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Updated RASCI parser (SOC section)
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Updated RASCI SOC example
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@abelcarreras
abelcarreras committed Feb 28, 2022
1 parent 60bf46c commit f396a7e
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Showing 2 changed files with 89 additions and 8 deletions.
72 changes: 68 additions & 4 deletions examples/soc_rasci.py
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Original file line number Diff line number Diff line change
Expand Up @@ -54,10 +54,7 @@
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']))
print(' {} {} {:8.3f}'.format(conf['alpha'], conf['beta'], conf['amplitude']))

n_states = len(output['excited_states'])

Expand All @@ -84,3 +81,70 @@
line += ' - '
print(line)


print('\nAngular Momentum Lx (imaginary component) [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)]['angular_momentum'][0].imag)
except KeyError:
line += ' - '
print(line)

print('\nAngular Momentum Ly (imaginary component) [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)]['angular_momentum'][1].imag)
except KeyError:
line += ' - '
print(line)

print('\nAngular Momentum Lz (imaginary component) [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)]['angular_momentum'][2].imag)
except KeyError:
line += ' - '
print(line)

print('\nSpin matrix Sx (0,0 real component) [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)]['spin_matrices'][0] [0][0].real)
except KeyError:
line += ' - '
print(line)

print('\nSpin matrix Sy (0,0 imag component) [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)]['spin_matrices'][1] [0][0].imag)
except KeyError:
line += ' - '
print(line)

print('\nSpin matrix Sz (0,0 real component) [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)]['spin_matrices'][2] [0][0].real)
except KeyError:
line += ' - '
print(line)

25 changes: 21 additions & 4 deletions pyqchem/parsers/parser_rasci.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@

import re
import operator
import numpy as np
from pyqchem.structure import Structure
from pyqchem.parsers.common import read_basic_info, get_rasci_occupations_list, search_bars, standardize_vector

Expand Down Expand Up @@ -275,6 +276,9 @@ def parser_rasci(output):
s_a = s_b = 0
for i, line in enumerate(lines):
# RAS-CI SOC section
if 'Angular momentum components' in line:
pair_dict['angular_momentum'] = [complex(lines[i+1+k].split()[-1].replace('i', 'j')) for k in range(3)]

if '||gamma^AB||_total' in line:
pair_dict['gamma_total'] = float(lines[i+0].split()[-1])
pair_dict['gamma_sym'] = float(lines[i+1].split()[-1])
Expand All @@ -283,9 +287,22 @@ def parser_rasci(output):
if "KET: S',Sz'" in line:
s_a = float(lines[i].split('=')[1].split()[0])
s_b = float(lines[i+1].split('=')[1].split()[0])

na = int(2 * s_a + 1)
nb = int(2 * s_b + 1)

if 'Spin Matrices' in line:
spinmat_x = _read_soc_matrix(lines[i + 2:], [nb, na])
spinmat_y = _read_soc_matrix(lines[i + 4 + nb:], [nb, na])
spinmat_z = _read_soc_matrix(lines[i + 6 + 2*nb:], [nb, na])
pair_dict['spin_matrices'] = [spinmat_x, spinmat_y, spinmat_z]

if 'Spin matrices Sx, Sy and Sz for states' in line:
pair_dict['spin_matrices'] = [np.zeros((nb, na)).tolist()]*3

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])
pair_dict['1e_soc_mat'] = _read_soc_matrix(lines[i+1:], [nb, na])
pair_dict['1e_socc'] = float(lines[i+2 + nb].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
Expand All @@ -295,9 +312,9 @@ def parser_rasci(output):
pair_dict['hso_l+'] = float(r) + float(c) * 1j

if '2-elec mean-field SOC matrix (cm-1)' in line:
pair_dict['2e_soc_mat'] = _read_soc_matrix(lines[i + 1:], [int(2 * s_b + 1), int(2 * s_a + 1)])
pair_dict['2e_soc_mat'] = _read_soc_matrix(lines[i + 1:], [nb, na])
if 'Total mean-field SOC matrix (cm-1)' in line:
pair_dict['total_soc_mat'] = _read_soc_matrix(lines[i + 1:], [int(2 * s_b + 1), int(2 * s_a + 1)])
pair_dict['total_soc_mat'] = _read_soc_matrix(lines[i + 1:], [nb, na])
if 'Mean-Field SOCC' in line:
pair_dict['mf_socc'] = float(line.split()[-2])
pair_dict['units'] = line.split()[-1]
Expand Down

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