DiagonalizerResult_module::DiagonalizerResult Type Reference

Output from diagonalization. More...

Public Member Functions
procedure(handle_eigenvalues), deferred, public	handle_eigenvalues (this, eigenvalues, diagonals, num_eigenpairs, vec_dimen)
procedure(handle_eigenvector), deferred, public	handle_eigenvector (this, eigenvector, vec_dimen)
procedure(export_eigenvalues), deferred, public	export_eigenvalues (this, eigenvalues, diagonals, num_eigenpairs, vec_dimen, ei, iphz)
procedure	export_header (this, option, integrals)
	Save eigenvector information internally.
procedure	write_header (this, option, integrals)
	Save eigenvector information to disk.
procedure	finalize_solutions (this, option)
	Finalize saving eigenvector information to disk.

Public Attributes
type(civect)	ci_vec
	Data structure for keeping the solution of the eigensystem.
integer	vector_storage = SAVE_CONTINUUM_COEFFS
integer	continuum_dimen

Detailed Description

Output from diagonalization.

Authors

A Al-Refaie

Date

2017

Base class for SolutionHandler_module::SolutionHandler and Target_RMat_CI_module::Target_RMat_CI. Can be used as a storage for the eigensolution when that is to be passed to CDENPROP.

Definition at line 48 of file DiagonalizerResult_module.f90.

Member Function/Subroutine Documentation

export_eigenvalues()

procedure(export_eigenvalues), deferred, public DiagonalizerResult_module::DiagonalizerResult::export_eigenvalues ( class(diagonalizerresult) 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 )

pure virtual

Definition at line 56 of file DiagonalizerResult_module.f90.

export_header()

procedure DiagonalizerResult_module::DiagonalizerResult::export_header	(	class(diagonalizerresult)	this,
		class(options), intent(in)	option,
		class(baseintegral), intent(in)	integrals )

Save eigenvector information internally.

Authors

J Benda

Date

2019

This dummy function is expected to be overridden by derived types that support passing the eigensolution to CDENPROP. This is used in SolutionHandler_module::SolutionHandler after the main diagonalization.

Definition at line 57 of file DiagonalizerResult_module.f90.

finalize_solutions()

procedure DiagonalizerResult_module::DiagonalizerResult::finalize_solutions	(	class(diagonalizerresult)	this,
		class(options), intent(in)	option )

Finalize saving eigenvector information to disk.

Authors

J Benda

Date

2019

This dummy function is expected to be overridden by derived types that support writing the eigensolution to disk file. This is used in SolutionHandler_module::SolutionHandler after the main diagonalization.

Definition at line 59 of file DiagonalizerResult_module.f90.

handle_eigenvalues()

procedure(handle_eigenvalues), deferred, public DiagonalizerResult_module::DiagonalizerResult::handle_eigenvalues ( class(diagonalizerresult) 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 )

pure virtual

Definition at line 54 of file DiagonalizerResult_module.f90.

handle_eigenvector()

procedure(handle_eigenvector), deferred, public DiagonalizerResult_module::DiagonalizerResult::handle_eigenvector ( class(diagonalizerresult) this, real(wp), dimension(vec_dimen), intent(in) eigenvector, integer, intent(in) vec_dimen )

pure virtual

Definition at line 55 of file DiagonalizerResult_module.f90.

write_header()

procedure DiagonalizerResult_module::DiagonalizerResult::write_header	(	class(diagonalizerresult)	this,
		class(options), intent(in)	option,
		class(baseintegral), intent(in)	integrals )

Save eigenvector information to disk.

Authors

J Benda

Date

2019

This dummy function is expected to be overridden by derived types that support writing the eigensolution to disk file. This is used in SolutionHandler_module::SolutionHandler after the main diagonalization.

Definition at line 58 of file DiagonalizerResult_module.f90.

Member Data Documentation

ci_vec

type(civect) DiagonalizerResult_module::DiagonalizerResult::ci_vec

Data structure for keeping the solution of the eigensystem.

Definition at line 49 of file DiagonalizerResult_module.f90.

continuum_dimen

integer DiagonalizerResult_module::DiagonalizerResult::continuum_dimen

Definition at line 52 of file DiagonalizerResult_module.f90.

vector_storage

integer DiagonalizerResult_module::DiagonalizerResult::vector_storage = SAVE_CONTINUUM_COEFFS

Definition at line 51 of file DiagonalizerResult_module.f90.

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

• /scratch.ssd/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/Diagonalizers/DiagonalizerResult_module.f90