def construct_qc(self, all_mo=True):
'''Converts all global variables to a list of `QCinfo` classes.
'''
self.QC = []
ilumo = None
for rr in range(len(self.geo_spec_all)):
qc = QCinfo()
qc.geo_spec = self.geo_spec_all[rr]
qc.geo_info = self.geo_info
qc.ao_spec = self.ao_spec
qc.mo_spec = []
for s,ii_s in self.sym.items():
for i,coeffs in enumerate(self.mo_coeff_all[ii_s][rr]):
qc.mo_spec.append({'coeffs': coeffs,
'energy' : self.mo_energy_all[ii_s][rr,i],
'occ_num' : self.mo_occ_all[ii_s][rr,i],
'sym': '%d.%s' % (i+1,s)})
qc.ao_spec.update()
qc.mo_spec = MOClass(qc.mo_spec)
qc.mo_spec.update()
if not all_mo:
ilumo = max(ilumo or 0, qc.mo_spec.get_lumo())
self.QC.append(qc)
if not all_mo:
for i in range(len(self.QC)):
self.QC[i].mo_spec = self.QC[i].mo_spec[slice(None,ilumo)]
return self.QC
def construct_qc():
'''Converts all global variables to a list of `QCinfo` classes.
'''
from orbkit.qcinfo import QCinfo
QC = []
for rr in range(len(geo_spec_all)):
QC.append(QCinfo())
QC[rr].geo_spec = geo_spec_all[rr]
QC[rr].geo_info = geo_info
QC[rr].ao_spec = ao_spec
QC[rr].ao_spherical = ao_spherical
QC[rr].mo_spec = []
for s, ii_s in sym.items():
for i, coeffs in enumerate(mo_coeff_all[ii_s][rr]):
QC[rr].mo_spec.append({
'coeffs': coeffs,
'energy': mo_energy_all[ii_s][rr, i],
'occ_num': mo_occ_all[ii_s][rr, i],
'sym': '%d.%s' % (i + 1, s)
})
return QC
def read_gamess(fname,
all_mo=False,
spin=None,
read_properties=False,
**kwargs):
'''Reads all information desired from a Gamess-US output file.
**Parameters:**
fname : str, file descriptor
Specifies the filename for the input file.
fname can also be used with a file descriptor instad of a filename.
all_mo : bool, optional
If True, all molecular orbitals are returned.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :
See :ref:`Central Variables` for details.
'''
if isinstance(fname, str):
filename = fname
fname = descriptor_from_file(filename, index=0)
else:
filename = fname.name
from io import TextIOWrapper
if isinstance(fname, TextIOWrapper):
flines = fname.readlines() # Read the WHOLE file into RAM
else:
magic = 'This is an Orbkit magic string'
text = fname.read().decode("iso-8859-1").replace(
'\n', '\n{}'.format(magic))
flines = text.split(magic)
flines.pop()
# Initialize the variables
qc = QCinfo()
qc.ao_spec = AOClass([])
qc.mo_spec = MOClass([])
has_alpha = False # Flag for alpha electron set
has_beta = False # Flag for beta electron set
restricted = True # Flag for restricted calculation
sec_flag = None # A Flag specifying the current section
is_pop_ana = True # Flag for population analysis for ground state
keyword = [' ATOM ATOMIC COORDINATES', '']
# Keywords for single point calculation and
# geometry optimization
mokey = 'EIGENVECTORS' # Keyword for MOs
unrestopt = False # Flag for unrestricted optimization
bopt = False # Flag for geometry optimization
sym = {} # Symmetry of MOs
geo_skip = 1 # Number of lines to skip in geometry section
for il in range(len(flines)):
line = flines[il] # The current line as string
thisline = line.split() # The current line split into segments
# Check the file for keywords
if 'RUNTYP=OPTIMIZE' in line:
keyword = [
' COORDINATES OF ALL ATOMS ARE',
