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 => bstree_compare

procedure, public	construct

procedure, public	insert_ijklm_symbol

procedure, public	insert_symbol

procedure, public	remove_symbol_at

procedure, public	is_empty

procedure, public	clear

procedure, public	check_same_integral

procedure, public	get_integral_label

procedure, public	synchronize_symbols

procedure, public	estimate_synchronize_cost

procedure, public	modify_coeff

procedure, public	get_coefficient

procedure, public	get_coeff_and_integral

procedure, public	get_size

procedure, public	get_num_targets_sym1

procedure, public	get_num_targets_sym2

procedure, public	add_symbols

procedure, public	reduce_symbols

procedure, public	print => print_symbols

procedure, public	destroy

Private Member Functions
procedure, private	expand_array

procedure, private	check_bounds

procedure, private	check_constructed

procedure, private	synchronize_symbols_ii

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

real(wp), dimension(:,:,:), allocatable	coeffs
	The coefficients of the integral. More...

integer	n = 0
	Number of elements in the array of both the integral and coefficients. More...

logical	constructed = .false.
	Whether this class has been constructed. More...

real(wp)	threshold = 0.0
	The integral threshold. More...

integer	num_states_1 = 0

integer	num_states_2 = 0

integer	max_capacity = 0
	The number of free slots in the array. More...

integer	expand_size = 100
	How much we have to expand each. More...

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

Definition at line 96 of file Contracted_Symbolic_Module.f90.

◆ check_bounds()

procedure, private contracted_symbolic_module::contractedsymbolicelementvector::check_bounds

private

Definition at line 102 of file Contracted_Symbolic_Module.f90.

◆ check_constructed()

procedure, private contracted_symbolic_module::contractedsymbolicelementvector::check_constructed

private

Definition at line 104 of file Contracted_Symbolic_Module.f90.

◆ check_same_integral()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::check_same_integral

Definition at line 86 of file Contracted_Symbolic_Module.f90.

◆ clear()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::clear

Definition at line 85 of file Contracted_Symbolic_Module.f90.

◆ compare()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::compare

Definition at line 77 of file Contracted_Symbolic_Module.f90.

◆ construct()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::construct

Definition at line 80 of file Contracted_Symbolic_Module.f90.

◆ destroy()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::destroy

Definition at line 103 of file Contracted_Symbolic_Module.f90.

◆ estimate_synchronize_cost()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::estimate_synchronize_cost

Definition at line 89 of file Contracted_Symbolic_Module.f90.

◆ expand_array()

procedure, private contracted_symbolic_module::contractedsymbolicelementvector::expand_array

private

Definition at line 101 of file Contracted_Symbolic_Module.f90.

◆ get_coeff_and_integral()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::get_coeff_and_integral

Definition at line 92 of file Contracted_Symbolic_Module.f90.

◆ get_coefficient()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::get_coefficient

Definition at line 91 of file Contracted_Symbolic_Module.f90.

◆ get_integral_label()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::get_integral_label

Definition at line 87 of file Contracted_Symbolic_Module.f90.

◆ get_num_targets_sym1()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::get_num_targets_sym1

Definition at line 94 of file Contracted_Symbolic_Module.f90.

◆ get_num_targets_sym2()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::get_num_targets_sym2

Definition at line 95 of file Contracted_Symbolic_Module.f90.

◆ get_size()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::get_size

Definition at line 93 of file Contracted_Symbolic_Module.f90.

◆ insert_ijklm_symbol()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::insert_ijklm_symbol

Definition at line 81 of file Contracted_Symbolic_Module.f90.

◆ insert_symbol()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::insert_symbol

Definition at line 82 of file Contracted_Symbolic_Module.f90.

◆ is_empty()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::is_empty

Definition at line 84 of file Contracted_Symbolic_Module.f90.

◆ modify_coeff()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::modify_coeff

Definition at line 90 of file Contracted_Symbolic_Module.f90.

◆ print()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::print

Definition at line 98 of file Contracted_Symbolic_Module.f90.

◆ reduce_symbols()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::reduce_symbols

Definition at line 97 of file Contracted_Symbolic_Module.f90.

◆ remove_symbol_at()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::remove_symbol_at

Definition at line 83 of file Contracted_Symbolic_Module.f90.

◆ synchronize_symbols()

procedure, public contracted_symbolic_module::contractedsymbolicelementvector::synchronize_symbols

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

private

The coefficients of the integral.

Definition at line 66 of file Contracted_Symbolic_Module.f90.

◆ constructed

logical contracted_symbolic_module::contractedsymbolicelementvector::constructed = .false.

private

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

private

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

private

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

private

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

private

Definition at line 71 of file Contracted_Symbolic_Module.f90.

◆ num_states_2

integer contracted_symbolic_module::contractedsymbolicelementvector::num_states_2 = 0

private

Definition at line 72 of file Contracted_Symbolic_Module.f90.

◆ threshold

real(wp) contracted_symbolic_module::contractedsymbolicelementvector::threshold = 0.0

private

The integral threshold.

Definition at line 70 of file Contracted_Symbolic_Module.f90.

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

/home/jakub/Dokumenty/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/Hamiltonian/Contracted_Symbolic_Module.f90

Public Member Functions

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