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molfile_qm_sysinfo_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
int	nproc
int	memory
int	runtype
int	scftype
int	status
int	num_electrons
int	totalcharge
int	num_occupied_A
int	num_occupied_B
double *	nuc_charge
char	basis_string [MOLFILE_BUFSIZ]
char	runtitle [MOLFILE_BIGBUFSIZ]
char	geometry [MOLFILE_BUFSIZ]
char	version_string [MOLFILE_BUFSIZ]

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Detailed Description

QM run info. Parameters that stay unchanged during a single file.

Definition at line 397 of file molfile_plugin.h.

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Member Data Documentation

char molfile_qm_sysinfo_t::basis_string[MOLFILE_BUFSIZ]

basis name as "nice" string. Definition at line 411 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, and read_orca_rundata.

char molfile_qm_sysinfo_t::geometry[MOLFILE_BUFSIZ]

type of provided geometry, XXX: remove? e.g. UNIQUE, ZMT, CART, ... Definition at line 413 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, and read_orca_rundata.

int molfile_qm_sysinfo_t::memory

amount of memory used in Mbyte. Definition at line 399 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, and read_orca_rundata.

int molfile_qm_sysinfo_t::nproc

number of processors used. Definition at line 398 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, and read_orca_rundata.

double* molfile_qm_sysinfo_t::nuc_charge

array(natom) containing the nuclear charge of atom i Definition at line 409 of file molfile_plugin.h.

int molfile_qm_sysinfo_t::num_electrons

number of electrons. XXX: can be fractional in some DFT codes Definition at line 404 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_rundata.

int molfile_qm_sysinfo_t::num_occupied_A

number of occupied alpha orbitals Definition at line 406 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, and read_orca_rundata.

int molfile_qm_sysinfo_t::num_occupied_B

number of occupied beta orbitals Definition at line 407 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, and read_orca_rundata.

char molfile_qm_sysinfo_t::runtitle[MOLFILE_BIGBUFSIZ]

title of run. Definition at line 412 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, and read_orca_rundata.

int molfile_qm_sysinfo_t::runtype

flag indicating the calculation method. Definition at line 400 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, read_orca_rundata, and read_qcschema_rundata.

int molfile_qm_sysinfo_t::scftype

SCF type: RHF, UHF, ROHF, GVB or MCSCF wfn. Definition at line 401 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, and read_orca_rundata.

int molfile_qm_sysinfo_t::status

indicates wether SCF and geometry optimization have converged properly. Definition at line 402 of file molfile_plugin.h. Referenced by read_gamess_rundata, and read_orca_rundata.

int molfile_qm_sysinfo_t::totalcharge

total charge of system. XXX: can be fractional in some DFT codes Definition at line 405 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_rundata.

char molfile_qm_sysinfo_t::version_string[MOLFILE_BUFSIZ]

QM code version information. Definition at line 415 of file molfile_plugin.h. Referenced by read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, and read_orca_rundata.

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

• molfile_plugin.h

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