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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]


Detailed Description

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

Definition at line 397 of file molfile_plugin.h.


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, and read_orca_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, and read_orca_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, and read_orca_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.


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