solutionhandler_module Module Reference

Solution handler module. More...

Data Types
type	solutionhandler
	Solution writer. More...

Functions/Subroutines
subroutine	construct (this, opts)
	Set up solution handler. More...
subroutine	destroy (this)
	Release resources. More...
subroutine	write_header_sol (this, option, integrals)
	Start writing eigenvector record. More...
subroutine	export_header_sol (this, option, integrals)
	Write basic information into a CI vector. More...
subroutine	shift_eigenvalues (this, output_eigenvalues, num_eigenpairs)
	Shift eigenvalues according to the NAMELIST input ESHIFT. More...
subroutine	write_eigenvalues (this, eigenvalues, diagonals, num_eigenpairs, vec_dimen)
	Save Hamiltonian eigen-energies to disk file. More...
subroutine	export_eigenvalues (this, eigenvalues, diagonals, num_eigenpairs, vec_dimen, ei, iphz)
	Write eigevalues and phases to supplied arrays. More...
subroutine	write_eigenvector (this, eigenvector, vec_dimen)
	Save Hamiltonian eigen-vectors to disk file. More...
subroutine	finalize_solutions_sol (this, option)
	Finalize writing the eigenvector disk file. More...

Detailed Description

Solution handler module.

Authors

A Al-Refaie

Date

2017

Manages the eigevalue and eigenvector output. These are passed to individual subroutines by the caller; solution handler itself contains just a little basic information.

Note

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

Function/Subroutine Documentation

construct()

subroutine solutionhandler_module::construct	(	class(solutionhandler)	this,
		class(options), intent(in)	opts
	)

Set up solution handler.

Authors

A Al-Refaie

Date

2017

Initialize internal parameters, most notably the number of the output unit.

Definition at line 89 of file SolutionHandler_module.f90.

destroy()

subroutine solutionhandler_module::destroy

(

class(solutionhandler), intent(inout)

this

)

Release resources.

Authors

J Benda

Date

2019

Release all allocated memory (phases and the CDENPROP data vector).

Definition at line 120 of file SolutionHandler_module.f90.

export_eigenvalues()

subroutine solutionhandler_module::export_eigenvalues	(	class(solutionhandler)	this,
		real(wp), dimension(num_eigenpairs), intent(in)	eigenvalues,
		real(wp), dimension(vec_dimen), intent(in)	diagonals,
		integer, intent(in)	num_eigenpairs,
		integer, intent(in)	vec_dimen,
		real(wp), dimension(:), allocatable	ei,
		integer, dimension(:), allocatable	iphz
	)

Write eigevalues and phases to supplied arrays.

Authors

A Al-Refaie

Date

2017

Copies (a subset of) eigenvalues and phases stored in the calling objecst to supplied arrays. This is used when preparing diagonalization data for processing in CDENPROP.

Definition at line 414 of file SolutionHandler_module.f90.

export_header_sol()

subroutine solutionhandler_module::export_header_sol	(	class(solutionhandler)	this,
		class(options), intent(in)	option,
		class(baseintegral), intent(in)	integrals
	)

Write basic information into a CI vector.

Authors

A Al-Refaie, J Benda

Date

2017 - 2019

Store general data related to the eigenvectors (like global quantum numbers, nuclear information and number of eigenvectors) to the provided CDENPROP data vector. This is used when passing data from MPI-SCATCI directly to the CDENPROP library.

Definition at line 244 of file SolutionHandler_module.f90.

finalize_solutions_sol()

subroutine solutionhandler_module::finalize_solutions_sol	(	class(solutionhandler)	this,
		class(options), intent(in)	option
	)

Finalize writing the eigenvector disk file.

Authors

J Benda

Date

2019

To avoid concurrent, conflicting accesses to the disk file in case that multiple datasets are to be written to it, by different processes, MPI-SCATCI uses a semaphore system. Once a process finishes writing its results into a dataset, it notifies the next process in line that wants to write to the same file unit (but into the subsequent dataset).

Definition at line 487 of file SolutionHandler_module.f90.

shift_eigenvalues()

subroutine solutionhandler_module::shift_eigenvalues	(	class(solutionhandler)	this,
		real(wp), dimension(num_eigenpairs), intent(inout)	output_eigenvalues,
		integer, intent(in)	num_eigenpairs
	)

Shift eigenvalues according to the NAMELIST input ESHIFT.

Authors

T Meltzer

Date

2020

Shift eigenvalues according to the NAMELIST input ESHIFT. This subroutine is called only when some of the energy_shifts is non-zero.

Definition at line 340 of file SolutionHandler_module.f90.

write_eigenvalues()

subroutine solutionhandler_module::write_eigenvalues	(	class(solutionhandler)	this,
		real(wp), dimension(num_eigenpairs), intent(in)	eigenvalues,
		real(wp), dimension(vec_dimen), intent(in)	diagonals,
		integer, intent(in)	num_eigenpairs,
		integer, intent(in)	vec_dimen
	)

Save Hamiltonian eigen-energies to disk file.

Authors

A Al-Refaie

Date

2017

Continues the output operation commenced in write_header_sol by writing the phase information, eigenvalues and diagonals(?).

Definition at line 372 of file SolutionHandler_module.f90.

write_eigenvector()

subroutine solutionhandler_module::write_eigenvector	(	class(solutionhandler)	this,
		real(wp), dimension(vec_dimen), intent(in)	eigenvector,
		integer, intent(in)	vec_dimen
	)

Save Hamiltonian eigen-vectors to disk file.

Authors

A Al-Refaie

Date

2017

Completes the output operation commenced in write_header_sol by writing the eigenvectors (one per a call).

Definition at line 452 of file SolutionHandler_module.f90.

write_header_sol()

subroutine solutionhandler_module::write_header_sol	(	class(solutionhandler)	this,
		class(options), intent(in)	option,
		class(baseintegral), intent(in)	integrals
	)

Start writing eigenvector record.

Authors

A Al-Refaie

Date

2017

Opens or rewinds the output file, positions it to the beginning of the requested record and writes basic information about the solution, excluding phase information, eigenvalues and eigenvectors.

Definition at line 145 of file SolutionHandler_module.f90.