QM run info. More...
#include <molfile_plugin.h>
Public Attributes | |
char | basis_string [MOLFILE_BUFSIZ] |
basis name as "nice" string. More... | |
char | geometry [MOLFILE_BUFSIZ] |
type of provided geometry, XXX: remove? e.g. More... | |
int | memory |
amount of memory used in Mbyte. More... | |
int | nproc |
number of processors used. More... | |
double * | nuc_charge |
array(natom) containing the nuclear charge of atom i More... | |
int | num_electrons |
number of electrons. More... | |
int | num_occupied_A |
number of occupied alpha orbitals More... | |
int | num_occupied_B |
number of occupied beta orbitals More... | |
char | runtitle [MOLFILE_BIGBUFSIZ] |
title of run. 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 | totalcharge |
total charge of system. More... | |
char | version_string [MOLFILE_BUFSIZ] |
QM code version information. More... | |
QM run info.
Parameters that stay unchanged during a single file.
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.
Hosted by GitHub | 1.8.17 |