v0 of FeatherBench

src/LR/ppLR.f90

@@ -72,11 +72,14 @@ subroutine ppLR(TDA, nOO, nVV, Bpp, Cpp, Dpp, Om1, X1, Y1, Om2, X2, Y2, EcRPA)
     M(    1:nVV    ,nVV+1:nOO+nVV) = -           Bpp(1:nVV,1:nOO)
     M(nVV+1:nOO+nVV,    1:nVV)     = + transpose(Bpp(1:nVV,1:nOO))
 
-    !! Diagonalize the p-p matrix
+    if((nOO .eq. 0) .or. (nVV .eq. 0)) then
-    !if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV, M, Om, Z)
-    !! Split the various quantities in p-p and h-h parts
-    !call sort_ppRPA(nOO, nVV, Om, Z, Om1, X1, Y1, Om2, X2, Y2)
 
+      ! Diagonalize the p-p matrix
+      if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV, M, Om, Z)
+      ! Split the various quantities in p-p and h-h parts
+      call sort_ppRPA(nOO, nVV, Om, Z, Om1, X1, Y1, Om2, X2, Y2)
+
+    else
 
         thr_d   = 1d-6   ! to determine if     diagonal elements of L.T x R are close enouph to 1
         thr_nd  = 1d-6   ! to determine if non-diagonal elements of L.T x R are close enouph to 1
@@ -107,6 +110,8 @@ subroutine ppLR(TDA, nOO, nVV, Bpp, Cpp, Dpp, Om1, X1, Y1, Om2, X2, Y2, EcRPA)
 
     endif
 
+  end if
+
   ! Compute the RPA correlation energy
   EcRPA = 0.5d0 * (sum(Om1) - sum(Om2) - trace_matrix(nVV, Cpp) - trace_matrix(nOO, Dpp))
   EcRPA1 = +sum(Om1) - trace_matrix(nVV, Cpp)

test/export_tobench.py

@@ -0,0 +1,26 @@
+
+import sys
+
+
+def read_quantities_from_file(filename):
+    quantities = {}
+
+    with open(filename, 'r') as file:
+        lines = file.readlines()
+        for i in range(0, len(lines), 2):
+            # Remove any leading or trailing whitespace/newline characters
+            quantity_name = lines[i].strip()
+            quantity_value = float(lines[i+1].strip())
+            quantities[quantity_name] = quantity_value
+
+    return quantities
+
+def print_quantities(quantities):
+    for key, value in quantities.items():
+        print(f'"{key}": {value},')
+
+filename = sys.argv[1]
+
+quantities = read_quantities_from_file(filename)
+print_quantities(quantities)
+

tests/create_database.py

@@ -1,12 +1,39 @@
 
-import sqlite3
+import argparse
 
 from molecule import save_molecules_to_json, load_molecules_from_json
-from molecule import create_database, add_molecule_to_db
+from molecule import create_database, add_molecule_to_db, remove_database
 
 from feather_bench import FeatherBench
 
 
+parser = argparse.ArgumentParser(description="Benchmark Data Sets")
+
+parser.add_argument(
+    '-s', '--set_type',
+    choices=['light', 'medium', 'heavy'],
+    default='light',
+    help="Specify the type of data set: light (default), medium, or heavy."
+)
+
+
+args = parser.parse_args()
+
+if args.set_type == 'light':
+    bench = 'FeatherBench'
+    bench_title = "\n\nSelected Light Benchmark: {}\n\n".format(bench)
+elif args.set_type == 'medium':
+    bench = 'BalanceBench'
+    bench_title = "\n\nSelected Medium Benchmark: {}\n\n".format(bench)
+elif args.set_type == 'heavy':
+    bench = 'TitanBench'
+    bench_title = "\n\nSelected Heavy Benchmark: {}\n\n".format(bench)
+else:
+    bench_title = "\n\nSelected Light Benchmark: {}\n\n".format(bench)
+
+
+db_name = '{}.db'.format(bench)
+
 
