QM run info. More...

#include <molfile_plugin.h>

Public Attributes
char	basis_string [MOLFILE_BUFSIZ]
	basis name as "nice" string.
char	geometry [MOLFILE_BUFSIZ]
	type of provided geometry, XXX: remove?
int	memory
	amount of memory used in Mbyte.
int	nproc
	number of processors used.
double *	nuc_charge
	array(natom) containing the nuclear charge of atom i
int	num_electrons
	number of electrons.
int	num_occupied_A
	number of occupied alpha orbitals
int	num_occupied_B
	number of occupied beta orbitals
char	runtitle [MOLFILE_BIGBUFSIZ]
	title of run.
int	runtype
	flag indicating the calculation method.
int	scftype
	SCF type: RHF, UHF, ROHF, GVB or MCSCF wfn.
int	status
	indicates wether SCF and geometry optimization have converged properly.
int	totalcharge
	total charge of system.
char	version_string [MOLFILE_BUFSIZ]
	QM code version information.

Detailed Description

QM run info.

Parameters that stay unchanged during a single file.

Member Data Documentation

◆ basis_string

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

basis name as "nice" string.

◆ geometry

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

type of provided geometry, XXX: remove?

e.g. UNIQUE, ZMT, CART, ...

◆ memory

int PLMD::molfile::molfile_qm_sysinfo_t::memory

amount of memory used in Mbyte.

◆ nproc

int PLMD::molfile::molfile_qm_sysinfo_t::nproc

number of processors used.

◆ nuc_charge

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

array(natom) containing the nuclear charge of atom i

◆ num_electrons

int PLMD::molfile::molfile_qm_sysinfo_t::num_electrons

number of electrons.

XXX: can be fractional in some DFT codes

◆ num_occupied_A

int PLMD::molfile::molfile_qm_sysinfo_t::num_occupied_A

number of occupied alpha orbitals

◆ num_occupied_B

int PLMD::molfile::molfile_qm_sysinfo_t::num_occupied_B

number of occupied beta orbitals

◆ runtitle

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

title of run.

◆ runtype

int PLMD::molfile::molfile_qm_sysinfo_t::runtype

flag indicating the calculation method.

◆ scftype

int PLMD::molfile::molfile_qm_sysinfo_t::scftype

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

◆ status

int PLMD::molfile::molfile_qm_sysinfo_t::status

indicates wether SCF and geometry optimization have converged properly.

◆ totalcharge

int PLMD::molfile::molfile_qm_sysinfo_t::totalcharge

total charge of system.