Source code for scm.input_classes.drivers.adfnbo

from __future__ import annotations
from pathlib import Path
from typing import Iterable, Literal, Sequence
from scm.pisa.block import DriverBlock,EngineBlock,FixedBlock,FreeBlock,InputBlock
from scm.pisa.key import BoolKey,FloatKey,FloatListKey,IntKey,IntListKey,MultipleChoiceKey,PathStringKey,StringKey,BoolType

[docs]class ADFNBO(DriverBlock):
    r"""
    
    
    :ivar ADFFile: Path to TAPE21 file from which adfnbo reads data and to which adfnbo possibly writes data
    :vartype ADFFile: str | StringKey
    :ivar Copy: 
    :vartype Copy: BoolType | BoolKey
    :ivar Fock: 
    :vartype Fock: BoolType | BoolKey
    :ivar NBOKeyList: $NBO keylist
    :vartype NBOKeyList: str | StringKey
    :ivar Read: 
    :vartype Read: BoolType | BoolKey
    :ivar Spherical: 
    :vartype Spherical: BoolType | BoolKey
    :ivar TAPE15File: Path to the TAPE15 file from which adfnbo reads data
    :vartype TAPE15File: str | StringKey
    :ivar TestJob: include extra options in FILE47, such as NRT (natural resonance theory) which is expensive for large molecules
    :vartype TestJob: BoolType | BoolKey
    :ivar Write: 
    :vartype Write: BoolType | BoolKey
    :ivar Choose: 
    :vartype Choose: str | Sequence[str] | FreeBlock
    """
[docs]    class _Choose(FreeBlock):
        r"""
        
        
        """
        def __post_init__(self):
            pass
    def __post_init__(self):
        self.ADFFile: str | StringKey = StringKey(name='ADFFile', comment='Path to TAPE21 file from which adfnbo reads data and to which adfnbo possibly writes data', default='TAPE21')
        self.Copy: BoolType | BoolKey = BoolKey(name='Copy', default=False)
        self.Fock: BoolType | BoolKey = BoolKey(name='Fock', default=False)
        self.NBOKeyList: str | StringKey = StringKey(name='NBOKeyList', comment='$NBO keylist', default='BNDIDX NBONLMO=W AONBO=W AONLMO=W NLMOMO=W STERIC DIST')
        self.Read: BoolType | BoolKey = BoolKey(name='Read', default=False)
        self.Spherical: BoolType | BoolKey = BoolKey(name='Spherical', default=False)
        self.TAPE15File: str | StringKey = StringKey(name='TAPE15File', comment='Path to the TAPE15 file from which adfnbo reads data', default='TAPE15')
        self.TestJob: BoolType | BoolKey = BoolKey(name='TestJob', comment='include extra options in FILE47, such as NRT (natural resonance theory) which is expensive for large molecules', default=False)
        self.Write: BoolType | BoolKey = BoolKey(name='Write', default=False)
        self.Choose: str | Sequence[str] | FreeBlock = self._Choose(name='Choose')