 # Save molecules to JSON
 #save_molecules_to_json(FeatherBench, 'FeatherBench.json')
@@ -15,8 +42,8 @@ from feather_bench import FeatherBench
 #loaded_molecules = load_molecules_from_json('FeatherBench.json')
 #print(loaded_molecules)
 
-# Create a database and add molecules
+#remove_database(db_name)
-db_name = 'FeatherBench.db'
+
 create_database(db_name)
 for molecule in FeatherBench:
     add_molecule_to_db(db_name, molecule)

tests/feather_bench.py

@@ -11,43 +11,35 @@ He = Molecule(
     properties={
         "properties_rhf":{
             "6-31g": {
-                "RHF energy": -2.855160426884076,
+                "RHF energy": -2.855160426154444,
-                "RHF HOMO energy": -0.914126628614305,
+                "RHF HOMO energy": -0.914126628640145,
-                "RHF LUMO energy": 1.399859335225087,
+                "RHF LUMO energy": 1.399859335255765,
-                "RHF dipole moment": 0.000000000000000,
+                "RHF dipole moment": 0.0,
-                "RMP2 correlation energy": -0.011200122910187,
+                "MP2 correlation energy": -0.011200122909934,
-                "CCD correlation energy": -0.014985063408247,
+                "CCD correlation energy": -0.014985063116,
-                "DCD correlation energy": -0.014985062907429,
+                "CCSD correlation energy": -0.015001711549092,
-                "CCSD correlation energy": -0.015001711549550,
+                "drCCD correlation energy": -0.01884537385338,
-                "drCCD correlation energy": -0.018845374502248,
+                "rCCD correlation energy": -0.016836322809386,
-                "rCCD correlation energy": -0.016836324636164,
+                "crCCD correlation energy": 0.008524676641474,
-                "crCCD correlation energy": 0.008524677369855,
+                "lCCD correlation energy": -0.00808242082105,
-                "lCCD correlation energy": -0.008082420815100,
+                "CIS singlet excitation energy": 1.911193619991987,
-                "pCCD correlation energy": -0.014985062519068,
+                "CIS triplet excitation energy": 1.455852629458543,
-                "RCIS singlet excitation energy": 1.911193619935257,
+                "phRPA correlation energy": -0.018845374128748,
-                "RCIS triplet excitation energy": 1.455852629402236,
+                "phRPAx correlation energy": -0.015760565120758,
-                "phRRPA correlation energy": -0.018845374129105,
+                "crRPA correlation energy": -0.008868581132249,
-                "phRRPAx correlation energy": -0.015760565121283,
+                "ppRPA correlation energy": -0.008082420814972,
-                "crRRPA correlation energy": -0.008868581132405,
+                "G0F2 correlation energy": -0.011438430540104,
-                "ppRRPA correlation energy": -0.008082420815100,
+                "G0F2 HOMO energy": -0.882696116274599,
-                "RG0F2 correlation energy": -0.011438430540374,
+                "G0F2 LUMO energy": 1.383080391842522,
-                "RG0F2 HOMO energy": -0.882696116247871,
+                "G0W0 correlation energy": -0.019314094399372,
-                "RG0F2 LUMO energy": 1.383080391811630,
+                "G0W0 HOMO energy": -0.87053388021722,
-                "evRGF2 correlation energy": -0.011448483158486,
+                "G0W0 LUMO energy": 1.377171287041735,
-                "evRGF2 HOMO energy": -0.881327878713477,
+                "evGW correlation energy": -0.019335511771337,
