Refactor constants in constants.py and update read_NRL_tojson.py to use new values for Bohr2Ang, Ryd2eV, and Harte2eV

Author: QG-phy

dptb/utils/constants.py

@@ -13,8 +13,17 @@
 anglrMId_r = {0:'s',1:'p',2:"d",3:"f",4:"g",5:"h"}
 
 SKBondType = {0:'sigma',1:'pi',2:'delta'}
-au2Ang = 0.529177249
-Bohr2Ang = 0.529177249
+au2Ang = 0.529177210903
+Bohr2Ang = 0.529177210903
+Harte2eV = 27.211386245988
+Ryd2eV   = 13.605693122994
+
+dtype_dict = {"float32": torch.float32, "float64": torch.float64}
+# k = Boltzmann # k is the Boltzmann constant in old NEGF module
+Coulomb = 6.24150974e18 # in the unit of eV*Angstrom
+eV2J = 1.6021766208e-19 # in the unit of J
+
+
 # bond integral index in DFTB sk files. specific.
 SKAnglrMHSID = {'dd':np.array([0,1,2]),
                 'dp':np.array([3,4]), 'pd':np.array([3,4]),
@@ -99,7 +108,3 @@
         }
 
 
-dtype_dict = {"float32": torch.float32, "float64": torch.float64}
-# k = Boltzmann # k is the Boltzmann constant in old NEGF module
-Coulomb = 6.24150974e18 # in the unit of eV*Angstrom
-eV2J = 1.6021766208e-19 # in the unit of J

dptb/utils/read_NRL_tojson.py

@@ -5,10 +5,14 @@
 import json
 import logging
 log = logging.getLogger(__name__)
+from dptb.utils.constants import Bohr2Ang, Ryd2eV, Harte2eV
 
-bohr2ang = con.value('Bohr radius')*1e10
-harte2ev = con.value('Hartree energy in eV')
-ryd2ev = con.value('Rydberg constant times hc in eV')
+#bohr2ang = con.value('Bohr radius')*1e10
+#harte2ev = con.value('Hartree energy in eV')
+#ryd2ev = con.value('Rydberg constant times hc in eV')
+bohr2ang = Bohr2Ang
+ryd2ev = Ryd2eV
+harte2ev = Harte2eV
 
 def read_nrl_file(nrl_file):
     with open(nrl_file, 'r') as f: