contracted_hamiltonian_module Module Reference

Contracted Hamiltonian module. More...

Data Types
type	contracted_hamiltonian
	Computation of Hamiltonian. More...

Functions/Subroutines
subroutine	initialize_contracted_hamiltonian (this, rmat_ci)
	Initializes the contracted hamiltonian and supplies target coefficients. More...
subroutine	build_contracted_hamiltonian (this, matrix_elements)
	Builds the Contracted Hamiltonian class by class. More...
subroutine	evaluate_class_1 (this, i1, num_targets, matrix_elements)
	Builds the class 1 part of the matrix. More...
subroutine	evaluate_class_2 (this, matrix_elements)
	Builds the class 2 part of the matrix. More...
subroutine	evaluate_class_3 (this, i1, num_targets, matrix_elements)
	Builds the class 3 part of the matrix. More...
subroutine	evaluate_class_4 (this, i1, num_states, l1, matrix_elements)
	Builds the class 4 part of the matrix. More...
subroutine	evaluate_class_5 (this, i1, num_target_1, i2, num_target_2, matrix_elements)
	Builds the class 5 part of the matrix. More...
subroutine	evaluate_class_6 (this, i1, num_target_1, i2, num_target_2, matrix_elements)
	Builds the class 6 part of the matrix. More...
subroutine	evaluate_class_7 (this, i1, num_target_1, i2, num_target_2, matrix_elements)
	Builds the class 7 part of the matrix. More...
subroutine	evaluate_class_8 (this, matrix_elements)
	Builds the class 8 part of the matrix. More...
subroutine	evaluate_class_2_and_8 (this, matrix_elements)
	Builds both the class 2 and class 8 (Pure L2) parts of the matrix elements. More...
subroutine	compute_matrix_ij (this, i1, n1, j1, i2, n2, j2, i, j)
	Finds the starting matrix index for paticular target symmetries and target states. More...
subroutine	expand_diagonal (this, continuum_orbital, master_prototype, j1, expanded_prototype)
	Deprecated. More...
subroutine	expand_off_diagonal (this, continuum_orbital_a, continuum_orbital_b, master_prototype, ja, jb, expanded_prototype)
	Deprecated. More...
subroutine	expand_continuum_l2 (this, continuum_orbital, master_prototype, j1, expanded_prototype)
	Deprecated. More...
subroutine	expand_off_diagonal_general (this, continuum_orbital_a, continuum_orbital_b, master_prototype, ja, jb, expanded_prototype)
	Deprecated. More...
subroutine	expand_diagonal_eval (this, continuum_orbital, master_prototype, j1, mat_coeffs)
	Expands the diagonal prototype symbols and evaluates for a single matrix element for co-ordiate (j1) More...
subroutine	contr_expand_diagonal_eval (this, continuum_orbital, master_prototype, j1, mat_coeffs)
	Expands the diagonal prototype symbols and evaluates for a single matrix element for co-ordiate (j1) More...
subroutine	expand_continuum_l2_eval (this, continuum_orbital, master_prototype, j1, mat_coeffs)
	Expands the continuum-L2 prototype symbols and evaluates for a single matrix element for co-ordinate (j1),L2. More...
subroutine	contr_expand_continuum_l2_eval (this, continuum_orbital, master_prototype, j1, mat_coeffs)
	Expands the continuum-L2 prototype symbols and evaluates for a single matrix element for co-ordinate (j1),L2. More...
subroutine	expand_off_diagonal_eval (this, continuum_orbital_a, continuum_orbital_b, master_prototype, ja, jb, mat_coeffs)
	Expands the off-diagonal same/similar symmetry prototype symbols and evaluates for a single matrix element for co-ordinate offset (ja,jb) More...
subroutine	contr_expand_off_diagonal_eval (this, continuum_orbital_a, continuum_orbital_b, master_prototype, ja, jb, mat_coeffs)
	Expands the off-diagonal same/similar symmetry prototype symbols and evaluates for a single matrix element for co-ordinate offset (ja,jb) More...
subroutine	expand_off_diagonal_gen_eval (this, continuum_orbital_a, continuum_orbital_b, master_prototype, ja, jb, mat_coeffs)
	Expands the off-diagonal generic prototype symbols and evaluates for a single matrix element for co-ordinate (ja,jb) More...
subroutine	reduce_prototypes (this, prototypes)
	(Not used) Compresses several prototypes into a single prototype at position 1 More...
integer function	get_starting_index (this, symmetry)
	Gets the starting index configuration state functions at a specific symmetry. More...
real(wp) function	get_target_coeff (this, i, m, n)
	Simply a wrapper to aid in clarity. More...
subroutine	fast_contract_class_1_3_diag (this, i1, num_targets, ido, temp_prototype, master_prototypes)
subroutine	fast_contract_class_1_3_offdiag (this, i1, num_targets, s1, s2, temp_prototype, master_prototypes)
subroutine	fast_contract_class_567 (this, i1, i2, num_targets1, num_targets2, s1, s2, temp_prototype, master_prototypes)

