def success_list(prog): """ Constructs a list of successes that be identified from the output file. :param prog: the electronic structure program to use as a backend :type prog: str """ return pm.call_module_function(prog, pm.Job.SUCCESS_LST)
def vpt2(prog, output_str): """ Reads VPT2 information from the output string. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.VPT2, # *args output_str)
def program_version(prog, output_str): """ Reads the version of the electronic structure code from the output file. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.PROG_VERS, # *args output_str)
def irc_path(prog, output_str): """ read irc_path from the output string :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.IRC_PATH, # *args output_str)
def has_normal_exit_message(prog, output_str): """ Assess whether the output file string contains the normal program exit message. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.EXIT_MSG, # *args output_str)
def polarizability(prog, output_str): """ Reads the polarizability tensor from the output string. Returns the dipole moment in _. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.POLAR, # *args output_str)
def normal_coordinates(prog, output_str): """ Reads the displacement along the normal modes from the output string. Returns the coordinates in Bohr. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.NORM_COORDS, # *args output_str)
def opt_zmatrix(prog, output_str): """ Reads the optimized Z-Matrix from the output string. Returns the geometry in Bohr+Radians. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.OPT_ZMA, # *args output_str)
def _opt_geometry(prog, output_str): """ Reads the optimized geometry from the output string. Returns the geometry in Bohr. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.OPT_GEO, # *args output_str)
def irc_points(prog, output_str): """ Reads the geometries, gradients, and Hessians at each point along the Intrinsic Reaction Coordinate from the output string. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.IRC_PTS, # *args output_str)
def dipole_moment(prog, output_str): """ Reads the static dipole moment from the output string. Returns the dipole moment in Debye. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.DIP_MOM, # *args output_str)
def has_error_message(prog, error, output_str): """ Assess whether the output file string contains error messages for any of the procedures in the job. :param prog: electronic structure program to use as a backend :type prog: str :param error: a key indicating the type of error message :type error: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.ERR_MSG, # *args error, output_str)
def harmonic_frequencies(prog, output_str): """ Reads the harmonic vibrational frequencies from the output string. Returns the frequencies in cm-1. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ harm_freqs = pm.call_module_function( prog, pm.Job.HARM_FREQS, # *args output_str) if harm_freqs is not None: assert all(isinstance(val, float) for val in harm_freqs) assert numpy.shape(harm_freqs)[1] == 3
def hessian(prog, output_str): """ Reads the Hessian from the output string. Returns the Hessian in atomic units. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ hess = pm.call_module_function( prog, pm.Job.HESSIAN, # *args output_str) if hess is not None: assert numpy.allclose(hess, numpy.transpose(hess)) return hess
def check_convergence_messages(prog, error, success, output_str): """ Assess whether the output file string contains messages denoting all of the requested procedures in the job have converged. :param prog: electronic structure program to use as a backend :type prog: str :param error: a key indicating the type of error message :type error: str :param success: a key indicating the type of success message :type success: str :param output_str: string of the program's output file :type output_str: str """ return pm.call_module_function( prog, pm.Job.CONV_MSG, # *args error, success, output_str)
def gradient(prog, output_str): """ Reads the gradient from the output string. Returns the gradient in atomic units. :param prog: electronic structure program to use as a backend :type prog: str :param output_str: string of the program's output file :type output_str: str """ grad = pm.call_module_function( prog, pm.Job.GRADIENT, # *args output_str) # if grad is not None: # assert all(isinstance(val, float) for val in grad) # assert numpy.shape(grad)[1] == 3 return grad
def energy(prog, method, output_str): """ Reads the electronic energy from the output string. Returns the energy in Hartrees. :param prog: electronic structure program to use as a backend :type prog: str :param method: electronic structure method :type method: str :param output_str: string of the program's output file :type output_str: str """ ene = pm.call_module_function( prog, pm.Job.ENERGY, # *args method, output_str) if ene is not None: assert isinstance(ene, float) return ene