Definition at line 600 of file Symbolic_Module.f90.

expand_array()

subroutine Symbolic_module::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 316 of file Symbolic_Module.f90.

get_coeff_and_integral()

subroutine Symbolic_module::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 571 of file Symbolic_Module.f90.

get_coefficient()

real(wp) function Symbolic_module::get_coefficient	(	class(symbolicelementvector)	this,
		integer, intent(in)	idx )

Get coefficient at specific index.

Authors

A Al-Refaie

Date

2017

Definition at line 557 of file Symbolic_Module.f90.

get_integral_label()

integer(longint) function, dimension(nidx) Symbolic_module::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 542 of file Symbolic_Module.f90.

get_size()

integer function Symbolic_module::get_size

(

class(symbolicelementvector)

this

)

Returns the number of symbolic elements stored.

Authors

A Al-Refaie

Date

2017

Definition at line 589 of file Symbolic_Module.f90.

insert_ijklm_symbol()

subroutine Symbolic_module::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_ )

private

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 225 of file Symbolic_Module.f90.

insert_symbol()

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

private

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 257 of file Symbolic_Module.f90.

is_empty()

logical function Symbolic_module::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 497 of file Symbolic_Module.f90.

modify_coeff()

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

private

Update coeff with contribution.

Authors

A Al-Refaie

Date

2017

Add contribution to coeff at given index.

Definition at line 527 of file Symbolic_Module.f90.

print_symbols()

subroutine Symbolic_module::print_symbols

(

class(symbolicelementvector)

this

)

Print currently stored symbols.

Authors

A Al-Refaie

Date

2017

Definition at line 623 of file Symbolic_Module.f90.

remove_symbol_at()

subroutine Symbolic_module::remove_symbol_at ( class(symbolicelementvector) this, integer, intent(in) idx )

private

Removes an integral and coefficient.

Author

A Al-Refaie

Date

2017

Never been used and pretty much useless.

Definition at line 470 of file Symbolic_Module.f90.

synchronize_symbols()

subroutine Symbolic_module::synchronize_symbols ( class(symbolicelementvector) this )

private

Definition at line 393 of file Symbolic_Module.f90.