Hamiltonian_module Module Reference

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.
subroutine	slater_rules (this, csf_a, csf_b, sym_elements, flag, job_)
	Performs Slater rules and returns symbolic elements.
subroutine	handle_two_pair (this, dtrs, coeff, sym_element, flag)
	Handles if there are two pairs of spin orbitals that differ.
subroutine	handle_one_pair (this, dtrs, coeff, sym_element, csf, flag)
	Handles if there are one pair of spin orbitals that differ.
subroutine	handle_same (this, dtrs, coeff, sym_element, csf, flag)
	Handles if there are no differences between spin orbitals.
real(wp) function	evaluate_integrals_singular (this, label, coeff, dummy_orb)
	Evaluates a single integral from labels and also checks for dummy orbitals.
real(wp) function	evaluate_integrals (this, symbolic_elements, dummy_orb)
	Evaluates all integrals from a list of symbolic elements.
logical function	my_job (this)
	Used by the easy MPI parallelization of slater loops.
integer function	fast_slat (rep1, rep2, fin1, fin2, num_rep1, num_rep2, spin_orbs, tot_num_spin_orbs)
	?

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 124 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 550 of file Hamiltonian_module.f90.

evaluate_integrals_singular()

real(wp) function Hamiltonian_module::evaluate_integrals_singular	(	class(basehamiltonian), intent(inout)	this,
		integer(longint), dimension(nidx), 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 423 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 597 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 263 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 350 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 237 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 572 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 164 of file Hamiltonian_module.f90.