Manually calculate the Raman Intensities

bin/charge_density.py

@@ -10,6 +10,7 @@
 
 from modules.calculate_properties import get_CellParameters, get_AtomicPositions
 from modules.atom_data import BASIS_SET, PSEUDO_POTENTIALS
+from modules.constants import header
 
 # Required parameters
 parser = argparse.ArgumentParser(description='Create the CP2K simulation input.')
@@ -96,7 +97,7 @@
                     default='DZVP',
                     action='store',
                     required=False,
-                    choices=['DZVP', 'TZV2P'],
+                    choices=['SZV', 'DZVP', 'TZVP', 'TZV2P'],
                     metavar='BASIS_SET',
                     help='Gaussian basis set type.')
 parser.add_argument('--MaxSCFycles',
@@ -223,6 +224,8 @@
 # Parse the arguments
 arg = parser.parse_args()
 
+print(header.format('CP2K Input Creator'))
+
 # Read the cif file and get the lattice parameters and atomic positions
 cif_filename = os.path.join(arg.output_folder, arg.FrameworkName + '.cif')
 
@@ -236,7 +239,7 @@
 
 Kind_List = []
 
-for i, specie in enumerate(set(AtomicTypes)):
+for specie in set(AtomicTypes):
     Kind_List.append({
         "_": specie,
         'element': specie,

bin/chargemol.py

@@ -9,6 +9,7 @@
 
 from modules.calculate_properties import get_CellParameters, get_AtomicPositions
 from modules.atom_data import ATOMIC_NUMBER, CORE_NUM
+from modules.constants import header
 
 # Required parameters
 parser = argparse.ArgumentParser(description='Create the Chargemol simulation input.')
@@ -42,6 +43,8 @@
 
 arg = parser.parse_args()
 
+print(header.format('Chargemol Input Creator'))
+
 # Calculate self-consistent properties
 cif_filename = os.path.join(arg.output_folder, arg.FrameworkName + '.cif')
 

bin/convert_file.py

@@ -4,6 +4,7 @@
 
 import argparse
 
+from modules.constants import header
 from modules.io_files import (readCIF, saveCIF,
                               readChemicalJSON, saveChemicalJSON,
                               readGJF, saveGJF,
@@ -46,6 +47,8 @@
 # Parse the arguments
 arg = parser.parse_args()
 
+print(header.format('Structure Converter'))
+
 # Dictionary containing the function to read files
 read_dict = {
     'cif': readCIF,