'***** EQUILIBRIUM GEOMETRY LOCATED *****'
]
geo_skip = 2
bopt = True
if 'SCFTYP=UHF' in line:
mokey = ' SET ****'
restricted = False
else:
mokey = 'EIGENVECTORS'
elif keyword[0] in line and keyword[1] in flines[il - 1]:
# The section containing information about
# the molecular geometry begins
sec_flag = 'geo_info'
atom_count = 0 # Counter for Atoms
angstrom = not '(BOHR)' in line
elif 'ATOMIC BASIS SET' in line:
# The section containing information about
# the atomic orbitals begins
sec_flag = 'ao_info'
ao_skip = 6 # Number of lines to skip
AO = [] # Atomic orbitals
elif '----- ALPHA SET ' in line:
# The section for alpha electrons
has_alpha = True
has_beta = False
restricted = False
elif '----- BETA SET ' in line:
# The section for alpha electrons
restricted = False
has_alpha = False
has_beta = True
elif mokey in line and len(thisline) < 3:
# The section containing information about
# the molecular orbitals begins
sec_flag = 'mo_info'
mo_skip = 1
len_mo = 0 # Number of MOs
init_mo = False # Initialize new MO section
info_key = None # A Flag specifying the energy and symmetry section
lxlylz = []
if 'ALPHA' in line:
has_alpha = True
mo_skip = 0
elif 'BETA' in line:
has_beta = True
has_alpha = False
mo_skip = 0
elif 'NATURAL ORBITALS' in line and len(thisline) <= 3:
display('The natural orbitals are not extracted.')
elif ' NUMBER OF OCCUPIED ORBITALS (ALPHA) =' in line:
occ = [] # occupation number of molecular orbitals
occ.append(int(thisline[-1]))
elif ' NUMBER OF OCCUPIED ORBITALS (BETA ) =' in line:
occ.append(int(thisline[-1]))
# elif 'ECP POTENTIALS' in line:
# sec_flag = 'ecp_info'
# ecp = ''
elif ' NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS =' in line:
occ = [] # occupation number of molecular orbitals
occ.append(int(thisline[-1]))
elif ' NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS =' in line:
occ.append(int(thisline[-1]))
elif 'NUMBER OF STATES REQUESTED' in line and read_properties:
# get the number of excited states and initialize variables for
# transition dipole moment and energies
exc_states = int(line.split('=')[1]) # Number of excited states
# Dipole moments matrix: Diagonal elements -> permanent dipole moments
# Off-diagonal elements -> transition dipole moments
qc.dipole_moments = numpy.zeros(
((exc_states + 1), (exc_states + 1), 3))
# Multiplicity of ground and excited states
qc.states['multiplicity'] = numpy.zeros(exc_states + 1)
# Energies of ground and excited states
qc.states['energy'] = numpy.zeros(exc_states + 1)
qc.states['energy'][0] = qc.etot
qc.states['multiplicity'][0] = gs_multi
dm_flag = None # Flag specifying the dipole moments section
elif 'TRANSITION DIPOLE MOMENTS' in line and read_properties:
# Section containing energies of excited states
sec_flag = 'dm_info'
# Energy and Multiplicity for ground state
elif 'SPIN MULTIPLICITY' in line and read_properties:
# odd way to get gound state multiplicity
gs_multi = int(line.split()[3])
elif 'FINAL' in line and read_properties:
# get (last) energy
qc.etot = float(line.split()[4])
elif 'TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS' in line and is_pop_ana == True and read_properties:
