The C interface for LOSC localization. More...

#include <c_losc/matrix.h>
#include <stddef.h>

Classes
struct	LoscLocalizerBase
	The C interface for LOSC localizer base. More...

struct	LoscLocalizerV2
	The C interface for LOSC localizer version 2. More...

Macros
#define	losc_localizer_v2_free(ptr) _losc_localizer_v2_free(&(ptr))
	Free a LoscLoscLocalizerV2. More...

Typedefs
typedef struct LoscLocalizerBase	LoscLocalizerBase
	The C interface for LOSC localizer base. More...

typedef struct LoscLocalizerV2	LoscLocalizerV2
	The C interface for LOSC localizer version 2. More...

Functions
LoscLocalizerV2 *	losc_localizer_v2_create (const losc_matrix C_lo_basis, const losc_matrix H_ao, const losc_matrix *D_ao[3])
	Constructor of LoscLoscLocalizerV2. More...

Detailed Description

The C interface for LOSC localization.

Macro Definition Documentation

#define losc_localizer_v2_free ( ptr ) _losc_localizer_v2_free(&(ptr))

Free a LoscLoscLocalizerV2.

Parameters

[in,out] ptr a pointer with type LoscLocalizerV2 *. At exit, ptr is set to null.

The C interface for LOSC localizer base.

Note: This struct exports all the functions for LOSC localization base class. This struct servers as helper class to avoid code duplication for the implementation of C interface. There is no need for C users to create a such struct in practice.

The C interface for LOSC localizer version 2.

LOSC localization version 2 is defined in Eq. 7 in the LOSC2 paper (J. Phys. Chem. Lett. 2020, 11, 4, 1528–1535).

See also: losc_localizer_v2_create(): create a LoscLocalizerV2.; losc_localizer_v2_create(): free a LoscLocalizerV2.

LoscLocalizerV2* losc_localizer_v2_create	(	const losc_matrix *	C_lo_basis,
		const losc_matrix *	H_ao,
		const losc_matrix *	D_ao[3]
	)

Constructor of LoscLoscLocalizerV2.

Parameters

[in]	C_lo_basis	LO basis coefficient matrix under AO with dimension `[nbasis, nlo]`.
[in]	H_ao	Hamiltonian matrix under AO used in localization with dimension `[nbasis, nbasis]`.
[in]	D_ao	dipole matrix under AO in x, y and z order with dimension `[nbasis, nbasis]`.