Detailed Description

Contracted Hamiltonian module.

Authors

A Al-Refaie

Date

2017

This module handles the calculation of the contracted scattering hamiltonian through the usage of the Contracted_Hamiltonian class. Eq. references refer to the paper by J. Tennyson: J. Phys B.: At. Mol. Opt. Phys. 29 (1996) 1817-1828

Note

30/01/2017 - Ahmed Al-Refaie: Initial Revision

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

Function/Subroutine Documentation

build_contracted_hamiltonian()

subroutine contracted_hamiltonian_module::build_contracted_hamiltonian ( class(contracted_hamiltonian)  this, class(basematrix), intent(inout)  matrix_elements  )

private

Builds the Contracted Hamiltonian class by class.

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to update.
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements.

Definition at line 154 of file Contracted_Hamiltonian_module.f90.

compute_matrix_ij()

subroutine contracted_hamiltonian_module::compute_matrix_ij ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  n1, integer, intent(in)  j1, integer, intent(in)  i2, integer, intent(in)  n2, integer, intent(in)  j2, integer, intent(out)  i, integer, intent(out)  j  )

private

Finds the starting matrix index for paticular target symmetries and target states.

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	i1	Target symmetry 1
[in]	n1	Target state of target symmetry 1
[in]	j1	Continuum orbital of Target state of target symmetry 1
[in]	i2	Target symmetry 2
[in]	n2	Target state of target symmetry 2
[in]	j2	Continuum orbital of Target state of target symmetry 2
[out]	i	Resultant matrix co-ordinate i
[out]	j	Resultant matrix co-ordinate j

Definition at line 1783 of file Contracted_Hamiltonian_module.f90.

contr_expand_continuum_l2_eval()

subroutine contracted_hamiltonian_module::contr_expand_continuum_l2_eval ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital, class(contractedsymbolicelementvector), intent(in)  master_prototype, integer, intent(in)  j1, real(wp), dimension(:), intent(out)  mat_coeffs  )

private

Expands the continuum-L2 prototype symbols and evaluates for a single matrix element for co-ordinate (j1),L2.

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	continuum_orbital	Prototype continuum orbital
[in]	master_prototype	Prototype symbolic elements to be expanded
[in]	j1	Desired continuum orbital
[out]	mat_coeffs	Output array for the matrix element.

Definition at line 2224 of file Contracted_Hamiltonian_module.f90.

contr_expand_diagonal_eval()

subroutine contracted_hamiltonian_module::contr_expand_diagonal_eval ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital, type(contractedsymbolicelementvector), intent(in)  master_prototype, integer, intent(in)  j1, real(wp), dimension(:,:), intent(out)  mat_coeffs  )

private

Expands the diagonal prototype symbols and evaluates for a single matrix element for co-ordiate (j1)

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	continuum_orbital	Prototype continuum orbital
[in]	master_prototype	Prototype symbolic elements to be expanded
[in]	j1	Desired continuum orbital
[out]	mat_coeffs	Output array for the matrix element.

