CSF_module Module Reference

CSF module. More...

Data Types
type	CSFManager
	Configuration state function factory. More...
type	CSFObject
	Single configuration state function. More...
type	CSFOrbital
	Single determinant. More...

Functions/Subroutines
subroutine	read_csf_body (this, option, orbital)
	Reads the CSFs.
subroutine	finalize_manager (this)
	Release all memory used by the instance.
subroutine	create_csfs (this, csf, orbital_sequence, num_ci_target_sym, continuum_projection)
	This subroutine seperates out the CSFs and creates individual objects out of them.
subroutine	print_csf (this)
subroutine	print_all_csfs (this, csf)
subroutine	destroy_orbitals (this)
subroutine	compare_excitations_fast (this, that, num_electrons, coeff, num_excitations, output_dtrs)
integer function	does_it_obey_slater (this, that)
subroutine	toggle_determinant (this, det0, det1, nints)
integer function	pzero (det1, det2, nint)
elemental integer function	get_beta (det)
elemental integer function	get_alpha (det)
integer function	n_excitations (det1, det2, nint)
subroutine	get_excitation (det1, det2, exc, degree, phase, nint)
subroutine	get_single_excitation (det1, det2, exc, phase, nint)
subroutine	get_double_excitation (det1, det2, exc, phase, nint)
subroutine	assign_pointer (targ, point, nints)
subroutine	get_determinants (this, dtrs, nelec)
recursive subroutine	QsortDets (a, phase)
subroutine	Partition (a, marker, phase)

Detailed Description

CSF module.

Authors

A Al-Refaie, J Benda

Date

2017 - 2019

This module handles reading and storing of configuration state functions from CONGEN. It provides a clean way of handling CSFs than multiple arrays! Hopefully!

When MPI-3 shared memory is available, the configurations (CSFManager::int64dtrs) and coefficients (CSFManager::coeffs) are stored in an array shared across all processes.

Note

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

Function/Subroutine Documentation

assign_pointer()

subroutine CSF_module::assign_pointer ( integer(longint), dimension(nints), intent(in), target targ, integer(longint), dimension(:), intent(out), pointer point, integer, intent(in) nints )

private

Definition at line 831 of file CSF_module.F90.

compare_excitations_fast()

subroutine CSF_module::compare_excitations_fast ( class(csforbital), intent(in) this, class(csforbital), intent(in) that, integer, intent(in) num_electrons, real(wp), intent(out) coeff, integer, intent(out) num_excitations, integer, dimension(4), intent(out) output_dtrs )

private

Definition at line 493 of file CSF_module.F90.

create_csfs()

subroutine CSF_module::create_csfs ( class(csfmanager), intent(inout), target this, type(csfobject), dimension(:), intent(inout), allocatable, target csf, integer, dimension(this % num_csfs) orbital_sequence, integer, dimension(:), intent(in) num_ci_target_sym, integer, dimension(:), intent(in) continuum_projection )

private

This subroutine seperates out the CSFs and creates individual objects out of them.

Authors

A Al-Refaie, J Benda

Date

2017 - 2019

The unpacked determinants forming each CSF are stored as bit fields in CSFManager::int64dtrs (potentially shared across the MPI processes participating in the diagonalization) of length equal to the number of spin-orbitals and values 0 and 1 representing absence or presence of an electron in the spin-orbital. The coefficients of these determinants are then adjusted to be compatible with ascending order of spin-orbitals in the determinant (may result in sign flip).

Parameters

[in,out]	this	Manager object to update.
[in,out]	CSF	Configuration set to construct (will be allocated).
[in]	orbital_sequence	Pointer to orbital sequence (KPT).
[in]	num_ci_target_sym	Number of CI components of each target symmetry (NCTGT).
[in]	continuum_projection	Lambda value of the continuum orbitals associated with each target state (MCONT).

