Add initial asv benchmarks

benchmarks/__init__.py

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+

benchmarks/benchmarks.py

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+# Write the benchmarking functions here.
+# See "Writing benchmarks" in the asv docs for more information.
+import dqc
+import pyscf.dft
+import torch
+
+
+# create efield
+efield = (torch.tensor([0, 0, 0], dtype=torch.double).requires_grad_(),)
+
+# define molecule descriptions for benchmarking
+moldesc_h2o = "O 0.0000 0.0000 0.2217; H 0.0000 1.4309 -0.8867; H 0.0000 -1.4309 -0.8867"  # from CCCBDB, exp data
+moldesc_c4h5n = """N 0.0000 0.0000 2.1199; H 0.0000 0.0000 4.0021; C 0.0000 2.1182 0.6314;
+        C 0.0000 -2.1182 0.6314; C 0.0000 1.3372 -1.8608; C 0.0000 -1.3372 -1.8608;
+        H 0.0000 3.9843 1.4388; H 0.0000 -3.9843 1.4388; H 0.0000 2.5636 -3.4826;
+        H 0.0000 -2.5636 -3.4826"""
+
+# create moldesc dictionary so parameter names are easy to understand
+molecules = {'H2O': moldesc_h2o, 'C4H5N': moldesc_c4h5n}
+molecule_names = ['H2O', 'C4H5N']
+
+# define the qccalcs for benchmarking
+qccalcs = ['HF', 'LDA']
+
+
+class TimeCalcDQC:
+    """
+    Benchmark calculations for dqc with cc-pvdz
+    """
+    params = (molecule_names, qccalcs)
+    param_names = ['molecule', 'qccalc']
+
+    def setup(self, molecule_name, _):
+        moldesc = molecules[molecule_name]
+        self.m = dqc.Mol(moldesc, basis="cc-pvdz", grid=4, efield=efield)
+
+    def time_qccalc(self, _, qccalc):
+        if qccalc == 'HF':
+            # Hartree-Fock
+            self.qc = dqc.HF(self.m).run()
+        elif qccalc == 'LDA':
+            # LDA
+            self.qc = dqc.KS(self.m, xc="lda_x+lda_c_pw").run()
+        else:
+            raise ValueError(f'Unrecognized qccalc {qccalc}, must be one of {qccalcs}')
+
+
+class TimeCalcPySCF:
+    """
+    Benchmark engery calculations for PySCF with cc-pvdz
+    """
+    params = (molecule_names, qccalcs)
+    param_names = ['molecule', 'qccalc']
+
+    def setup(self, molecule_name, _):
+        moldesc = molecules[molecule_name]
+        self.m = pyscf.gto.M(atom=moldesc, basis="cc-pvdz", unit="Bohr")
+
+    def time_qccalc(self, _, qccalc):
+        if qccalc == 'HF':
+            # Hartree-Fock
+            pyscf.scf.RHF(self.m).kernel()
+        elif qccalc == 'LDA':
+            # LDA
+            mf = pyscf.dft.RKS(self.m, xc="lda_x+lda_c_pw")
+            mf.grids.level = 4
+            mf.kernel()
+        else:
+            raise ValueError(f'Unrecognized qccalc {qccalc}, must be one of {qccalcs}')
+
+
+class TimePropertiesDQC:
+    """
+    Benchmark property calculations for dqc with cc-pvdz
+    """
+    params = (molecule_names, qccalcs)
+    param_names = ['molecule', 'qccalc']
+
+    def setup(self, molecule_name, qccalc):
+        moldesc = molecules[molecule_name]
+        self.m = dqc.Mol(moldesc, basis="cc-pvdz", grid=4, efield=efield)
+
+        if qccalc == 'HF':
+            # Hartree-Fock
+            self.qc = dqc.HF(self.m).run()
+        elif qccalc == 'LDA':
+            # LDA
+            self.qc = dqc.KS(self.m, xc="lda_x+lda_c_pw").run()
+        else:
+            raise ValueError(f'Unrecognized qccalc {qccalc}, must be one of {qccalcs}')
+
+    def time_energy(self, _, __):
+        # calculate energy
+        self.qc.energy()
+
+    def time_ir_spectrum(self, _, __):
+        # calculate ir spectrum
+        self.m.atompos.requires_grad_()
+        dqc.ir_spectrum(self.qc, freq_unit='cm^-1')
+
+    def time_optimal_geometry(self, _, __):
+        # calculate optimal geometry
+        self.m.atompos.requires_grad_()
+        dqc.optimal_geometry(self.qc)
+
+    def time_vibration(self, _, __):
+        # calculate vibrational frequency
+        self.m.atompos.requires_grad_()
+        dqc.vibration(self.qc, freq_unit='cm^-1')