Base Hamiltonian module. More...

Data Types
type	basehamiltonian
	This is an abstract class that contains the majority of functionality required to construct hamiltonians. More...

interface	generic_build
	Main build routine of the hamiltonian. More...

Functions/Subroutines
subroutine	construct_base_hamiltonian (this, option, csfs, orbitals, integral)
	Constructs the hamiltonain object and provides all the various componenets required for building. More...

subroutine	slater_rules (this, csf_a, csf_b, sym_elements, flag, job_)
	Performs Slater rules and returns symbolic elements. More...

subroutine	handle_two_pair (this, dtrs, coeff, sym_element, flag)
	Handles if there are two pairs of spin orbitals that differ. More...

subroutine	handle_one_pair (this, dtrs, coeff, sym_element, csf, flag)
	Handles if there are one pair of spin orbitals that differ. More...

subroutine	handle_same (this, dtrs, coeff, sym_element, csf, flag)
	Handles if there are no differences between spin orbitals. More...

real(wp) function	evaluate_integrals_singular (this, label, coeff, dummy_orb)
	Evaluates a single integral from labels and also checks for dummy orbitals. More...

real(wp) function	evaluate_integrals (this, symbolic_elements, dummy_orb)
	Evaluates all integrals from a list of symbolic elements. More...

logical function	my_job (this)
	Used by the easy MPI parallelization of slater loops. More...

integer function	fast_slat (rep1, rep2, fin1, fin2, num_rep1, num_rep2, spin_orbs, tot_num_spin_orbs)
	? More...

Detailed Description

Base Hamiltonian module.

Authors: A Al-Refaie

Date: 2017

Provides an abstract hamiltonian class that has built in functionalities for all inherited hamiltonians.

Todo:: Rewrite the idiag = 0 matrix evaluation into a more easily handled form and chenge variable naming to be less confusing.

Note: 30/01/2017 - Ahmed Al-Refaie: Initial documentation version; 16/01/2019 - Jakub Benda: Unifom coding style and expanded documentation.

Function/Subroutine Documentation

◆ construct_base_hamiltonian()

subroutine hamiltonian_module::construct_base_hamiltonian	(	class(basehamiltonian), intent(inout)	this,
		class(options), intent(in), target	option,
		class(csfobject), dimension(:), intent(in), target	csfs,
		class(orbitaltable), intent(in), target	orbitals,
		class(baseintegral), intent(in), target	integral
	)

Constructs the hamiltonain object and provides all the various componenets required for building.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to update.
[in]	option	An Options class containing run constants
[in]	csfs	An array of configuration state functions
[in]	orbitals	An initialized Orbitals class
[in]	integral	A BaseIntegral class for evaluating symbols

Definition at line 121 of file Hamiltonian_module.f90.

◆ evaluate_integrals()

real(wp) function hamiltonian_module::evaluate_integrals	(	class(basehamiltonian), intent(inout)	this,
		class(symbolicelementvector), intent(in)	symbolic_elements,
		integer, intent(in)	dummy_orb
	)

Evaluates all integrals from a list of symbolic elements.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to update.
[in]	symbolic_elements	Symbolic elements to be evaluated.
[in]	dummy_orb	Check wheter to ignore the integral if it contains a dummy orbital of this value.

Returns: Total evaluated integrals from symbols.

Definition at line 457 of file Hamiltonian_module.f90.

◆ evaluate_integrals_singular()

real(wp) function hamiltonian_module::evaluate_integrals_singular	(	class(basehamiltonian), intent(inout)	this,
		integer(longint), dimension(2), intent(in)	label,
		real(wp), intent(in)	coeff,
		integer, intent(in)	dummy_orb
	)

Evaluates a single integral from labels and also checks for dummy orbitals.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to update.
[in]	label	A packed integral label
[in]	coeff	The computed coefficients from the Slater rules
[in]	dummy_orb	Check wheter to ignore the integral if it contains a dummy orbital of this value

Returns: Evaluated integral

Definition at line 413 of file Hamiltonian_module.f90.