# Read Mulliken and Lowdin Atomic Populations
sec_flag = 'pop_info'
pop_skip = 1
is_pop_ana == False
qc.pop_ana['Lowdin'] = []
qc.pop_ana['Mulliken'] = []
else:
# Check if we are in a specific section
if sec_flag == 'geo_info':
if not geo_skip:
if len(line) < 2:
sec_flag = None
else:
qc.geo_info.append(
[thisline[0], atom_count + 1, thisline[1]])
qc.geo_spec.append([float(ii) for ii in thisline[2:]])
atom_count += 1
elif geo_skip:
geo_skip -= 1
elif sec_flag == 'ao_info':
if not ao_skip:
if ' TOTAL NUMBER OF BASIS SET SHELLS' in line:
sec_flag = None
else:
if len(thisline) == 1:
# Read atom type
at_type = thisline[0]
AO.append([])
new_ao = False
elif len(thisline) == 0 and new_ao == False:
new_ao = True
else:
coeffs = [float(ii) for ii in thisline[3:]]
if new_ao:
ao_type = thisline[1].lower().replace(
'l', 'sp')
for i_ao, t_ao in enumerate(ao_type):
AO[-1].append({
'atom_type':
at_type,
'type':
t_ao,
'pnum':
1,
'coeffs':
[[coeffs[0], coeffs[1 + i_ao]]]
})
new_ao = False
else:
for i_ao in range(len(ao_type)):
AO[-1][-len(ao_type) +
i_ao]['coeffs'].append(
[coeffs[0], coeffs[1 + i_ao]])
AO[-1][-len(ao_type) + i_ao]['pnum'] += 1
elif ao_skip:
ao_skip -= 1
elif sec_flag == 'mo_info':
if not mo_skip:
if 'END OF' in line and 'CALCULATION' in line or '-----------' in line:
sec_flag = None
has_alpha = False
has_beta = False
else:
if thisline == []:
info_key = None
init_mo = True
try:
int(flines[il + 1].split()[0])
except ValueError:
sec_flag = None
init_mo = False
elif init_mo:
init_len = len(thisline)
lxlylz = []
for ii in range(len(thisline)):
if has_alpha == True or has_beta == True:
qc.mo_spec.append({
'coeffs': [],
'energy': 0.0,
'occ_num': 0.0,
'sym': '',
'spin': ''
})
else:
qc.mo_spec.append({
'coeffs': [],
'energy': 0.0,
'occ_num': 0.0,
'sym': ''
})
init_mo = False
info_key = 'energy'
elif len(
thisline) == init_len and info_key == 'energy':
for ii in range(init_len, 0, -1):
qc.mo_spec[-ii]['energy'] = float(
thisline[init_len - ii])
info_key = 'symmetry'
elif len(thisline
) == init_len and info_key == 'symmetry':
for ii in range(init_len, 0, -1):
len_mo += 1
a = thisline[init_len - ii]
if a not in sym.keys(): sym[a] = 1
else: sym[a] = len_mo
if has_alpha:
qc.mo_spec[-ii]['sym'] = '%d.%s_a' % (
sym[a], thisline[init_len - ii])
qc.mo_spec[-ii]['spin'] = 'alpha'
elif has_beta:
qc.mo_spec[-ii]['sym'] = '%d.%s_b' % (
sym[a], thisline[init_len - ii])
qc.mo_spec[-ii]['spin'] = 'beta'
else:
qc.mo_spec[-ii]['sym'] = '%d.%s' % (
sym[a], thisline[init_len - ii])
info_key = 'coeffs'
elif thisline != [] and info_key == 'coeffs':
lxlylz.append((line[11:17]))
for ii, m in enumerate(
re.finditer('-?\d+\.\d+', line[16:])):
qc.mo_spec[-init_len + ii]['coeffs'].append(
float(m.group()))
elif mo_skip:
mo_skip -= 1
elif sec_flag == 'ecp_info':
if 'THE ECP RUN REMOVES' in line:
sec_flag = None
elif 'PARAMETERS FOR' in line:
if line[17:25].split()[0] != ecp:
ecp = line[17:25].split()[0]
zcore = float(line[51:55].split()[0])
ii_geo = int(line[35:41].split()[0]) - 1
qc.geo_info[ii_geo][2] = str(
float(qc.geo_info[ii_geo][2]) - zcore)
else:
ii_geo = int(line[35:41].split()[0]) - 1
qc.geo_info[ii_geo][2] = str(
float(qc.geo_info[ii_geo][2]) - zcore)
elif sec_flag == 'dm_info':
