Add Jablonski Diagram plot

README.md

@@ -107,5 +107,10 @@ diagram.fig.show()
 ```
 If you use the command `diagram.plot()` now all the changes will be overwritten, so these minor adjustment must be done after.
 
+## Plot Jablonski-diagram
+An example is provided in the tests directory  
+
+![alt tag](https://github.com/lenhanpham/PyEnergyDiagrams/blob/master/md_images/Ir-complex-Jablonski-diagram.png)
+
 ### Contributors
 Thanks to Kalyan Jyoti Kalita for the arrow functionality and O2-AC, agrass15268 for bug fixing.

energydiagram/extracttddft.py

@@ -0,0 +1,63 @@
+"""
+ @author Le Nhan Pham
+ @website https://lenhanpham.github.io/
+ @create date 2023-01-30 21:37:41
+ @modify date 2023-01-30 21:37:41
+"""
+
+
+def extractTd(file):
+    """
+    This fucntion is used when tdddft 50-50 is used in the input of Gaussian
+    """
+    ss = 'Excitation energies and oscillator strengths'
+    with open(file, 'r') as f:
+        numSstates = 0
+        numTstates = 0
+        Senergies, Tenergies, Sstates, Tstates = [], [], [], []
+        for line in f:
+            if 'Excited State' in line:
+                    tempState = line.split()[3].split('-')[0]
+                    tempEnergy =float(line.split()[4])
+                    if float(tempState) == 3.000:
+                        Tenergies.append(tempEnergy)
+                        numTstates += 1 
+                        Tstates.append(numTstates)
+                    elif float(tempState) ==  1.000:
+                        Senergies.append(float(line.split()[4]))
+                        numSstates += 1
+                        Sstates.append(numSstates)
+
+        singlets = dict(zip(Sstates, Senergies))
+        triplets = dict(zip(Tstates, Tenergies))
+
+        return singlets, triplets
+
+def extractData2files(tdFile,):
+    """
+    This function is used when TDDFT runs for singlet and triplet are run separately
+    """
+    ss = 'Excitation energies and oscillator strengths'
+    with open(tdFile, 'r') as f:
+        numSstates = 0
+        numTstates = 0
+        Senergies, Sstates, Tenergies, Tstates = [], [], [], []
+        for line in f:
+            if 'Excited State' in line:
+                    tempState = line.split()[3].split("-")[0]
+                    tempEnergy =float(line.split()[4])
+                    if str(tempState) == "Singlet":
+                        Senergies.append(tempEnergy)
+                        numSstates += 1 
+                        Sstates.append(numSstates)
+                    elif str(tempState) == "Triplet":
+                        Tenergies.append(tempEnergy)
+                        numTstates += 1
+                        Tstates.append(numTstates)
+
+        singlets = dict(zip(Sstates, Senergies))
+        triplets = dict(zip(Tstates,Tenergies))
+        if str(tempState) == "Singlet":
+            return singlets
+        else:
+            return triplets

tests/Jablonski-diagram.py

@@ -0,0 +1,60 @@
+"""
+ @author Le Nhan Pham
+ @website https://lenhanpham.github.io/
+ @create date 2023-01-30 21:38:25
+ @modify date 2023-01-30 21:38:25
+"""
+
+
+import os, sys 
+file_path = 'E:\Projects\Martin-reaction\SET\SET\Ir-complex\def2tzvpd\energydiagram'
+sys.path.append(os.path.dirname(file_path))
+
+import matplotlib.pyplot as plt
+from energydiagram import ED, extracttddft 
+
+output="Ir-complex-Jablonski-diagram"
+singletLog ='Ir-complex-singlet-trans-tddft-singlet'
+tripletLog ='Ir-complex-singlet-trans-tddft-triplets'
+
+singlets = extracttddft.extractData2files(singletLog+".log")
+triplets = extracttddft.extractData2files(tripletLog+".log") 
+
+
+diagram = ED(aspect='auto')
+diagram.right_text_fontsize='xx-small'
+diagram.bottom_text_fontsize='xx-small'
+diagram.top_text_fontsize='xx-small'
+diagram.left_text_fontsize='xx-small'
+
+diagram.add_level(0,bottom_text='',top_text='0.00', right_text='S0',position=0, color = 'k')   #'S0'
+diagram.add_level(singlets[1],bottom_text=str(round(singlets[1],2)),top_text='', right_text='S1',position=0, color = 'k')   #'S0'
+diagram.add_level(triplets[1],bottom_text=str(round(triplets[1],2)),top_text='', right_text='T1',position=1, color = 'g')   #'T0'
+
+singlets.pop(1)
+for singlet in singlets:
+   diagram.add_level(singlets[singlet],bottom_text='',top_text='',right_text='',position=0, color = 'k')   #'S1' 
+
+triplets.pop(1) 
+for triplet in triplets:
+    diagram.add_level(triplets[triplet],bottom_text='',top_text='',right_text='',position=1, color = 'g')   #'T1'
+
+diagram.offset = 0.03
+
+
+
+
+
+diagram.plot() # this is the default ylabel
+
+diagram.ax.set_ylabel("Energy / eV")
+diagram.ax.set_xlabel("Electronic state")
+
+
+#diagram.fig.set_figwidth(10)
+diagram.ax.axes.get_xaxis().set_visible(True)
+diagram.ax.axes.xaxis.set_ticklabels([])
+diagram.ax.axes.set_xticks([], minor=False)
+diagram.ax.spines['bottom'].set_visible(True)
+plt.savefig(output + '.pdf')
+plt.savefig(output + '.svg')