Definition at line 2084 of file Contracted_Hamiltonian_module.f90.

contr_expand_off_diagonal_eval()

subroutine contracted_hamiltonian_module::contr_expand_off_diagonal_eval ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital_a, integer, intent(in)  continuum_orbital_b, class(contractedsymbolicelementvector), intent(in)  master_prototype, integer, intent(in)  ja, integer, intent(in)  jb, real(wp), dimension(:,:), intent(out)  mat_coeffs  )

private

Expands the off-diagonal same/similar symmetry prototype symbols and evaluates for a single matrix element for co-ordinate offset (ja,jb)

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	continuum_orbital_a	Prototype continuum orbital for target symmetry a
[in]	continuum_orbital_b	Prototype continuum orbital for target symmetry b
[in]	master_prototype	Prototype symbolic elements to be expanded
[in]	ja	Desired continuum orbital of target symmetry a
[in]	jb	Desired continuum orbital of target symmetry b
[out]	mat_coeffs	Output array for the matrix element.

Definition at line 2365 of file Contracted_Hamiltonian_module.f90.

evaluate_class_1()

subroutine contracted_hamiltonian_module::evaluate_class_1 ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  num_targets, class(basematrix), intent(inout)  matrix_elements  )

private

Builds the class 1 part of the matrix.

Authors

A Al-Refaie

Date

2017

This relates to the building of diagonal elements of the target states with the same target symmetries.

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	i1	The target symmetry.
[in]	num_targets	The number of target states withing the symmetry.
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements.

These are the contracted prototypes for each combination of target states

This stores te resultant slater rule calculation of prototypes before contracting for each state

The starting matrix index for each target state combination

The number of target state combinations

The total number of configurations with this target symmetry

CSF indicies

Definition at line 356 of file Contracted_Hamiltonian_module.f90.

evaluate_class_2()

subroutine contracted_hamiltonian_module::evaluate_class_2 ( class(contracted_hamiltonian)  this, class(basematrix), intent(inout)  matrix_elements  )

private

Builds the class 2 part of the matrix.

Authors

A Al-Refaie

Date

2017

This has be deprecated, instead class 2 and 8 have been combined into a faster method.

Parameters

[in,out]	this	Hamiltonian object to query.
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements.

Definition at line 565 of file Contracted_Hamiltonian_module.f90.

evaluate_class_2_and_8()

subroutine contracted_hamiltonian_module::evaluate_class_2_and_8 ( class(contracted_hamiltonian)  this, class(basematrix), intent(inout)  matrix_elements  )

private

Builds both the class 2 and class 8 (Pure L2) parts of the matrix elements.

Authors

A Al-Refaie

Date

2017

This suborutine builds both the diagonal and off-diagonal elements of the L2 part of the matrix. It collapses the 2-dimensional loop into a one dimensional loop and then moves through the entire lower triangular portion o the matrix to calculate very quicky and in parallel (if mpi enabled) the matrix elements.

Parameters

[in,out]	this	Hamiltonian object to query.
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements.

Definition at line 1687 of file Contracted_Hamiltonian_module.f90.

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evaluate_class_3()

subroutine contracted_hamiltonian_module::evaluate_class_3 ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  num_targets, class(basematrix), intent(inout)  matrix_elements  )

private

Builds the class 3 part of the matrix.

Authors

A Al-Refaie

Date

2017

This relates to building the off-diagonal elements of the target states with the same target symmetries.

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	i1	The target symmetry.
[in]	num_targets	The number of target states withing the symmetry.
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements.

These are the contracted prototypes for each combination of target states

This stores te resultant slater rule calculation of prototypes before contracting for each state

The starting matrix index for each target state combination

The number of target state combinations

The total number of configurations with this target symmetry

CSF indicies

Definition at line 614 of file Contracted_Hamiltonian_module.f90.

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evaluate_class_4()

subroutine contracted_hamiltonian_module::evaluate_class_4 ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  num_states, integer, intent(in)  l1, class(basematrix), intent(inout)  matrix_elements  )

private

Builds the class 4 part of the matrix.

Authors

A Al-Refaie

Date

2017

This relates to building the target-L2 off-diagonal elements of the hamiltonian.

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	i1	The target symmetry
[in]	num_states	The number of target states withing the symmetry
[in]	l1	The index to the L2 function
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements

Definition at line 862 of file Contracted_Hamiltonian_module.f90.

evaluate_class_5()

subroutine contracted_hamiltonian_module::evaluate_class_5 ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  num_target_1, integer, intent(in)  i2, integer, intent(in)  num_target_2, class(basematrix), intent(inout)  matrix_elements  )

private

Builds the class 5 part of the matrix.

Authors

A Al-Refaie

Date

2017

This relates to building the 'diagonal' off-diagonal elements of the hamiltonian of differing target symmetries but same continua symmetry.

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	i1	Target symmetry 1
[in]	num_target_1	The number of target states within target symmetry 1
[in]	i2	Target symmetry 2
[in]	num_target_2	The number of target states within target symmetry 2
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements

Contracted prototypes for each target state combination

Starting index for each

Temporary storage of Slater rule calculations

Configuration and target state variables

Number of continuum orbitals

Counts for number of configurations of target symmetry 1,2 and in total TS1*TS2

Current continuum orbital

Target coefficient and matrix coefficient

Definition at line 1007 of file Contracted_Hamiltonian_module.f90.

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evaluate_class_6()

subroutine contracted_hamiltonian_module::evaluate_class_6 ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  num_target_1, integer, intent(in)  i2, integer, intent(in)  num_target_2, class(basematrix), intent(inout)  matrix_elements  )

private

Builds the class 6 part of the matrix.

Authors

A Al-Refaie

Date

2017

This relates to building the off-diagonal elements of the hamiltonian of differing target symmetries but same continua symmetry.

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	i1	Target symmetry 1
[in]	num_target_1	The number of target states within target symmetry 1
[in]	i2	Target symmetry 2
[in]	num_target_2	The number of target states within target symmetry 2
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements.

Contracted prototypes for each target state combination

Starting index for each

Temporary storage of Slater rule calculations

Configuration and target state variables

Number of continuum orbitals

Counts for number of configurations of target symmetry 1,2 and in total TS1*TS2

Current continuum orbital for target symmetry 1 and 2

Target coefficient and matrix coefficient

Definition at line 1210 of file Contracted_Hamiltonian_module.f90.

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evaluate_class_7()

subroutine contracted_hamiltonian_module::evaluate_class_7 ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  num_target_1, integer, intent(in)  i2, integer, intent(in)  num_target_2, class(basematrix), intent(inout)  matrix_elements  )

private

Builds the class 7 part of the matrix.

Authors

A Al-Refaie

Date

2017

This relates to building the off-diagonal elements of the hamiltonian of differing target symmetries and continua symmetry

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	i1	Target symmetry 1
[in]	num_target_1	The number of target states within target symmetry 1
[in]	i2	Target symmetry 2
[in]	num_target_2	The number of target states within target symmetry 2
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements

Definition at line 1418 of file Contracted_Hamiltonian_module.f90.

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evaluate_class_8()

subroutine contracted_hamiltonian_module::evaluate_class_8 ( class(contracted_hamiltonian)  this, class(basematrix), intent(inout)  matrix_elements  )

private

Builds the class 8 part of the matrix.

Authors

A Al-Refaie

Date

2017

Deprecated:

Now replaced with the fast class_2_and_8 combined subroutine.

Parameters

[in,out]	this	Hamiltonian object to query.
[out]	matrix_elements	A BaseMatrix object, stores the calculated elements

Definition at line 1629 of file Contracted_Hamiltonian_module.f90.

expand_continuum_l2()

subroutine contracted_hamiltonian_module::expand_continuum_l2 ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital, class(symbolicelementvector), intent(in)  master_prototype, integer, intent(in)  j1, class(symbolicelementvector), intent(in)  expanded_prototype  )

private

Deprecated.