-                "evRGF2 LUMO energy": 1.382458968133448,
+                "evGW HOMO energy": -0.868460640984803,
-                "RG0W0 correlation energy": -0.019314094399756,
+                "evGW LUMO energy": 1.376287581502582,
-                "RG0W0 HOMO energy": -0.870533880190454,
+                "G0T0pp correlation energy": -0.008161908540634,
-                "RG0W0 LUMO energy": 1.377171287010956,
+                "G0T0pp HOMO energy": -0.898869172597701,
-                "evRGW correlation energy": -0.019335511771724,
+                "G0T0pp LUMO energy": 1.383928087417952,
-                "evRGW HOMO energy": -0.868460640957913,
-                "evRGW LUMO energy": 1.376287581471769,
-                "RG0T0pp correlation energy": -0.008082420815100,
-                "RG0T0pp HOMO energy": -0.914126628614305,
-                "RG0T0pp LUMO energy": 1.399859335225087,
-                "evRGTpp correlation energy": -0.008082420815100,
-                "evRGTpp HOMO energy": -0.914126628614305,
-                "evRGTpp LUMO energy": 1.399859335225087
             }
         },
         "properties_uhf":{
@@ -58,8 +50,51 @@ He = Molecule(
             "6-31g": {
             }
         },
-        "properties_rohf":{
+    }
-            "6-31g": {
+)
+
+# ---
+
+H2O = Molecule(
+    name="H2O",
+    multiplicity=1,
+    geometry=[
+        {"element": "O", "x":  0.0000, "y": 0.0000, "z": 0.0000},
+        {"element": "H", "x":  0.7571, "y": 0.0000, "z": 0.5861},
+        {"element": "H", "x": -0.7571, "y": 0.0000, "z": 0.5861}
+    ],
+    properties={
+        "properties_rhf":{
+            "cc-pvdz": {
+                "RHF energy": -85.21935817501823,
+                "RHF HOMO energy": -0.493132793449897,
+                "RHF LUMO energy": 0.185534869842355,
+                "RHF dipole moment": 0.233813698748474,
+                "MP2 correlation energy": -0.203978216774657,
+                "CCD correlation energy": -0.212571260121257,
+                "CCSD correlation energy": -0.213302190845899,
+                "drCCD correlation energy": -0.231281853419338,
+                "rCCD correlation energy": -0.277238348710547,
+                "crCCD correlation energy": 0.18014617422324,
+                "lCCD correlation energy": -0.15128653432796,
+                "CIS singlet excitation energy": 0.338828950934568,
+                "CIS triplet excitation energy": 0.304873339484139,
+                "phRPA correlation energy": -0.231281866582435,
+                "phRPAx correlation energy": -0.310796738307943,
+                "crRPA correlation energy": -0.246289801609294,
+                "ppRPA correlation energy": -0.151286536255888,
+                "G0F2 correlation energy": -0.217807591229668,
+                "G0F2 HOMO energy": -0.404541451101377,
+                "G0F2 LUMO energy": 0.16650398400197,
+                "G0W0 correlation energy": -0.23853664665404,
+                "G0W0 HOMO energy": -0.446828623007469,
+                "G0W0 LUMO energy": 0.173026609033024,
+                "evGW correlation energy": -0.239414217281308,
+                "evGW HOMO energy": -0.443076613314424,
+                "evGW LUMO energy": 0.172691758111392,
+                "G0T0pp correlation energy": -0.156214864467344,
+                "G0T0pp HOMO energy": -0.452117482732615,
+                "G0T0pp LUMO energy": 0.16679206983464,
             }
         }
     }
@@ -67,24 +102,9 @@ He = Molecule(
 
