result.h File Reference

Provides a storage container tblite_result for all persistent quantities produced in a calculation by tblite_get_singlepoint. The data stored in tblite_result can be used as restart data for subsequent calculations. More...

#include "tblite/macros.h"
#include "tblite/error.h"
#include "tblite/double_dictionary.h"

Go to the source code of this file.

Typedefs
typedef struct _tblite_result *	tblite_result
	Container to for storing and handling calculation results.

Functions
TBLITE_API_ENTRY tblite_result TBLITE_API_CALL	tblite_new_result (void)
TBLITE_API_ENTRY tblite_result TBLITE_API_CALL	tblite_copy_result (tblite_result res)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_delete_result (tblite_result *res)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_number_of_atoms (tblite_error error, tblite_result res, int *nat)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_number_of_shells (tblite_error error, tblite_result res, int *nsh)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_number_of_orbitals (tblite_error error, tblite_result res, int *nao)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_number_of_spins (tblite_error error, tblite_result res, int *nspin)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_energy (tblite_error error, tblite_result res, double *energy)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_energies (tblite_error error, tblite_result res, double *energies)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_gradient (tblite_error error, tblite_result res, double *gradient)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_virial (tblite_error error, tblite_result res, double *sigma)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_charges (tblite_error error, tblite_result res, double *charges)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_bond_orders (tblite_error error, tblite_result res, double *mbo)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_dipole (tblite_error error, tblite_result res, double dipole[3])
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_quadrupole (tblite_error error, tblite_result res, double quadrupole[6])
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_orbital_energies (tblite_error error, tblite_result res, double *emo)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_orbital_occupations (tblite_error error, tblite_result res, double *occ)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_orbital_coefficients (tblite_error error, tblite_result res, double *cmat)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_density_matrix (tblite_error error, tblite_result res, double *pmat)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_overlap_matrix (tblite_error error, tblite_result res, double *smat)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_result_hamiltonian_matrix (tblite_error error, tblite_result res, double *hmat)
TBLITE_API_ENTRY tblite_double_dictionary TBLITE_API_CALL	tblite_get_post_processing_dict (tblite_error error, tblite_result res)

Detailed Description

Provides a storage container tblite_result for all persistent quantities produced in a calculation by tblite_get_singlepoint. The data stored in tblite_result can be used as restart data for subsequent calculations.

The individual entries of the tblite_result container can be queried and retrieved. For some quantities, like the count of the shells and orbitals duplicated queries are implemented to allow the usage of the tblite_result container without requiring access to the tblite_calculator which produced it.

Function Documentation

tblite_copy_result()

TBLITE_API_ENTRY tblite_result TBLITE_API_CALL tblite_copy_result

(

tblite_result

res

)

Create new result container from existing container

Parameters

res	Existing result container

Returns

Copy of the results in a new container

tblite_delete_result()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_result

(

tblite_result *

res

)

Delete a calculation environment object

Parameters

res	Result container

tblite_get_post_processing_dict()

TBLITE_API_ENTRY tblite_double_dictionary TBLITE_API_CALL tblite_get_post_processing_dict	(	tblite_error	error,
		tblite_result	res )

Retrieve Hamiltonian matrix from result container

Parameters

error	Handle for error messages
res	Result container
dict	Pointer to dictionary object

tblite_get_result_bond_orders()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_bond_orders	(	tblite_error	error,
		tblite_result	res,
		double *	mbo )

Retrieve bond orders from result container

Parameters

error	Handle for error messages
res	Result container
mbo	Bond orders, shape [nat][nat]

tblite_get_result_charges()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_charges	(	tblite_error	error,
		tblite_result	res,
		double *	charges )

Retrieve atomic charges from result container

Parameters

error	Handle for error messages
res	Result container
charges	Atomic partial charges, shape [nat]

tblite_get_result_density_matrix()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_density_matrix	(	tblite_error	error,
		tblite_result	res,
		double *	pmat )

Retrieve density matrix from result container

Parameters

error	Handle for error messages
res	Result container
pmat	Density matrix, shape [nspin][nao][nao]

tblite_get_result_dipole()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_dipole	(	tblite_error	error,
		tblite_result	res,
		double	dipole[3] )