◆ fast_slat()

integer function hamiltonian_module::fast_slat	(	integer, dimension(num_rep1), intent(in)	rep1,
		integer, dimension(num_rep2), intent(in)	rep2,
		integer, dimension(num_rep1), intent(in)	fin1,
		integer, dimension(num_rep2), intent(in)	fin2,
		integer, intent(in)	num_rep1,
		integer, intent(in)	num_rep2,
		integer, dimension(tot_num_spin_orbs), intent(inout)	spin_orbs,
		integer, intent(in)	tot_num_spin_orbs
	)

?

Authors: A Al-Refaie

Date: 2017

Deprecated:: No longer used.

Definition at line 504 of file Hamiltonian_module.f90.

◆ handle_one_pair()

subroutine hamiltonian_module::handle_one_pair	(	class(basehamiltonian)	this,
		integer, dimension(4), intent(inout)	dtrs,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	sym_element,
		class(csforbital), intent(in)	csf,
		integer, intent(in)	flag
	)

Handles if there are one pair of spin orbitals that differ.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	dtrs	A 4 element array of slater determinants
[in]	coeff	The computed coefficients from the Slater rules
[in]	csf	The first CSFs determinant
[out]	sym_element	Resulting symbolic elements
[in]	flag	Whether we are doing the diagonal or not

Definition at line 258 of file Hamiltonian_module.f90.

◆ handle_same()

subroutine hamiltonian_module::handle_same	(	class(basehamiltonian)	this,
		integer, dimension(4), intent(inout)	dtrs,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	sym_element,
		class(csforbital), intent(in)	csf,
		integer, intent(in)	flag
	)

Handles if there are no differences between spin orbitals.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	dtrs	A 4 element array of slater determinants
[in]	coeff	The computed coefficients from the Slater rules
[in]	csf	The first CSFs determinant
[out]	sym_element	Resulting symbolic elements
[in]	flag	Whether we are doing the diagonal or not

Definition at line 345 of file Hamiltonian_module.f90.

◆ handle_two_pair()

subroutine hamiltonian_module::handle_two_pair	(	class(basehamiltonian)	this,
		integer, dimension(4), intent(in)	dtrs,
		real(wp), intent(in)	coeff,
		class(symbolicelementvector)	sym_element,
		integer, intent(in)	flag
	)

Handles if there are two pairs of spin orbitals that differ.

Authors: A Al-Refaie

Date: 2017

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	dtrs	A 4 element array of slater determinants that differ.
[in]	coeff	The computed coefficients from the Slater rules.
[out]	sym_element	Resulting symbolic elements.
[in]	flag	Whether we are doing the diagonal or not.

Definition at line 232 of file Hamiltonian_module.f90.

◆ my_job()

logical function hamiltonian_module::my_job ( class(basehamiltonian) this )

Used by the easy MPI parallelization of slater loops.

Definition at line 479 of file Hamiltonian_module.f90.

◆ slater_rules()

subroutine hamiltonian_module::slater_rules	(	class(basehamiltonian), intent(in)	this,
		class(csfobject), intent(in)	csf_a,
		class(csfobject), intent(in)	csf_b,
		class(symbolicelementvector), intent(inout)	sym_elements,
		integer, intent(in)	flag,
		logical, intent(in), optional	job_
	)

Performs Slater rules and returns symbolic elements.

Authors: A Al-Refaie

Date: 2017

Computes the Slater rules and adds them to the symbolic elements class that is provided. Additionaly has an automatic MPI mode by usage of the job_ = .true. keyword. Whilst not faster than manually unrolling a loop, it provides a quick and easy way to fairly effectively parallelize the loop. However this is not OpenMP compatible

Parameters

[in,out]	this	Hamiltonian object to query.
[in]	csf_a	First configuration state function to slater
[in]	csf_b	Second configuration state function to slater
[out]	sym_elements	Resulting smbolic elements
[in]	flag	Whether we are doing the diagonal or not
[in]	job_	Whether to use the 'easy' MPI split method

Definition at line 159 of file Hamiltonian_module.f90.

Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ construct_base_hamiltonian()

◆ evaluate_integrals()

◆ evaluate_integrals_singular()

◆ fast_slat()

◆ handle_one_pair()

◆ handle_same()

◆ handle_two_pair()

◆ my_job()

◆ slater_rules()