scine_autocas.interfaces.molcas.input_handler

Handle molcas input.

This module implements a class to write molcas input files from a molcas settings object.

Classes

InputHandler()

Create Molcas input files.

class scine_autocas.interfaces.molcas.input_handler.InputHandler

Create Molcas input files.

__initial_orbitals(settings, input_file)

Create Molcas input to evaluate initial orbitals.

Parameters

settingsMolcas.Settings

stores all molcas related settings

input_fileio.IOBase

The already opened input file

__casscf(settings, input_file, orbital_file, alter)

Create Molcas input for casscf calculations.

Parameters

settingsSettings

the settings object from molcas

file_namestr

name of the input file

orbital_filestr

path to an modified orbital file. If specific orbitals are selected they are encoded in the typeindex in the orbital_file.

alterstr

a string to reorder orbitals, instead of doing that in the orbital file

__dmrg(settings, input_file, orbital_file, alter)

Create Molcas input for qcmaquis dmrg calculations.

Parameters

settingsSettings

the settings object from molcas

file_namestr

name of the input file

orbital_filestr

path to an modified orbital file. If specific orbitals are selected they are encoded in the typeindex in the orbital_file.

alterstr

a string to reorder orbitals, instead of doing that in the orbital file

write_input(settings, file_name, orbital_file=None, alter=None)

Write a basic Molcas input file, with respect of the strings in self.methods.

Parameters

settingsSettings

the settings object from molcas

file_namestr

name of the input file

orbital_filestr

path to an modified orbital file. If specific orbitals are selected they are encoded in the typeindex in the orbital_file.

alterstr

a string to reorder orbitals, instead of doing that in the orbital file

__dict__ = mappingproxy({'__module__': 'scine_autocas.interfaces.molcas.input_handler', '__doc__': 'Create Molcas input files.', '_InputHandler__initial_orbitals': <function InputHandler.__initial_orbitals>, '_InputHandler__casscf': <function InputHandler.__casscf>, '_InputHandler__dmrg': <function InputHandler.__dmrg>, 'write_input': <function InputHandler.write_input>, '__dict__': <attribute '__dict__' of 'InputHandler' objects>, '__weakref__': <attribute '__weakref__' of 'InputHandler' objects>, '__annotations__': {}})

__doc__ = 'Create Molcas input files.'

__module__ = 'scine_autocas.interfaces.molcas.input_handler'

__weakref__

list of weak references to the object (if defined)