Added 1e_socc to rasci_parser

added RASCI-SOC example

examples/soc_rasci.py

@@ -0,0 +1,86 @@
+# Spin-orbit coupling calculation using TD-DFT and RASCI
+from pyqchem.qchem_core import get_output_from_qchem
+from pyqchem.qc_input import QchemInput
+from pyqchem.structure import Structure
+from pyqchem.parsers.parser_rasci import parser_rasci
+
+
+molecule = Structure(coordinates=[[  1.2452100000,    0.8399100000,    0.0000000000],
+                                  [ -0.0000000000,    0.0000000000,    0.0000000000],
+                                  [ -1.2452100000,    0.8399100000,   -0.0000000000],
+                                  [ -0.0000000000,   -0.6635500000,    0.8647500000],
+                                  [  0.0000000000,   -0.6635500000,   -0.8647500000],
+                                  [  1.6893340004,    1.1394772932,    0.9278761732],
+                                  [  1.6893332483,    1.1394767859,   -0.9278810935],
+                                  [ -1.1704700000,    1.9087200000,    0.0000000000],
+                                  [ -2.2082000000,    0.3702300000,    0.0000000000]],
+                     symbols=['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'],
+                     charge=0,
+                     multiplicity=3)
+
+
+basis_name = 'cc-pVDZ'
+qc_input_rasci = QchemInput(molecule,
+                            jobtype='sp',
+                            exchange='hf',
+                            correlation='rasci',
+                            unrestricted=False,
+                            # thresh=14,
+                            scf_convergence=8,
+                            max_cis_cycles=100,
+                            max_scf_cycles=100,
+                            basis=basis_name,
+                            ras_elec=6,
+                            ras_act=5,
+                            ras_occ=9,
+                            ras_spin_mult=0,
+                            ras_roots=4,
+                            calc_soc=1,
+                            n_frozen_core=0,
+                            state_analysis=True,
+                            set_iter=300,
+                            )
+
+output = get_output_from_qchem(qc_input_rasci,
+                               processors=4,
+                               force_recalculation=False,
+                               parser=parser_rasci,
+                               store_full_output=True,
+                               )
+
+# print calculation data
+for i, state in enumerate(output['excited_states']):
+    print('Energy state {} ({}):  {:18.12f} au'.format(i+1, state['multiplicity'], state['total_energy']))
+    print('Transition energy  {:4.8} eV'.format(state['excitation_energy']))
+    print(' Alpha  Beta   Amplitude')
+    for j, conf in enumerate(state['configurations']):
+        try:
+            print('     {}     {}  {:8.3f}'.format(conf['origin'], conf['target'], conf['amplitude']))
+        except KeyError:
+            print('  {}  {} {:8.3f}'.format(conf['alpha'], conf['beta'], conf['amplitude']))
+
+n_states = len(output['excited_states'])
+
+print('\n1-elec SOCC (cm-1) [states x states]')
+print('   ' + ''.join(['{:^18}'.format(n) for n in range(1, n_states+1)]))
+for i in range(1, n_states+1):
+    line = '{:3}'.format(i)
+    for j in range(1, n_states+1):
+        try:
+            line += '{:18.12f}'.format(output['interstate_properties'][(i, j)]['1e_socc'])
+        except KeyError:
+            line += '        -         '
+    print(line)
+
+
+print('\nmean-Field SOCC (cm-1) [states x states]')
+print('   ' + ''.join(['{:^18}'.format(n) for n in range(1, n_states+1)]))
+for i in range(1, n_states+1):
+    line = '{:3}'.format(i)
+    for j in range(1, n_states+1):
+        try:
+            line += '{:18.12f}'.format(output['interstate_properties'][(i, j)]['mf_socc'])
+        except KeyError:
+            line += '        -         '
+    print(line)
+

pyqchem/parsers/parser_rasci.py

@@ -285,6 +285,7 @@ def parser_rasci(output):
                     s_b = float(lines[i+1].split('=')[1].split()[0])
                 if '1-elec SOC matrix (cm-1)' in line:
                     pair_dict['1e_soc_mat'] = _read_soc_matrix(lines[i+1:], [int(2*s_b + 1), int(2*s_a+1)])
+                    pair_dict['1e_socc'] = float(lines[i+2 + int(2*s_b + 1)].split()[-2:][0])
                 if '2e-SOMF Reduced matrix elements (cm-1)' in line:
                     r, c = lines[i+1].split()[-2:]
                     pair_dict['hso_l-'] = float(r) + float(c) * 1j