 # ---
 
-#H2O = Molecule(
-#    name="H2O",
-#    multiplicity=1,
-#    geometry=[
-#        {"element": "O", "x":  0.0000, "y": 0.0000, "z": 0.0000},
-#        {"element": "H", "x":  0.7571, "y": 0.0000, "z": 0.5861},
-#        {"element": "H", "x": -0.7571, "y": 0.0000, "z": 0.5861}
-#    ],
-#    properties={
-#        "cc-pvdz": {
-#    }
-#)
-
-# ---
-
 FeatherBench = [
     He, 
-    #H2O
+    H2O
 ]
 
 

tests/inp/methods.RHF

@@ -3,7 +3,7 @@
 # MP2 MP3
   T   T
 # CCD pCCD DCD CCSD CCSD(T)
-  T   T    T   T    F
+  T   F    F   T    F
 # drCCD rCCD crCCD lCCD
   T     T    T     T
 # CIS CIS(D) CID CISD FCI
@@ -11,11 +11,11 @@
 # phRPA phRPAx crRPA ppRPA
   T     T      T     T 
 # G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
-  T    T     F     F    F    F
+  T    F     F     F    F    F
 # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
   T    T    F    F        F      F
 # G0T0pp evGTpp qsGTpp ufG0T0pp
-  T      T      F      F
+  T      F      F      F
 # G0T0eh evGTeh qsGTeh
   F      F      F
 # Rtest Utest Gtest

tests/molecule.py

@@ -1,7 +1,11 @@
 
+import os
 import json
 import sqlite3
 
+from utils import print_col
+
+
 class Molecule:
     def __init__(self, name, multiplicity, geometry, properties):
         self.name = name
@@ -38,23 +42,64 @@ def load_molecules_from_json(filename):
 
 
 def create_database(db_name):
+    if os.path.exists(db_name):
         conn = sqlite3.connect(db_name)
         cursor = conn.cursor()
-    cursor.execute('''CREATE TABLE IF NOT EXISTS molecules
+        # Check if the table already exists
+        cursor.execute("SELECT name FROM sqlite_master WHERE type='table' AND name='molecules';")
+        table_exists = cursor.fetchone()
+        
+        if table_exists:
+            print_col(f"Database '{db_name}' already exists and table 'molecules' is already created.", "yellow")
+        else:
+            # Create the table if it does not exist
+            cursor.execute('''CREATE TABLE molecules
+                              (name TEXT, multiplicity INTEGER, geometry TEXT, properties TEXT)''')
+            conn.commit()
+            print_col(f"Table 'molecules' created in existing database '{db_name}' successfully.", "green")
+        conn.close()
+    else:
+        # Create the database and table
+        conn = sqlite3.connect(db_name)
+        cursor = conn.cursor()
+        cursor.execute('''CREATE TABLE molecules
                           (name TEXT, multiplicity INTEGER, geometry TEXT, properties TEXT)''')
         conn.commit()
         conn.close()
+        print_col(f"Database '{db_name}' created and table 'molecules' added successfully.", "green")
 
 def add_molecule_to_db(db_name, molecule):
+
     conn = sqlite3.connect(db_name)
     cursor = conn.cursor()
+
+    # Convert geometry and properties to JSON strings
     geometry_str = json.dumps(molecule.geometry)
     energies_str = json.dumps(molecule.properties)
-    cursor.execute("INSERT INTO molecules VALUES (?, ?, ?, ?)",
+
+    # Check if the molecule already exists
+    cursor.execute("SELECT COUNT(*) FROM molecules WHERE name = ?", (molecule.name,))
+    count = cursor.fetchone()[0]
+    
+    if count > 0:
+        print_col(f"Molecule '{molecule.name}' already exists in {db_name}.", "yellow")
+    else:
+        # Insert the molecule if it does not exist
+        cursor.execute("INSERT INTO molecules (name, multiplicity, geometry, properties) VALUES (?, ?, ?, ?)",
                        (molecule.name, molecule.multiplicity, geometry_str, energies_str))
         conn.commit()
+        print_col(f"'{molecule.name}' added to {db_name} successfully.", "green")
+    
     conn.close()
 
+
+def remove_database(db_name):
+    if os.path.exists(db_name):
+        os.remove(db_name)
+        print_col(f"Database '{db_name}' removed successfully.", "red")
+    else:
+        print_col(f"Database '{db_name}' does not exist.", "red")
+
 def get_molecules_from_db(db_name):
     conn = sqlite3.connect(db_name)
     cursor = conn.cursor()