#include <molfile_plugin.h>
Public Attributes | |
int | type |
int | spin |
int | excitation |
int | multiplicity |
char | info [MOLFILE_BUFSIZ] |
double | energy |
float * | wave_coeffs |
float * | orbital_energies |
float * | occupancies |
int * | orbital_ids |
Definition at line 550 of file molfile_plugin.h.
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energy of the electronic state. i.e. HF-SCF energy, CI state energy, MCSCF energy, etc. Definition at line 557 of file molfile_plugin.h. Referenced by read_timestep. |
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0 for ground state, 1,2,3,... for excited states Definition at line 553 of file molfile_plugin.h. Referenced by read_timestep. |
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string for additional type info Definition at line 555 of file molfile_plugin.h. Referenced by read_timestep. |
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spin multiplicity of the state, zero if unknown Definition at line 554 of file molfile_plugin.h. Referenced by read_timestep. |
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orbital occupancies Definition at line 564 of file molfile_plugin.h. Referenced by read_timestep. |
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list of orbital energies for wavefunction Definition at line 563 of file molfile_plugin.h. Referenced by read_timestep. |
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orbital ID numbers; If NULL then VMD will assume 1,2,3,...num_orbs. Definition at line 565 of file molfile_plugin.h. |
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1 for alpha, -1 for beta Definition at line 552 of file molfile_plugin.h. Referenced by read_timestep. |
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MOLFILE_WAVE_CANON, MOLFILE_WAVE_MCSCFNAT, ... Definition at line 551 of file molfile_plugin.h. Referenced by read_timestep. |
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expansion coefficients for wavefunction in the form {orbital1(c1),orbital1(c2),.....,orbitalM(cN)} Definition at line 561 of file molfile_plugin.h. Referenced by read_timestep. |