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a

esta.grrmBag.a

get_irc_path(filename, path_direction=False)

read log file or any other file containing IRC path information:

input: 
string; filename
string;optinal, path_direction can be forward or reversed
            default is forward direction
output: 
plot the path in png file named filename.png

Reading starts from following .............. Energy profile along IRC Length (A amu½) Energy (Hartree) -61.2536469474 -140.1040646722

 ..
 ..
 ..
 30.6359900582         -140.0788979553
 30.8934801390         -140.0788985106


 Reverse
 Length (A amu1/2)       Energy (Hartree)
 -30.8934801390         -140.0788985106
 -30.6359900582         -140.0788979553
 ..
 ..
 60.7900934845         -140.1040632542
 61.2536469474         -140.1040646722

get_EQ_IRC(filename, natoms=None)

get the eq structures from the IRC calculations

input: 
    filename: str, name of the IRC log file
output: 
   position: array of shape (2, natoms, 3) ; 2 for two EQ strs 
   label: list of atomic symbols of shape (2, natoms); 2 for eq strs

get_EQ_TS_IRC(filename, natoms=None)

get the EQ and TS structures from the IRC calculations

input: 
    filename: str, name of the IRC log file
output: 
   position: array of shape (3, natoms, 3) ; 3 for two EQ and 1 TS strs 
   label: list of atomic symbols of shape (3, natoms); 3 for 2 eq strs and 1 TS strs

get_natoms_IRC(filename) -> int

get no. of atoms present in a strs in IRC log file

get_free_energy(filename)

get free energy of all Geometry strs in Hartree from grrm log file of IRC calculations

.. Check following matches:: Thermochemistry at 298.150 K, 1.000 Atm Thermochemistry (use all positive eigenvalues) at 298.15 K, 1.00 Atm Thermochemistry (after the above replacements)