librpa_enums.h File Reference

librpa_enums.h File Reference#

LibRPA: librpa_enums.h File Reference

LibRPA

include

Enumeration types and constants for LibRPA. More...

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Macros
#define	LIBRPA_UNSET -101
	Undefined or unset value for integer parameters.

#define	LIBRPA_AUTO -51
	Automatic selection value. LibRPA will choose appropriate setting.

#define	LIBRPA_SWITCH_OFF 0
	Switch value for disabled/off state (equivalent to false).

#define	LIBRPA_SWITCH_ON 1
	Switch value for enabled/on state (equivalent to true).

#define	LIBRPA_VERBOSE_DEBUG 4
	Verbose level for debug output.

#define	LIBRPA_VERBOSE_INFO 3
	Verbose level for informational messages.

#define	LIBRPA_VERBOSE_WARN 2
	Verbose level for warning messages.

#define	LIBRPA_VERBOSE_CRITICAL 1
	Verbose level for essential results and critical/error messages only.

#define	LIBRPA_VERBOSE_SILENT 0
	Silent mode - no output.

#define	LIBRPA_ROUTING_COUNT 5

#define	LIBRPA_TFGRID_COUNT 7

Typedefs
typedef int	LibrpaSwitch
	Boolean switch type.

typedef int	LibrpaKind
	Type of DFT code (reserved for future use).

typedef int	LibrpaVerbose
	Verbosity level for runtime output.

Enumerations
enum	LibrpaAngularOrder { LIBRPA_ANGULAR_ORDER_UNSET = LIBRPA_UNSET , LIBRPA_ANGULAR_ORDER_NATURAL = 0 , LIBRPA_ANGULAR_ORDER_ABS_PM = 1 , LIBRPA_ANGULAR_ORDER_OPENMX = 2 , LIBRPA_ANGULAR_ORDER_PYSCF = 3 }
	Ordering of real spherical harmonics inside one angular-momentum shell. More...

enum	LibrpaRshCoeff { LIBRPA_RSH_COEFF_UNSET = LIBRPA_UNSET , LIBRPA_RSH_COEFF_1_M = 0 , LIBRPA_RSH_COEFF_M_1 = 1 }
	Coefficient-pair convention for one nonzero real spherical harmonic branch. More...

enum	LibrpaParallelRouting { LIBRPA_ROUTING_UNSET = LIBRPA_UNSET , LIBRPA_ROUTING_AUTO = LIBRPA_AUTO , LIBRPA_ROUTING_RTAU = 0 , LIBRPA_ROUTING_ATOMPAIR = 1 , LIBRPA_ROUTING_LIBRI = 2 }
	Parallel routing strategy for distributed memory calculations. More...

enum	LibrpaTimeFreqGrid { LIBRPA_TFGRID_UNSET = LIBRPA_UNSET , LIBRPA_TFGRID_GAUSS_LEGENDRE = 0 , LIBRPA_TFGRID_GAUSS_CHEBYSHEV_I = 1 , LIBRPA_TFGRID_GAUSS_CHEBYSHEV_II = 2 , LIBRPA_TFGRID_MINIMAX = 3 , LIBRPA_TFGRID_EVEN_SPACED = 4 , LIBRPA_TFGRID_EVEN_SPACED_TF = 5 , LIBRPA_TFGRID_SPLIT_GAUSS_LEGENDRE = 6 }
	Type of time or frequency grid for integration. More...

Detailed Description

Enumeration types and constants for LibRPA.

This file defines the enumeration types used throughout LibRPA for parallel routing, time/frequency grids, and runtime controls.

Macro Definition Documentation

◆ LIBRPA_ROUTING_COUNT

#define LIBRPA_ROUTING_COUNT 5

Number of parallel routing types available.

◆ LIBRPA_TFGRID_COUNT

#define LIBRPA_TFGRID_COUNT 7

Number of time/frequency grid types available.

Typedef Documentation

◆ LibrpaKind

typedef int LibrpaKind

Type of DFT code (reserved for future use).

Currently reserved for identifying the source of wavefunction data. Not yet implemented.

◆ LibrpaSwitch

typedef int LibrpaSwitch

Boolean switch type.

Use LIBRPA_SWITCH_ON (1) or LIBRPA_SWITCH_OFF (0) to set.

◆ LibrpaVerbose

typedef int LibrpaVerbose

Verbosity level for runtime output.

Controls the amount of information printed during computation. Use one of LIBRPA_VERBOSE_* constants.

Enumeration Type Documentation

◆ LibrpaAngularOrder

enum LibrpaAngularOrder

Ordering of real spherical harmonics inside one angular-momentum shell.

Enumerator
LIBRPA_ANGULAR_ORDER_UNSET	Unknown or not specified.
LIBRPA_ANGULAR_ORDER_NATURAL	-l, -l+1, ..., l-1, l
LIBRPA_ANGULAR_ORDER_ABS_PM	0, 1, -1, 2, -2, ...
LIBRPA_ANGULAR_ORDER_OPENMX	OpenMX ordering.
LIBRPA_ANGULAR_ORDER_PYSCF	PySCF ordering.

◆ LibrpaParallelRouting

enum LibrpaParallelRouting

Parallel routing strategy for distributed memory calculations.

Specifies how the computation is distributed across MPI processes.

Enumerator
LIBRPA_ROUTING_UNSET	Use default routing (unset)
LIBRPA_ROUTING_AUTO	Automatically select optimal routing.
LIBRPA_ROUTING_RTAU	Real-space tau (time) decomposition.
LIBRPA_ROUTING_ATOMPAIR	Atom-pair parallelization.
LIBRPA_ROUTING_LIBRI	Use LibRI for RI basis operations.

◆ LibrpaRshCoeff

enum LibrpaRshCoeff

Coefficient-pair convention for one nonzero real spherical harmonic branch.

For m < 0 this selects {a, b} in \(i/\sqrt{2} [a Y_l^m - b Y_l^{-m}]\). For m > 0 this selects {c, d} in \(1/\sqrt{2} [c Y_l^m + d Y_l^{-m}]\).

Enumerator
LIBRPA_RSH_COEFF_UNSET	Unknown or not specified.
LIBRPA_RSH_COEFF_1_M	{1, (-1)^m}
LIBRPA_RSH_COEFF_M_1	{(-1)^m, 1}

◆ LibrpaTimeFreqGrid

enum LibrpaTimeFreqGrid

Type of time or frequency grid for integration.

Different grid types offer different convergence properties for RPA and GW calculations.

Enumerator
LIBRPA_TFGRID_UNSET	Use default grid (unset)
LIBRPA_TFGRID_GAUSS_LEGENDRE	Gauss-Legendre quadrature.
LIBRPA_TFGRID_GAUSS_CHEBYSHEV_I	Gauss-Chebyshev type I.
LIBRPA_TFGRID_GAUSS_CHEBYSHEV_II	Gauss-Chebyshev type II.
LIBRPA_TFGRID_MINIMAX	Minimax grid.
LIBRPA_TFGRID_EVEN_SPACED	Evenly spaced grid.
LIBRPA_TFGRID_EVEN_SPACED_TF	Evenly spaced in time-frequency.
LIBRPA_TFGRID_SPLIT_GAUSS_LEGENDRE	Finite GL interval plus transformed tail.