Target_RMat_CI_module Module Reference

Target Rmat CI module. More...

Data Types
type	Target_RMat_CI
	This class handles the storage of target CI coefficients. More...

Functions/Subroutines
subroutine	initialize_cirmat (this, set, nstat, num_csfs, phase_, core_energy)
	Sets up and allocates eigenvalues and eigenvectors.
subroutine	print_cirmat (this)
	Prints the eigen-energies of the target states stored.
subroutine	print_vecs (this)
	Print vectors to standard output.
real(wp) function	get_coefficient_CI (this, target_state, configuration_idx)
	Get the specific coefficient for a target state and configuration.
subroutine, public	read_ci_mat (option, cirmats)
	Reads the target coefficients from file.
subroutine	store_eigenvalues (this, eigenvalues, diagonals, num_eigenpairs, vec_dimen)
	Save eigenvalues from diagonalizer.
subroutine	store_eigenvector (this, eigenvector, vec_dimen)
	Save eigenvector from diagonalizer.
subroutine	export_eigenvalues (this, eigenvalues, diagonals, num_eigenpairs, vec_dimen, ei, iphz)
	To be overriden by derived types.
subroutine	modify_diagonal (this, value)
	Dummy subroutine.
subroutine	modify_L2_diagonal (this, value)
	Dummy subroutine.

Detailed Description

Target Rmat CI module.

Authors

A Al-Refaie

Date

2017

Handles the storage of the target coefficients for the contracted Hamiltonian.

Note

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

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

Function/Subroutine Documentation

export_eigenvalues()

subroutine Target_RMat_CI_module::export_eigenvalues ( class(target_rmat_ci) 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 )

private

To be overriden by derived types.

Authors

J Benda

Date

2018

This subroutine body was added so that Target_RMat_CI does not need to be abstract. Otherwise there were problems with compilation using non-Intel compilers.

Definition at line 287 of file Target_RMat_CI_module.f90.

get_coefficient_CI()

real(wp) function Target_RMat_CI_module::get_coefficient_CI ( class(target_rmat_ci) this, integer, intent(in) target_state, integer, intent(in) configuration_idx )

private

Get the specific coefficient for a target state and configuration.

Authors

A Al-Refaie

Date

2017

Parameters

[in]	this	Target CI object to query.
[in]	target_state	Which target state to get from.
[in]	configuration_idx	Which particular coefficient to get.

Returns

The resultant coefficient.

Definition at line 171 of file Target_RMat_CI_module.f90.

initialize_cirmat()

subroutine Target_RMat_CI_module::initialize_cirmat	(	class(target_rmat_ci)	this,
		integer, intent(in)	set,
		integer, intent(in)	nstat,
		integer, intent(in)	num_csfs,
		type(phase), intent(in), target	phase_,
		real(wp), intent(in)	core_energy )

Sets up and allocates eigenvalues and eigenvectors.

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Target CI object to initialize.
[in]	set	Which CI set this belongs to
[in]	nstat	Number of eigenpairs/target states
[in]	num_csfs	Size of the eigenvectors/number of ci coefficients per target state
[in]	phase_	Not used
[in]	core_energy	Core energy used for eigenvalue printing

Definition at line 89 of file Target_RMat_CI_module.f90.

modify_diagonal()

subroutine Target_RMat_CI_module::modify_diagonal ( class(target_rmat_ci), intent(in) this, real(wp), intent(inout) value )

private

Dummy subroutine.

Authors

A Al-Refaie

Date

2017

Has no effect.

Definition at line 303 of file Target_RMat_CI_module.f90.

modify_L2_diagonal()

subroutine Target_RMat_CI_module::modify_L2_diagonal ( class(target_rmat_ci), intent(in) this, real(wp), intent(inout) value )

private

Dummy subroutine.

Authors

A Al-Refaie

Date

2017

Has no effect.

Definition at line 320 of file Target_RMat_CI_module.f90.

print_cirmat()

subroutine Target_RMat_CI_module::print_cirmat ( class(target_rmat_ci) this )

private

Prints the eigen-energies of the target states stored.

Authors

A Al-Refaie

Date

2017

Definition at line 127 of file Target_RMat_CI_module.f90.

print_vecs()

subroutine Target_RMat_CI_module::print_vecs ( class(target_rmat_ci) this )

private

Print vectors to standard output.

Authors

A Al-Refaie

Date

2017

Definition at line 147 of file Target_RMat_CI_module.f90.

read_ci_mat()

subroutine, public Target_RMat_CI_module::read_ci_mat	(	class(options), intent(in)	option,
		class(target_rmat_ci), dimension(:), intent(inout)	cirmats )

Reads the target coefficients from file.

Authors

A Al-Refaie

Date

2017

Parameters

[in]	option	An initialized Options object.
[in]	cirmats	An allocated and initialized array of target CI objects.

Definition at line 187 of file Target_RMat_CI_module.f90.

store_eigenvalues()

subroutine Target_RMat_CI_module::store_eigenvalues ( class(target_rmat_ci) 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 )

private

Save eigenvalues from diagonalizer.

Authors

A Al-Refaie

Date

2017

Copy eigenvalues obtained by the diagonalizer to internal storage of Target_RMat_CI.

Definition at line 249 of file Target_RMat_CI_module.f90.

store_eigenvector()

subroutine Target_RMat_CI_module::store_eigenvector ( class(target_rmat_ci) this, real(wp), dimension(vec_dimen), intent(in) eigenvector, integer, intent(in) vec_dimen )

private

Save eigenvector from diagonalizer.

Authors

A Al-Refaie

Date

2017

Copy eigenvector obtained by the diagonalizer to internal storage of Target_RMat_CI.

Definition at line 269 of file Target_RMat_CI_module.f90.