librpa_f03 Module Reference

LibRPA

Data Types | Variables

librpa_f03 Module Reference

Fortran 2003 module for LibRPA API. More...

Data Types
type	librpahandler
	High-level Fortran wrapper for LibRPA handler. More...
type	librpaoptions
	High-level Fortran wrapper for runtime options. More...

Variables
integer, parameter, public	dp = ${LIBRPA_FORTRAN_DP}
	Double precision kind for user data.
integer, parameter, public	librpa_max_strlen = 200
	Maximum length for string parameters.
Verbosity levels
Controls the amount of output during computation.
integer, parameter, public	librpa_verbose_debug = 4
	Debug output.
integer, parameter, public	librpa_verbose_warn = 3
	Warnings and above.
integer, parameter, public	librpa_verbose_info = 2
	Informational messages.
integer, parameter, public	librpa_verbose_critical = 1
	Critical errors only.
integer, parameter, public	librpa_verbose_silent = 0
	No output.
Parallel routing strategies
Specifies how computation is distributed across MPI processes.
integer, parameter, public	librpa_routing_unset = LIBRPA_UNSET
	Unset.
integer, parameter, public	librpa_routing_auto = LIBRPA_AUTO
	Auto-select.
integer, parameter, public	librpa_routing_rtau = 0
	Real-space tau decomposition.
integer, parameter, public	librpa_routing_atompair = 1
	Atom-pair parallelization.
integer, parameter, public	librpa_routing_libri = 2
	Use LibRI for RI basis.
Time-frequency grid types
Different grid types for numerical integration.
integer, parameter, public	librpa_tfgrid_unset = LIBRPA_UNSET
	Unset.
integer, parameter, public	librpa_tfgrid_gl = 0
	Gauss-Legendre.
integer, parameter, public	librpa_tfgrid_gci = 1
	Gauss-Chebyshev type I.
integer, parameter, public	librpa_tfgrid_gcii = 2
	Gauss-Chebyshev type II.
integer, parameter, public	librpa_tfgrid_minimax = 3
	Minimax grid.
integer, parameter, public	librpa_tfgrid_evenspaced = 4
	Evenly spaced.
integer, parameter, public	librpa_tfgrid_evenspaced_tf = 5
	Evenly spaced in time-frequency.
Switch values
Boolean switch as integer type (compatible with C).

Type definitions
subroutine, public	librpa_init_global (sw_redirect, redirect_path, sw_process)
	Initialize the global computing environment of LibRPA.
subroutine, public	librpa_finalize_global ()
	Release all internal data and finalize the global computing environment of LibRPA.
integer function, public	librpa_get_major_version ()
	Get major version number.
integer function, public	librpa_get_minor_version ()
	Get minor version number.
integer function, public	librpa_get_patch_version ()
	Get patch version number.
subroutine, public	librpa_test ()
	Run internal self-tests.
subroutine, public	librpa_print_profile ()
	Print profiling information.

Detailed Description

Fortran 2003 module for LibRPA API.

Function/Subroutine Documentation

◆ librpa_finalize_global()

subroutine, public librpa_f03::librpa_finalize_global

(

void

)

Release all internal data and finalize the global computing environment of LibRPA.

It should be called after all LibRPA operations are finished.

◆ librpa_get_major_version()

integer function, public librpa_f03::librpa_get_major_version

(

void

)

Get major version number.

Returns

Major version (X in X.Y.Z).

◆ librpa_get_minor_version()

integer function, public librpa_f03::librpa_get_minor_version

(

void

)

Get minor version number.

Returns

Minor version (Y in X.Y.Z).

◆ librpa_get_patch_version()

integer function, public librpa_f03::librpa_get_patch_version

(

void

)

Get patch version number.

Returns

Patch version (Z in X.Y.Z).

◆ librpa_init_global()

subroutine, public librpa_f03::librpa_init_global	(	logical, intent(in), optional	sw_redirect,
		character(len=*), intent(in), optional	redirect_path,
		logical, intent(in), optional	sw_process )

Initialize the global computing environment of LibRPA.

It should be called after MPI initialization and before other LibRPA functions.

Parameters

sw_redirect	Switch of redirecting standard output (default false)
redirect_path	Path of redirected output, only used when sw_redirect is true
sw_process	Switch of writing per-process output (default true)

◆ librpa_print_profile()

subroutine, public librpa_f03::librpa_print_profile

(

void

)

Print profiling information.

Outputs timing and memory usage statistics.

◆ librpa_test()

subroutine, public librpa_f03::librpa_test

(

void

)

Run internal self-tests.

Performs basic sanity checks on LibRPA functionality. Useful for debugging issues.

Variable Documentation

◆ dp

integer, parameter, public librpa_f03::dp = ${LIBRPA_FORTRAN_DP}

Double precision kind for user data.

Control it through -DLIBRPA_FORTRAN_DP at compile time.

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