#include <molfile_plugin.h>
Public Attributes | |
int | nimag |
int | nintcoords |
int | ncart |
int | num_basis_funcs |
int | num_basis_atoms |
int | num_shells |
int | wavef_size |
int | have_sysinfo |
int | have_carthessian |
int | have_inthessian |
int | have_normalmodes |
Definition at line 371 of file molfile_plugin.h.
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hessian in cartesian coords available Definition at line 388 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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hessian in internal coords available Definition at line 389 of file molfile_plugin.h. Referenced by read_basis_metadata, read_gamess_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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normal modes available Definition at line 390 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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Definition at line 387 of file molfile_plugin.h. Referenced by read_basis_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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number cartesian coordinates Definition at line 375 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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number of imaginary modes Definition at line 373 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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number internal coordinates Definition at line 374 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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number of atoms in basis set Definition at line 379 of file molfile_plugin.h. Referenced by read_basis_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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number of uncontracted basis functions in basis array Definition at line 378 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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total number of atomic shells Definition at line 380 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |
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size of the wavefunction i.e. size of secular eq. or # of cartesian contracted gaussian basis functions Definition at line 381 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata. |