# instead of giving the output in a useful human and machine readable
# way, gamess output syntax differs for transitions involving the
# ground state compared to transitions between excited states...
if 'GROUND STATE (SCF) DIPOLE=' in line:
# ground state dipole is in debye...convert to atomic units
for ii in range(3):
qc.dipole_moments[0][0][ii] = float(
thisline[ii + 4]) * 0.393430307
if 'EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE' in line:
state = (int(line.replace('STATE', 'STATE ').split()[7]))
dm_flag = 'state_info'
if 'TRANSITION FROM THE GROUND STATE TO EXCITED STATE' in line:
state = [
0, int(line.replace('STATE', 'STATE ').split()[8])
]
dm_flag = 'transition_info'
if 'TRANSITION BETWEEN EXCITED STATES' in line:
state = [
int(thisline[4]),
int(line.replace('AND', 'AND ').split()[6])
]
dm_flag = 'transition_info'
if 'NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE' in line:
sec_flag = None
dm_flag = None
if dm_flag == 'state_info':
if 'STATE MULTIPLICITY' in line:
qc.states['multiplicity'][state] = int(
line.split('=')[1])
if 'STATE ENERGY' in line:
qc.states['energy'][state] = float(line.split('=')[1])
if 'STATE DIPOLE' and 'E*BOHR' in line:
for ii in range(3):
qc.dipole_moments[state][state][ii] = float(
thisline[ii + 3])
elif dm_flag == 'transition_info':
if 'TRANSITION DIPOLE' and 'E*BOHR' in line:
for ii in range(3):
qc.dipole_moments[state[0]][state[1]][ii] = float(
thisline[ii + 3])
qc.dipole_moments[state[1]][state[0]][ii] = float(
thisline[ii + 3])
elif sec_flag == 'pop_info':
if not pop_skip:
if line == '\n':
sec_flag = None
else:
qc.pop_ana = {}
qc.pop_ana['Lowdin'].append(float(thisline[5]))
qc.pop_ana['Mulliken'].append(float(thisline[3]))
elif pop_skip:
pop_skip -= 1
# Check usage of same atomic basis sets
basis_set = {}
for ii in range(len(AO)):
if not AO[ii][0]['atom_type'] in basis_set.keys():
basis_set[AO[ii][0]['atom_type']] = AO[ii]
else:
for jj in range(len(AO[ii])):
if AO[ii][jj]['coeffs'] != basis_set[
AO[ii][0]['atom_type']][jj]['coeffs']:
raise IOError('Different basis sets for the same atom.')
# Numpy array
for ii in basis_set.keys():
for jj in range(len(basis_set[ii])):
basis_set[ii][jj]['coeffs'] = numpy.array(
basis_set[ii][jj]['coeffs'])
for kk in range(len(qc.mo_spec)):
qc.mo_spec[kk]['coeffs'] = numpy.array(qc.mo_spec[kk]['coeffs'])
# Complement atomic basis sets
for kk in range(len(qc.geo_info)):
for ll in range(len(basis_set[qc.geo_info[kk][0]])):
qc.ao_spec.append({
'atom':
qc.geo_info[kk][1] - 1,
'type':
basis_set[qc.geo_info[kk][0]][ll]['type'],
'pnum':
basis_set[qc.geo_info[kk][0]][ll]['pnum'],
'coeffs':
basis_set[qc.geo_info[kk][0]][ll]['coeffs'],
'lxlylz':
None
})
# Reconstruct exponents list for ao_spec
count = 0
for i, j in enumerate(qc.ao_spec):
l = l_deg(lquant[j['type']])
j['lxlylz'] = []
for i in range(l):
j['lxlylz'].append((lxlylz[count].lower().count('x'),
lxlylz[count].lower().count('y'),
lxlylz[count].lower().count('z')))
count += 1
j['lxlylz'] = numpy.array(j['lxlylz'], dtype=numpy.int64)
if restricted:
for ii in range(len(qc.mo_spec)):
if occ[0] and occ[1]:
qc.mo_spec[ii]['occ_num'] += 2.0
occ[0] -= 1
occ[1] -= 1
if not occ[0] and occ[1]:
qc.mo_spec[ii]['occ_num'] += 1.0
occ[1] -= 1
if not occ[1] and occ[0]:
qc.mo_spec[ii]['occ_num'] += 1.0
occ[0] -= 1
if restricted == False:
for ii in range(len(qc.mo_spec)):
if qc.mo_spec[ii]['spin'] == 'alpha' and occ[0] > 0:
qc.mo_spec[ii]['occ_num'] += 1.0
occ[0] -= 1
has_alpha = True
elif qc.mo_spec[ii]['spin'] == 'beta' and occ[1] > 0:
qc.mo_spec[ii]['occ_num'] += 1.0
occ[1] -= 1
has_beta = True
if spin is not None:
if restricted:
raise IOError(
'The keyword `spin` is only supported for unrestricted calculations.'
