tblite
Light-weight tight-binding framework
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molden.f90 File Reference

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.
 

Detailed Description

Provides Molden wavefunction input and output support.