Retrieve dipole moment from result container (order x, y, z)

Parameters

error	Handle for error messages
res	Result container
dipole	Total dipole moment, shape [3]

tblite_get_result_energies()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_energies	(	tblite_error	error,
		tblite_result	res,
		double *	energies )

Retrieve atom-resolved energies from result container

Parameters

error	Handle for error messages
res	Result container
energies	Atom-resolved energies, shape [nat]

tblite_get_result_energy()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_energy	(	tblite_error	error,
		tblite_result	res,
		double *	energy )

Retrieve energy from result container

Parameters

error	Handle for error messages
res	Result container
energy	Total energy

tblite_get_result_gradient()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_gradient	(	tblite_error	error,
		tblite_result	res,
		double *	gradient )

Retrieve gradient from result container

Parameters

error	Handle for error messages
res	Result container
gradient	Cartesian gradient, shape [nat][3]

tblite_get_result_hamiltonian_matrix()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_hamiltonian_matrix	(	tblite_error	error,
		tblite_result	res,
		double *	hmat )

Retrieve Hamiltonian matrix from result container

Parameters

error	Handle for error messages
res	Result container
hmat	Hamiltonian matrix, shape [nao][nao]

tblite_get_result_number_of_atoms()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_number_of_atoms	(	tblite_error	error,
		tblite_result	res,
		int *	nat )

Retrieve number of atoms from result container

Parameters

error	Handle for error messages
res	Result container
nat	Number of atoms

tblite_get_result_number_of_orbitals()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_number_of_orbitals	(	tblite_error	error,
		tblite_result	res,
		int *	nao )

Retrieve number of orbitals from result container

Parameters

error	Handle for error messages
res	Result container
nao	Number of orbitals

tblite_get_result_number_of_shells()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_number_of_shells	(	tblite_error	error,
		tblite_result	res,
		int *	nsh )

Retrieve number of shells from result container

Parameters

error	Handle for error messages
res	Result container
nsh	Number of shells

tblite_get_result_number_of_spins()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_number_of_spins	(	tblite_error	error,
		tblite_result	res,
		int *	nspin )

Retrieve number of spins from result container

Parameters

error	Handle for error messages
res	Result container
nspin	Number of spins

tblite_get_result_orbital_coefficients()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_orbital_coefficients	(	tblite_error	error,
		tblite_result	res,
		double *	cmat )

Retrieve orbital coefficients from result container

Parameters

error	Handle for error messages
res	Result container
cmat	Orbital coefficient matrix, shape [nspin][nao][nao]

tblite_get_result_orbital_energies()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_orbital_energies	(	tblite_error	error,
		tblite_result	res,
		double *	emo )

Retrieve orbital energies from result container

Parameters

error	Handle for error messages
res	Result container
emo	Eigenvalues for each orbital

tblite_get_result_orbital_occupations()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_orbital_occupations	(	tblite_error	error,
		tblite_result	res,
		double *	occ )

Retrieve orbital occupations from result container

Parameters

error	Handle for error messages
res	Result container
occ	Occupation numbers for each orbital

tblite_get_result_overlap_matrix()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_overlap_matrix	(	tblite_error	error,
		tblite_result	res,
		double *	smat )

Retrieve overlap matrix from result container

Parameters

error	Handle for error messages
res	Result container
smat	Overlap matrix, shape [nao][nao]

tblite_get_result_quadrupole()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_quadrupole	(	tblite_error	error,
		tblite_result	res,
		double	quadrupole[6] )

Retrieve traceless quadrupole moment from result container (packed xx, xy, yy, xz, yz, zz)

Parameters

error	Handle for error messages
res	Result container
quadrupole	Total traceless quadrupole moment, shape [6]

tblite_get_result_virial()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_result_virial	(	tblite_error	error,
		tblite_result	res,
		double *	sigma )

Retrieve virial from result container

Parameters

error	Handle for error messages
res	Result container
sigma	Strain derivatives, shape [3][3]

tblite_new_result()

TBLITE_API_ENTRY tblite_result TBLITE_API_CALL tblite_new_result

(

void

)

Create new result container

Returns

New result container