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molfile_qm_basis_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
int *	num_shells_per_atom
int *	num_prim_per_shell
float *	basis
int *	atomic_number
int *	angular_momentum
int *	shell_types

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Detailed Description

Data for QM basis set

Definition at line 422 of file molfile_plugin.h.

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Member Data Documentation

int* molfile_qm_basis_t::angular_momentum

3 ints per wave function coefficient do describe the cartesian components of the angular momentum. E.g. S={0 0 0}, Px={1 0 0}, Dxy={1 1 0}, or Fyyz={0 2 1}. Definition at line 432 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_basis_t::atomic_number

atomic numbers (chem. element) of atoms in basis set Definition at line 431 of file molfile_plugin.h. Referenced by read_basis_rundata, read_gamess_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_rundata.

float* molfile_qm_basis_t::basis

contraction coeffients and exponents for the basis functions in the form {exp(1), c-coeff(1), exp(2), c-coeff(2), ...}; array size = 2*num_basis_funcs The basis must NOT be normalized. Definition at line 426 of file molfile_plugin.h. Referenced by read_basis_rundata, read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_rundata.

int* molfile_qm_basis_t::num_prim_per_shell

number of shell primitives shell Definition at line 424 of file molfile_plugin.h. Referenced by read_basis_rundata, read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_rundata.

int* molfile_qm_basis_t::num_shells_per_atom

number of shells per atom Definition at line 423 of file molfile_plugin.h. Referenced by read_basis_rundata, read_cpmdlog_rundata, read_gamess_rundata, read_gaussian_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_rundata.

int* molfile_qm_basis_t::shell_types

type for each shell in basis Definition at line 436 of file molfile_plugin.h. Referenced by read_basis_rundata, read_gamess_rundata, read_molden_rundata, read_orca_rundata, and read_qcschema_rundata.

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

• molfile_plugin.h

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