QM run info. More...

#include <molfile_plugin.h>

Public Attributes
int	nproc
	number of processors used. More...

int	memory
	amount of memory used in Mbyte. More...

int	runtype
	flag indicating the calculation method. More...

int	scftype
	SCF type: RHF, UHF, ROHF, GVB or MCSCF wfn. More...

int	status
	indicates wether SCF and geometry optimization have converged properly. More...

int	num_electrons
	number of electrons. More...

int	totalcharge
	total charge of system. More...

int	num_occupied_A
	number of occupied alpha orbitals More...

int	num_occupied_B
	number of occupied beta orbitals More...

double *	nuc_charge
	array(natom) containing the nuclear charge of atom i More...

char	basis_string [MOLFILE_BUFSIZ]
	basis name as "nice" string. More...

char	runtitle [MOLFILE_BIGBUFSIZ]
	title of run. More...

char	geometry [MOLFILE_BUFSIZ]
	type of provided geometry, XXX: remove? e.g. More...

char	version_string [MOLFILE_BUFSIZ]
	QM code version information. More...

Detailed Description

QM run info.

Parameters that stay unchanged during a single file.

Member Data Documentation

char PLMD::molfile::molfile_qm_sysinfo_t::basis_string[MOLFILE_BUFSIZ]

basis name as "nice" string.

char PLMD::molfile::molfile_qm_sysinfo_t::geometry[MOLFILE_BUFSIZ]

type of provided geometry, XXX: remove? e.g.

UNIQUE, ZMT, CART, ...

int PLMD::molfile::molfile_qm_sysinfo_t::memory

amount of memory used in Mbyte.

int PLMD::molfile::molfile_qm_sysinfo_t::nproc

number of processors used.

double* PLMD::molfile::molfile_qm_sysinfo_t::nuc_charge

array(natom) containing the nuclear charge of atom i

int PLMD::molfile::molfile_qm_sysinfo_t::num_electrons

number of electrons.

XXX: can be fractional in some DFT codes

int PLMD::molfile::molfile_qm_sysinfo_t::num_occupied_A

number of occupied alpha orbitals

int PLMD::molfile::molfile_qm_sysinfo_t::num_occupied_B

number of occupied beta orbitals

char PLMD::molfile::molfile_qm_sysinfo_t::runtitle[MOLFILE_BIGBUFSIZ]

title of run.

int PLMD::molfile::molfile_qm_sysinfo_t::runtype

flag indicating the calculation method.

int PLMD::molfile::molfile_qm_sysinfo_t::scftype

SCF type: RHF, UHF, ROHF, GVB or MCSCF wfn.

int PLMD::molfile::molfile_qm_sysinfo_t::status

indicates wether SCF and geometry optimization have converged properly.

int PLMD::molfile::molfile_qm_sysinfo_t::totalcharge

total charge of system.

XXX: can be fractional in some DFT codes

char PLMD::molfile::molfile_qm_sysinfo_t::version_string[MOLFILE_BUFSIZ]

QM code version information.

The documentation for this struct was generated from the following file: