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tblite
Light-weight tight-binding framework
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Provides Molden wavefunction input and output support. More...
Modules | |
| module | tblite_io_molden |
| The Molden writer produces a Molden input with the following sections: | |
Functions/Subroutines | |
| subroutine | tblite_io_molden::push_back (self, line) |
| Add line to the buffer with automatic resizing. | |
| subroutine, public | tblite_io_molden::load_molden (filename, mol, bas, wfn, error) |
| Read Molden file and construct structure, basis, and wavefunction objects. | |
| subroutine, public | tblite_io_molden::save_molden (filename, mol, bas, wfn, error) |
| Write tblite singlepoint data to a Molden file. | |
Provides Molden wavefunction input and output support.