Definition at line 306 of file CSF_module.F90.

destroy_orbitals()

subroutine CSF_module::destroy_orbitals ( type(csforbital) this )

private

Definition at line 488 of file CSF_module.F90.

does_it_obey_slater()

integer function CSF_module::does_it_obey_slater ( class(csfobject), intent(in) this, class(csfobject), intent(in) that )

private

Definition at line 519 of file CSF_module.F90.

finalize_manager()

subroutine CSF_module::finalize_manager ( class(csfmanager), intent(inout), target this )

private

Release all memory used by the instance.

Authors

J Benda

Date

2019 - 2022

Parameters

[in,out]

this

Manager object to update.

Definition at line 250 of file CSF_module.F90.

get_alpha()

elemental integer function CSF_module::get_alpha ( integer(longint), intent(in) det )

private

Definition at line 598 of file CSF_module.F90.

get_beta()

elemental integer function CSF_module::get_beta ( integer(longint), intent(in) det )

private

Definition at line 582 of file CSF_module.F90.

get_determinants()

subroutine CSF_module::get_determinants ( class(csforbital), intent(in) this, integer, dimension(nelec), intent(out) dtrs, integer, intent(in) nelec )

private

Definition at line 841 of file CSF_module.F90.

get_double_excitation()

subroutine CSF_module::get_double_excitation ( integer(longint), dimension(nint), intent(in) det1, integer(longint), dimension(nint), intent(in) det2, integer, dimension(4), intent(out) exc, double precision, intent(out) phase, integer, intent(in) nint )

private

Definition at line 706 of file CSF_module.F90.

get_excitation()

subroutine CSF_module::get_excitation ( integer(longint), dimension(nint,2), intent(in) det1, integer(longint), dimension(nint,2), intent(in) det2, integer, dimension(4), intent(out) exc, integer, intent(out) degree, double precision, intent(inout) phase, integer, intent(in) nint )

private

Definition at line 624 of file CSF_module.F90.

get_single_excitation()

subroutine CSF_module::get_single_excitation ( integer(longint), dimension(nint), intent(in) det1, integer(longint), dimension(nint), intent(in) det2, integer, dimension(2), intent(inout) exc, double precision, intent(out) phase, integer, intent(in) nint )

private

Definition at line 649 of file CSF_module.F90.

n_excitations()

integer function CSF_module::n_excitations ( integer(longint), dimension(nint), intent(in) det1, integer(longint), dimension(nint), intent(in) det2, integer, intent(in) nint )

private

Definition at line 607 of file CSF_module.F90.

Partition()

subroutine CSF_module::Partition ( integer, dimension(:), intent(inout) a, integer, intent(out) marker, real(wp), intent(inout) phase )

private

Definition at line 880 of file CSF_module.F90.

print_all_csfs()

subroutine CSF_module::print_all_csfs ( class(csfmanager), intent(in) this, class(csfobject), dimension(:), intent(in) csf )

private

Definition at line 476 of file CSF_module.F90.

print_csf()

subroutine CSF_module::print_csf ( class(csfobject), intent(in) this )

private

Definition at line 454 of file CSF_module.F90.

pzero()

integer function CSF_module::pzero ( integer(longint), dimension(nint), intent(in) det1, integer(longint), dimension(nint), intent(in) det2, integer, intent(in) nint )

private

Definition at line 553 of file CSF_module.F90.

QsortDets()

recursive subroutine CSF_module::QsortDets ( integer, dimension(:), intent(inout) a, real(wp), intent(inout) phase )

private

Definition at line 866 of file CSF_module.F90.

read_csf_body()

subroutine CSF_module::read_csf_body	(	class(csfmanager), intent(inout)	this,
		class(options), intent(in)	option,
		class(orbitaltable), intent(in), target	orbital )

Reads the CSFs.

Authors

A Al-Refaie

Date

2017

Reads all configurations from CONGEN output using the SCATCI's RDWF routine and stores them in the CONGEN format. The translation from CONGEN format to MPI-SCATCI internal (bitset) representation is done in create_csfs.

Definition at line 161 of file CSF_module.F90.

toggle_determinant()

subroutine CSF_module::toggle_determinant ( class(csfmanager), intent(in) this, integer det0, integer(longint), dimension(nints) det1, integer, intent(in) nints )

private

Definition at line 533 of file CSF_module.F90.