Definition at line 1914 of file Contracted_Hamiltonian_module.f90.

expand_continuum_l2_eval()

subroutine contracted_hamiltonian_module::expand_continuum_l2_eval ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital, class(symbolicelementvector), dimension(:), intent(in)  master_prototype, integer, intent(in)  j1, real(wp), dimension(:), intent(out)  mat_coeffs  )

private

Expands the continuum-L2 prototype symbols and evaluates for a single matrix element for co-ordinate (j1),L2.

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	continuum_orbital	Prototype continuum orbital
[in]	master_prototype	Prototype symbolic elements to be expanded
[in]	j1	Desired continuum orbital
[out]	mat_coeffs	Output array for the matrix element.

Definition at line 2161 of file Contracted_Hamiltonian_module.f90.

expand_diagonal()

subroutine contracted_hamiltonian_module::expand_diagonal ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital, class(symbolicelementvector), intent(in)  master_prototype, integer, intent(in)  j1, class(symbolicelementvector), intent(in)  expanded_prototype  )

private

Deprecated.

Definition at line 1819 of file Contracted_Hamiltonian_module.f90.

expand_diagonal_eval()

subroutine contracted_hamiltonian_module::expand_diagonal_eval ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital, type(symbolicelementvector), dimension(:), intent(in)  master_prototype, integer, intent(in)  j1, real(wp), dimension(:), intent(out)  mat_coeffs  )

private

Expands the diagonal prototype symbols and evaluates for a single matrix element for co-ordiate (j1)

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	continuum_orbital	Prototype continuum orbital
[in]	master_prototype	Prototype symbolic elements to be expanded
[in]	j1	Desired continuum orbital
[out]	mat_coeffs	Output array for the matrix element.

Definition at line 2011 of file Contracted_Hamiltonian_module.f90.

expand_off_diagonal()

subroutine contracted_hamiltonian_module::expand_off_diagonal ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital_a, integer, intent(in)  continuum_orbital_b, class(symbolicelementvector), intent(in)  master_prototype, integer, intent(in)  ja, integer, intent(in)  jb, class(symbolicelementvector), intent(in)  expanded_prototype  )

private

Deprecated.

Definition at line 1866 of file Contracted_Hamiltonian_module.f90.

expand_off_diagonal_eval()

subroutine contracted_hamiltonian_module::expand_off_diagonal_eval ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital_a, integer, intent(in)  continuum_orbital_b, class(symbolicelementvector), dimension(:), intent(in)  master_prototype, integer, intent(in)  ja, integer, intent(in)  jb, real(wp), dimension(:), intent(out)  mat_coeffs  )

private

Expands the off-diagonal same/similar symmetry prototype symbols and evaluates for a single matrix element for co-ordinate offset (ja,jb)

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	continuum_orbital_a	Prototype continuum orbital for target symmetry a
[in]	continuum_orbital_b	Prototype continuum orbital for target symmetry b
[in]	master_prototype	Prototype symbolic elements to be expanded
[in]	ja	Desired continuum orbital of target symmetry a
[in]	jb	Desired continuum orbital of target symmetry b
[in]	mat_coeffs	Output array for the matrix element.

Definition at line 2289 of file Contracted_Hamiltonian_module.f90.

expand_off_diagonal_gen_eval()

subroutine contracted_hamiltonian_module::expand_off_diagonal_gen_eval ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital_a, integer, intent(in)  continuum_orbital_b, class(contractedsymbolicelementvector), intent(in)  master_prototype, integer, intent(in)  ja, integer, intent(in)  jb, real(wp), dimension(:,:), intent(out)  mat_coeffs  )

private

Expands the off-diagonal generic prototype symbols and evaluates for a single matrix element for co-ordinate (ja,jb)

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	continuum_orbital_a	Prototype continuum orbital for target symmetry a
[in]	continuum_orbital_b	Prototype continuum orbital for target symmetry b
[in]	master_prototype	Prototype symbolic elements to be expanded
[in]	ja	Desired continuum orbital of target symmetry a
[in]	jb	Desired continuum orbital of target symmetry b
[out]	mat_coeffs	Output array for the matrix element.