)
if spin != 'alpha' and spin != 'beta':
raise IOError('`spin=%s` is not a valid option' % spin)
elif spin == 'alpha' and has_alpha == True:
display('Reading only molecular orbitals of spin alpha.')
elif spin == 'beta' and has_beta == True:
display('Reading only molecular orbitals of spin beta.')
elif (not has_alpha) and (not has_beta):
raise IOError('No spin molecular orbitals available')
elif ((spin == 'alpha' and not has_alpha)
or (spin == 'beta' and not has_beta)):
raise IOError(
'You requested `%s` orbitals, but None of them are present.' %
spin)
# Are all MOs requested for the calculation?
if not all_mo:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['occ_num'] < 0.0000001:
del qc.mo_spec[i]
# Only molecular orbitals of one spin requested?
if spin is not None:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['spin'] != spin:
del qc.mo_spec[i]
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo(is_angstrom=angstrom)
qc.mo_spec.update()
qc.ao_spec.update()
return qc
def read_gaussian_log(fname,
all_mo=False,
spin=None,
orientation='standard',
i_link=-1,
i_geo=-1,
i_ao=-1,
i_mo=-1,
interactive=True,
**kwargs):
'''Reads all information desired from a Gaussian .log file.
**Parameters:**
fname: str, file descriptor
Specifies the filename for the input file.
fname can also be used with a file descriptor instad of a filename.
all_mo : bool, optional
If True, all molecular orbitals are returned.
spin : {None, 'alpha', or 'beta'}, optional
If not None, returns exclusively 'alpha' or 'beta' molecular orbitals.
orientation : string, choices={'input', 'standard'}, optional
Specifies orientation of the molecule in Gaussian nomenclature. [#first]_
i_link : int, default=-1
Selects the file for linked Gaussian jobs.
i_geo : int, default=-1
Selects the geometry section of the output file.
i_ao : int, default=-1
Selects the atomic orbital section of the output file.
i_mo : int, default=-1
Selects the molecular orbital section of the output file.
interactive : bool
If True, the user is asked to select the different sets.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, ao_spherical, mo_spec, etot :
See :ref:`Central Variables` for details.
.. [#first] Attention: The MOs in the output are only valid for the standard orientation!
'''
if isinstance(fname, str):
filename = fname
fname = descriptor_from_file(filename, index=0)
else:
filename = fname.name
flines = fname.readlines() # Read the WHOLE file into RAM
if isinstance(fname, str):
fname.close() # Leave existing file descriptors alive
# Search the file the specific sections
count = {
'link': 0,
'geometry': 0,
'geometry_input': 0,
'atomic orbitals': 0,
'molecular orbitals': [],
'state': []
}
def check_sel(count, i, interactive=False, default=-1):
if count == 0:
raise IndexError
elif count == 1:
return 0
message = '\tPlease give an integer from 0 to {0} (default: {0}): '.format(
count - 1)
try:
if interactive:
i = raw_input(message)
i = default if i == '' else int(i)
i = range(count)[i]
except (IndexError, ValueError):
raise IOError(message.replace(':', '!'))
