MAINT: Replace RHF by SCF

mcocdawc · Mar 8, 2018 · f5fe40f · f5fe40f
1 parent 874c8eb
commit f5fe40f
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Showing 4 changed files with 5 additions and 57 deletions.
diff --git a/src/chemopt/configuration.py b/src/chemopt/configuration.py
@@ -10,7 +10,7 @@
 from chemopt.utilities._decorators import Substitution
 
 values = {}
-values['hamiltonian'] = {'RHF', 'MP2', 'B3LYP', 'CCSD', 'CCSD(T)',
+values['hamiltonian'] = {'SCF', 'MP2', 'B3LYP', 'CCSD', 'CCSD(T)',
                          'RASSCF', 'CASPT2'}
 values['backend'] = {'molpro', 'molcas'}
 

diff --git a/src/chemopt/interface/molcas.py b/src/chemopt/interface/molcas.py
@@ -209,7 +209,7 @@ def _get_hamiltonian_str(hamiltonian, charge, multiplicity, start_orb, el_calc_i
             '$CurrDir',
             relpath(dirname(start_orb), dirname(el_calc_input)),
             basename(start_orb)))
-    if hamiltonian == 'RHF' or hamiltonian == 'B3LYP':
+    if hamiltonian == 'SCF' or hamiltonian == 'B3LYP':
         if start_orb is not None:
             H_str = '>COPY {} $WorkDir/INPORB\n'.format(start_orb_path)
         else:

diff --git a/src/chemopt/interface/molpro.py b/src/chemopt/interface/molpro.py
@@ -206,7 +206,7 @@ def _get_hamiltonian_str(hamiltonian, num_e, wfn_symmetry, multiplicity):
     if hamiltonian != 'B3LYP':
         hamiltonian_str += '{{rhf\n{wfn}}}'.format(wfn=wfn)
     # Intentionally not using elif here:
-    if hamiltonian != 'RHF':
+    if hamiltonian != 'SCF':
         hamiltonian_key = ''
         if hamiltonian in ['MP2', 'CCSD', 'CCSD(T)']:
             hamiltonian_key = hamiltonian.lower()

diff --git a/src/chemopt/zmat_optimisation.py b/src/chemopt/zmat_optimisation.py
@@ -246,7 +246,7 @@ def output_path(n):
         return join(el_calc_dir, '{}_{:03d}.log'.format(base, n))
 
     def start_orb_path(n):
-        if hamiltonian == 'RHF' or hamiltonian == 'B3LYP':
+        if hamiltonian == 'SCF' or hamiltonian == 'B3LYP':
             return join(el_calc_dir, '{}_{:03d}.ScfOrb'.format(base, n))
         elif hamiltonian == 'RASSCF' or hamiltonian == 'CASPT2':
             return join(el_calc_dir, '{}_{:03d}.RasOrb'.format(base, n))
@@ -448,7 +448,7 @@ def output_path(n):
         return join(el_calc_dir, '{}_{:03d}.log'.format(base, n))
 
     def start_orb_path(n):
-        if hamiltonian == 'RHF' or hamiltonian == 'B3LYP':
+        if hamiltonian == 'SCF' or hamiltonian == 'B3LYP':
             return join(el_calc_dir, '{}_{:03d}.ScfOrb'.format(base, n))
         elif hamiltonian == 'RASSCF' or hamiltonian == 'CASPT2':
             return join(el_calc_dir, '{}_{:03d}.RasOrb'.format(base, n))
@@ -538,58 +538,6 @@ def grad_V(values=None, get_calculated=False,
 
     return V, grad_V
 
-# def _get_symbolic_opt_V(
-#         zmolecule, symbols, el_calc_dir, md_out, backend,
-#         hamiltonian, basis, charge, title, multiplicity,
-#         etol, gtol, max_iter, num_procs, mem_per_proc, **kwargs):
-#     # Because substitution has a sideeffect on self
-#     zmolecule = zmolecule.copy()
-#     value_cols = ['bond', 'angle', 'dihedral']
-#     symbolic_expressions = [s for s, v in symbols]
-#
-#     def V(values=None, get_calculated=False,
-#           calculated=[]):  # pylint:disable=dangerous-default-value
-#         if get_calculated:
-#             return calculated
-#         elif values is not None:
-#             substitutions = list(zip(symbolic_expressions, values))
-#             new_zmat = zmolecule.subs(substitutions)
-#
-#             result = calculate(
-#                 molecule=new_zmat, forces=True, el_calc_input=el_calc_input,
-#                 backend=backend, hamiltonian=hamiltonian, basis=basis,
-#                 charge=charge, title=title,
-#                 multiplicity=multiplicity,
-#                 num_procs=num_procs, mem_per_proc=mem_per_proc, **kwargs)
-#
-#             energy, grad_energy_X = result['energy'], result['gradient']
-#
-#             grad_energy_C = _get_grad_energy_C(new_zmat, grad_energy_X)
-#             zm_values_rad = zmolecule.loc[:, value_cols].values
-#             zm_values_rad[:, [1, 2]] = sympy.rad(zm_values_rad[:, [1, 2]])
-#             energy_symb = np.sum(zm_values_rad * grad_energy_C)
-#             grad_energy_symb = sympy.Matrix([
-#                 energy_symb.diff(arg) for arg in symbolic_expressions])
-#             grad_energy_symb = np.array(grad_energy_symb.subs(substitutions))
-#             grad_energy_symb = grad_energy_symb.astype('f8').flatten()
-#
-#             new_zmat.metadata['energy'] = energy
-#             new_zmat.metadata['symbols'] = substitutions
-#             calculated.append({'energy': energy, 'structure': new_zmat,
-#                                'symbols': substitutions})
-#             with open(md_out, 'a') as f:
-#                 f.write(_get_table_row(calculated, grad_energy_symb))
-#
-#             if is_converged(calculated, etol=etol):
-#                 raise ConvergenceFinished(successful=True)
-#             elif len(calculated) >= max_iter:
-#                 raise ConvergenceFinished(successful=False)
-#
-#             return energy, grad_energy_symb
-#         else:
-#             raise ValueError
-#     return V
-
 
 def _get_grad_energy_C(zmat, grad_energy_X):
     grad_X = zmat.get_grad_cartesian(as_function=False, drop_auto_dummies=True)