示例#1
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def gradient_programs():
    """ Constructs a list of program modules implementing
        gradient output readers.
    """
    return pm.program_modules_with_function(pm.Job.GRADIENT)
示例#2
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def hessian_programs():
    """ Constructs a list of program modules implementing
        Hessian output readers.
    """
    return pm.program_modules_with_function(pm.Job.HESSIAN)
示例#3
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def dipole_moment_programs():
    """ Constructs a list of program modules implementing
        static dipole moment output readers.
    """
    return pm.program_modules_with_function(pm.Job.DIP_MOM)
示例#4
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def polarizability_programs():
    """ Constructs a list of program modules implementing
        polarizability tensor output readers.
    """
    return pm.program_modules_with_function(pm.Job.POLAR)
示例#5
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def opt_zmatrix_programs():
    """ Contucts a list of program modules implementing
        optimized Z-Matrix output readers.
    """
    return pm.program_modules_with_function(pm.Job.OPT_ZMA)
示例#6
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def vpt2_programs():
    """ Constructs a list of program modules implementing
        2nd-order vibrational perturbation theory (VPT2) output readers.
    """
    return pm.program_modules_with_function(pm.Job.VPT2)
示例#7
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def opt_geometry_programs():
    """ Constructs a list of program modules implementing
        optimized geometry output readers.
    """
    return pm.program_modules_with_function(pm.Job.OPT_GEO)
示例#8
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def programs():
    """ Constructs a list of available electronic structure programs.
        At minimum, each program must have an energy reader to be enumerated.
    """
    return pm.program_modules_with_function(pm.Job.ENERGY)
示例#9
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def irc_programs():
    """ Constructs a list of program modules implementing
        Intrinsic Reaction Coordinate output readers.
    """
    return pm.program_modules_with_function(pm.Job.IRC_PTS)
示例#10
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def normal_coordinates_programs():
    """ Constructs a list of program modules implementing
        normal coordinate output readers.
    """
    return pm.program_modules_with_function(pm.Job.NORM_COORDS)
示例#11
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def harmonic_frequencies_programs():
    """ Constructs a list of program modules implementing
        harmonic vibrarional frequency output readers.
    """
    return pm.program_modules_with_function(pm.Job.HARM_FREQS)