else:
display('\tSelecting the %s' %
('last element.' if
(i == count - 1) else 'element %d.' % i))
return i
# Go through the file line by line
for il in range(len(flines)):
line = flines[il] # The current line as string
# Check the file for keywords
if ' Entering Link 1' in line:
count['link'] += 1
try:
display('\tFound %d linked GAUSSIAN files.' % count['link'])
i_link = check_sel(count['link'], i_link, interactive=interactive)
except IndexError:
raise IOError('Found no `Entering Link 1` keyword!')
cartesian_basis = True
c_link = 0
# Go through the file line by line
for il in range(len(flines)):
line = flines[il] # The current line as string
thisline = line.split() # The current line split into segments
# Check the file for keywords
if ' Entering Link 1' in line:
c_link += 1
if i_link == (c_link - 1):
if ' orientation:' in line:
if '%s orientation:' % orientation in line.lower():
count['geometry'] += 1
if 'input orientation:' in line.lower():
count['geometry_input'] += 1
elif 'Standard basis:' in line or 'General basis read from cards:' in line:
# Check if a cartesian basis has been applied
if '(5D, 7F)' in line:
cartesian_basis = False
elif '(6D, 10F)' not in line:
raise IOError(
'Please apply a Spherical Harmonics (5D, 7F) or ' +
'a Cartesian Gaussian Basis Set (6D, 10F)!')
elif 'AO basis set' in line:
count['atomic orbitals'] += 1
elif 'The electronic state is ' in line:
count['state'].append(thisline[-1][:-1])
elif 'Orbital Coefficients:' in line:
mo_type = thisline[0]
if mo_type != 'Beta':
count['molecular orbitals'].append(mo_type)
else:
count['molecular orbitals'][-1] = 'Alpha&Beta'
display('\nContent of the GAUSSIAN .log file:')
display('\tFound %d geometry section(s). (%s orientation)' %
(count['geometry'], orientation))
try:
i_geo = check_sel(count['geometry'], i_geo, interactive=interactive)
except IndexError:
count['geometry'] = count['geometry_input']
orientation = 'input'
display('\Looking for "Input orientation": \n' +
'\tFound %d geometry section(s). (%s orientation)' %
(count['geometry'], orientation))
try:
i_geo = check_sel(count['geometry'],
i_geo,
interactive=interactive)
except IndexError:
raise IOError('Found no geometry section!' +
' Are you sure this is a GAUSSIAN .log file?')
try:
display('\tFound %d atomic orbitals section(s) %s.' %
(count['atomic orbitals'],
'(6D, 10F)' if cartesian_basis else '(5D, 7F)'))
i_ao = check_sel(count['atomic orbitals'],
i_ao,
interactive=interactive)
except IndexError:
raise IOError('Write GFINPUT in your GAUSSIAN route section to print' +
' the basis set information!')
try:
display('\tFound the following %d molecular orbitals section(s):' %
len(count['molecular orbitals']))
except IndexError:
raise IOError(
'Write IOP(6/7=3) in your GAUSSIAN route section to print\n' +
' all molecular orbitals!')
