librpa_f03.f90 File Reference

LibRPA

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• fortran

Data Types | Modules | Variables

librpa_f03.f90 File Reference

Fortran 2003 binding for LibRPA. More...

Data Types
type	librpa_f03::librpaoptions
	High-level Fortran wrapper for runtime options. More...
type	librpa_f03::librpahandler
	High-level Fortran wrapper for LibRPA handler. More...

Modules
module	librpa_f03
	Fortran 2003 module for LibRPA API.

Variables
integer, parameter, public	librpa_f03::dp = ${LIBRPA_FORTRAN_DP}
	Double precision kind for user data.
integer, parameter, public	librpa_f03::librpa_max_strlen = 200
	Maximum length for string parameters.
Verbosity levels
Controls the amount of output during computation.
integer, parameter, public	librpa_f03::librpa_verbose_debug = 4
	Debug output.
integer, parameter, public	librpa_f03::librpa_verbose_info = 3
	Informational messages.
integer, parameter, public	librpa_f03::librpa_verbose_warn = 2
	Warnings and above.
integer, parameter, public	librpa_f03::librpa_verbose_critical = 1
	Critical errors only.
integer, parameter, public	librpa_f03::librpa_verbose_silent = 0
	No output.
Parallel routing strategies
Specifies how computation is distributed across MPI processes.
integer, parameter, public	librpa_f03::librpa_routing_unset = LIBRPA_UNSET
	Unset.
integer, parameter, public	librpa_f03::librpa_routing_auto = LIBRPA_AUTO
	Auto-select.
integer, parameter, public	librpa_f03::librpa_routing_rtau = 0
	Real-space tau decomposition.
integer, parameter, public	librpa_f03::librpa_routing_atompair = 1
	Atom-pair parallelization.
integer, parameter, public	librpa_f03::librpa_routing_libri = 2
	Use LibRI for RI basis.
Time-frequency grid types
Different grid types for numerical integration.
integer, parameter, public	librpa_f03::librpa_tfgrid_unset = LIBRPA_UNSET
	Unset.
integer, parameter, public	librpa_f03::librpa_tfgrid_gl = 0
	Gauss-Legendre.
integer, parameter, public	librpa_f03::librpa_tfgrid_gci = 1
	Gauss-Chebyshev type I.
integer, parameter, public	librpa_f03::librpa_tfgrid_gcii = 2
	Gauss-Chebyshev type II.
integer, parameter, public	librpa_f03::librpa_tfgrid_minimax = 3
	Minimax grid.
integer, parameter, public	librpa_f03::librpa_tfgrid_evenspaced = 4
	Evenly spaced.
integer, parameter, public	librpa_f03::librpa_tfgrid_evenspaced_tf = 5
	Evenly spaced in time-frequency.
Angular basis ordering conventions
Ordering of real spherical harmonics inside one angular-momentum shell.
integer, parameter, public	librpa_f03::librpa_angular_order_unset = LIBRPA_UNSET
	Unknown or not specified.
integer, parameter, public	librpa_f03::librpa_angular_order_natural = 0
	-l, -l+1, ..., l-1, l
integer, parameter, public	librpa_f03::librpa_angular_order_abs_pm = 1
	0, 1, -1, 2, -2, ...
integer, parameter, public	librpa_f03::librpa_angular_order_openmx = 2
	OpenMX ordering.
integer, parameter, public	librpa_f03::librpa_angular_order_pyscf = 3
	PySCF ordering.
Real spherical harmonic coefficient conventions
Coefficient-pair conventions for nonzero real spherical harmonic branches.
integer, parameter, public	librpa_f03::librpa_rsh_coeff_unset = LIBRPA_UNSET
	Unknown or not specified.
integer, parameter, public	librpa_f03::librpa_rsh_coeff_1_m = 0
	{1, (-1)^m}
integer, parameter, public	librpa_f03::librpa_rsh_coeff_m_1 = 1
	{(-1)^m, 1}
Switch values
Boolean switch as integer type (compatible with C).

Type definitions
subroutine, public	librpa_f03::librpa_init_global (sw_redirect, redirect_path, sw_process)
	Initialize the global computing environment of LibRPA.
subroutine, public	librpa_f03::librpa_finalize_global ()
	Release all internal data and finalize the global computing environment of LibRPA.
subroutine, public	librpa_f03::librpa_set_output_level (output_level)
	Set global LibRPA stdout verbosity.
integer function, public	librpa_f03::librpa_get_output_level ()
	Get global LibRPA stdout verbosity.
integer function, public	librpa_f03::librpa_get_major_version ()
	Get major version number.
integer function, public	librpa_f03::librpa_get_minor_version ()
	Get minor version number.
integer function, public	librpa_f03::librpa_get_patch_version ()
	Get patch version number.
subroutine, public	librpa_f03::librpa_test ()
	Run internal self-tests.
subroutine, public	librpa_f03::librpa_print_profile ()
	Print profiling information.

Detailed Description

Fortran 2003 binding for LibRPA.

This module provides Fortran interfaces to LibRPA functionality for performing RPA correlation energy, exact exchange, and G0W0 calculations.

Usage

Typical workflow:

use librpa_f03

implicit none

type(LibrpaOptions) :: opts

type(LibrpaHandler) :: h

! Initialize LibRPA environment

call librpa_init_global()

! Initialize options

call opts%init()

call librpa_set_output_level(librpa_verbose_info)

! Create handler

call h%init(mpi_comm_world)

! Set input data

call h%set_scf_dimension(nspins, nkpts, nstates, nbasis)

! ... set more input data ...

! Perform calculation

ec = h%get_rpa_correlation_energy(h, opts, nkpts_ibz, contrib_ibzk(:))

! Clean up

call h%free()

call librpa_finalize_global()

librpa_init_global

void librpa_init_global(LibrpaSwitch switch_redirect_stdout=LIBRPA_SWITCH_OFF, const char *redirect_path="stdout", LibrpaSwitch switch_process_output=LIBRPA_SWITCH_ON)

Initialize the global LibRPA environment.

librpa_finalize_global

void librpa_finalize_global(void)

Finalize the global LibRPA environment.

librpa_set_output_level

void librpa_set_output_level(LibrpaVerbose output_level)

Set the global LibRPA stdout verbosity.

librpa_f03

Fortran 2003 module for LibRPA API.

Definition librpa_f03.f90:40

librpa_f03::librpa_verbose_info

integer, parameter, public librpa_verbose_info

Informational messages.

Definition librpa_f03.f90:65

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