Definition at line 2447 of file Contracted_Hamiltonian_module.f90.

expand_off_diagonal_general()

subroutine contracted_hamiltonian_module::expand_off_diagonal_general ( class(contracted_hamiltonian)  this, integer, intent(in)  continuum_orbital_a, integer, intent(in)  continuum_orbital_b, class(symbolicelementvector), intent(in)  master_prototype, integer, intent(in)  ja, integer, intent(in)  jb, class(symbolicelementvector), intent(in)  expanded_prototype  )

private

Deprecated.

Definition at line 1952 of file Contracted_Hamiltonian_module.f90.

fast_contract_class_1_3_diag()

subroutine contracted_hamiltonian_module::fast_contract_class_1_3_diag ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  num_targets, integer, intent(in)  ido, class(symbolicelementvector), intent(in)  temp_prototype, class(symbolicelementvector), dimension(num_targets * (num_targets + 1) / 2), intent(in)  master_prototypes  )

private

Definition at line 2583 of file Contracted_Hamiltonian_module.f90.

fast_contract_class_1_3_offdiag()

subroutine contracted_hamiltonian_module::fast_contract_class_1_3_offdiag ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  num_targets, integer, intent(in)  s1, integer, intent(in)  s2, class(symbolicelementvector), intent(in)  temp_prototype, class(symbolicelementvector), dimension(num_targets * (num_targets + 1) / 2), intent(in)  master_prototypes  )

private

Definition at line 2635 of file Contracted_Hamiltonian_module.f90.

fast_contract_class_567()

subroutine contracted_hamiltonian_module::fast_contract_class_567 ( class(contracted_hamiltonian)  this, integer, intent(in)  i1, integer, intent(in)  i2, integer, intent(in)  num_targets1, integer, intent(in)  num_targets2, integer, intent(in)  s1, integer, intent(in)  s2, class(symbolicelementvector), intent(in)  temp_prototype, class(symbolicelementvector), dimension(num_targets1, num_targets2), intent(in)  master_prototypes  )

private

Definition at line 2688 of file Contracted_Hamiltonian_module.f90.

get_starting_index()

integer function contracted_hamiltonian_module::get_starting_index ( class(contracted_hamiltonian), intent(in)  this, integer, intent(in)  symmetry  )

private

Gets the starting index configuration state functions at a specific symmetry.

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	symmetry	Target symmetry.

Returns

The starting CSF index for a given target symmetry

Definition at line 2548 of file Contracted_Hamiltonian_module.f90.

get_target_coeff()

real(wp) function contracted_hamiltonian_module::get_target_coeff ( class(contracted_hamiltonian), intent(in)  this, integer  i, integer  m, integer  n  )

private

Simply a wrapper to aid in clarity.

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	i	Target symmetry.
[in]	m	Target state.
[in]	n	Target configuration.

Returns

target coefficient

Definition at line 2573 of file Contracted_Hamiltonian_module.f90.

initialize_contracted_hamiltonian()

subroutine contracted_hamiltonian_module::initialize_contracted_hamiltonian ( class(contracted_hamiltonian)  this, class(target_rmat_ci), dimension(:), intent(in), target  rmat_ci  )

private

Initializes the contracted hamiltonian and supplies target coefficients.

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Hamiltonian object to update.
[in]	rmat_ci	Our Target_RMat_CI array containing the cofficients.

Definition at line 128 of file Contracted_Hamiltonian_module.f90.

reduce_prototypes()

subroutine contracted_hamiltonian_module::reduce_prototypes ( class(contracted_hamiltonian), intent(in)  this, class(symbolicelementvector), dimension(:), intent(in)  prototypes  )

private

(Not used) Compresses several prototypes into a single prototype at position 1

Authors

A Al-Refaie

Date

2017

To be used for the OpenMP implementation by combining multiple symbols.

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	prototypes	A symbolic prototype array to be compressed.

Definition at line 2522 of file Contracted_Hamiltonian_module.f90.