for i, j in enumerate(count['molecular orbitals']):
string = '\t\tSection %d: %s Orbitals' % (i, j)
try:
string += ' (electronic state: %s)' % count['state'][i]
except IndexError:
pass
display(string)
i_mo = check_sel(len(count['molecular orbitals']),
i_mo,
interactive=interactive)
if spin is not None:
if spin != 'alpha' and spin != 'beta':
raise IOError('`spin=%s` is not a valid option' % spin)
else:
display('Reading only molecular orbitals of spin %s.' % spin)
# Set a counter for the AOs
basis_count = 0
# Initialize some variables
sec_flag = None
skip = 0
c_link = 0
c_geo = 0
c_ao = 0
c_mo = 0
c_sao = 0
old_ao = -1
orb_sym = []
qc = QCinfo()
index = []
# Go through the file line by line
for il in range(len(flines)):
line = flines[il] # The current line as string
thisline = line.split() # The current line split into segments
# Check the file for keywords
if ' Entering Link 1' in line:
c_link += 1
if i_link == (c_link - 1):
if '%s orientation:' % orientation in line.lower():
# The section containing information about
# the molecular geometry begins
if i_geo == c_geo:
qc.geo_info = []
qc.geo_spec = []
sec_flag = 'geo_info'
c_geo += 1
skip = 4
elif 'Standard basis:' in line or 'General basis read from cards:' in line:
# Check if a cartesian basis has been applied
if '(5D, 7F)' in line:
cartesian_basis = False
elif '(6D, 10F)' not in line:
raise IOError(
'Please apply a Spherical Harmonics (5D, 7F) or ' +
'a Cartesian Gaussian Basis Sets (6D, 10F)!')
elif 'AO basis set' in line:
# The section containing information about
# the atomic orbitals begins
if i_ao == c_ao:
qc.ao_spec = []
if not cartesian_basis:
qc.ao_spherical = []
sec_flag = 'ao_info'
c_ao += 1
basis_count = 0
bNew = True # Indication for start of new AO section
elif 'Orbital symmetries:' in line:
sec_flag = 'mo_sym'
add = ''
orb_sym = []
elif 'Orbital Coefficients:' in line:
# The section containing information about
# the molecular orbitals begins
if (i_mo == c_mo):
sec_flag = 'mo_info'
mo_type = count['molecular orbitals'][i_mo]
qc.mo_spec = []
offset = 0
add = ''
orb_spin = []
if orb_sym == []:
if 'Alpha' in mo_type:
add = '_a'
orb_spin = ['alpha'] * basis_count
orb_sym = ['A1' + add] * basis_count
if 'Beta' in mo_type:
add = '_b'
orb_spin += ['beta'] * basis_count
orb_sym += ['A1' + add] * basis_count
for i in range(len(orb_sym)):
# for numpy version < 1.6
c = ((numpy.array(orb_sym[:i + 1]) == orb_sym[i]) !=
0).sum()
# for numpy version >= 1.6 this could be used:
#c = numpy.count_nonzero(numpy.array(orb_sym[:i+1]) == orb_sym[i])
qc.mo_spec.append({
'coeffs': numpy.zeros(basis_count),
'energy': 0.,
'sym': '%d.%s' % (c, orb_sym[i])
})
if orb_spin != []:
qc.mo_spec[-1]['spin'] = orb_spin[i]
if mo_type != 'Beta':
c_mo += 1
bNew = True # Indication for start of new MO section
elif 'E(' in line:
qc.etot = float(line.split('=')[1].split()[0])
else:
# Check if we are in a specific section
if sec_flag == 'geo_info':
if not skip:
qc.geo_info.append(
[thisline[1], thisline[0], thisline[1]])
qc.geo_spec.append([float(ij) for ij in thisline[3:]])
if '-----------' in flines[il + 1]:
sec_flag = None
else:
skip -= 1
if sec_flag == 'ao_info':
# Atomic orbital section
if ' ****' in line:
# There is a line with stars after every AO
bNew = True
# If there is an additional blank line, the AO section is complete
if flines[il + 1].split() == []:
sec_flag = None
elif bNew:
# The following AOs are for which atom?
bNew = False
at_num = int(thisline[0]) - 1
ao_num = 0
elif len(thisline) == 4:
# AO information section
# Initialize a new dict for this AO
ao_num = 0 # Initialize number of atomic orbiatls
ao_type = thisline[0].lower() # Type of atomic orbital
pnum = int(thisline[1]) # Number of primatives
for i_ao in ao_type:
# Calculate the degeneracy of this AO and increase basis_count
basis_count += l_deg(
lquant[i_ao], cartesian_basis=cartesian_basis)
qc.ao_spec.append({
'atom': at_num,
'type': i_ao,
'pnum': pnum,
'coeffs': numpy.zeros((pnum, 2))
})
else:
# Append the AO coefficients
coeffs = numpy.array(line.replace('D', 'e').split(),
dtype=numpy.float64)
for i_ao in range(len(ao_type)):
qc.ao_spec[-len(ao_type) +
i_ao]['coeffs'][ao_num, :] = [
coeffs[0], coeffs[1 + i_ao]
]
ao_num += 1
if sec_flag == 'mo_sym':
if 'electronic state' in line:
sec_flag = None
else:
info = line[18:].replace('(', '').replace(')',
'').split()
if 'Alpha' in line:
add = '_a'
elif 'Beta' in line:
add = '_b'
for i in info:
orb_sym.append(i + add)
if sec_flag == 'mo_info':
# Molecular orbital section
info = line[:21].split()
if info == []:
coeffs = line[21:].split()
if bNew:
index = [offset + i for i in range(len(coeffs))]
bNew = False
else:
for i, j in enumerate(index):
qc.mo_spec[j]['occ_num'] = int(
'O' in coeffs[i])
if mo_type not in 'Alpha&Beta':
qc.mo_spec[j]['occ_num'] *= 2
elif 'Eigenvalues' in info:
coeffs = line[21:].replace('-', ' -').split()
if mo_type == 'Natural':
key = 'occ_num'
else:
key = 'energy'
for i, j in enumerate(index):
qc.mo_spec[j][key] = float(coeffs[i])
else:
coeffs = line[21:].replace('-', ' -').split()
if not cartesian_basis and offset == 0:
if old_ao != line[:14].split()[-1] or len(
line[:14].split()) == 4:
old_ao = line[:14].split()[-1]
c_sao += 1
i = c_sao - 1
l = lquant[line[13].lower()]
m = line[14:21].replace(' ', '').lower()
p = 'yzx'.find(m) if len(m) == 1 else -1
if p != -1:
m = p - 1
elif m == '':
m = 0
else:
m = int(m)
qc.ao_spherical.append([i, (l, m)])
for i, j in enumerate(index):
qc.mo_spec[j]['coeffs'][int(info[0]) - 1] = float(
coeffs[i])
if int(info[0]) == basis_count:
bNew = True
offset = index[-1] + 1
if index[-1] + 1 == len(orb_sym):
sec_flag = None
orb_sym = []
# Are all MOs requested for the calculation?
if not all_mo:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['occ_num'] < 0.0000001:
del qc.mo_spec[i]
if spin is not None:
if orb_spin == []:
raise IOError(
'You requested `%s` orbitals, but None of them are present.' %
spin)
else:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['spin'] != spin:
del qc.mo_spec[i]
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo(is_angstrom=True)
return qc
def read_wfx(fname, all_mo=False, spin=None, **kwargs):
'''Reads all information desired from a wfn file.
**Parameters:**
fname: str, file descriptor
Specifies the filename for the input file.
fname can also be used with a file descriptor instad of a filename.
all_mo : bool, optional
If True, all molecular orbitals are returned.
spin : {None, 'alpha', or 'beta'}, optional
If not None, returns exclusively 'alpha' or 'beta' molecular orbitals.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :
See :ref:`Central Variables` for details.
'''
# Initialize the variables
qc = QCinfo()
qc.ao_spec = AOClass([])
qc.mo_spec = MOClass([])
lxlylz = []
for j in exp_wfn:
lxlylz.extend(j)
lxlylz = numpy.array(lxlylz, dtype=numpy.int64)
if isinstance(fname, str):
filename = fname
fname = descriptor_from_file(filename, index=0)
else:
filename = fname.name
from io import TextIOWrapper
if isinstance(fname, TextIOWrapper):
flines = fname.readlines() # Read the WHOLE file into RAM
else:
magic = 'This is an Orbkit magic string'
text = fname.read().decode("iso-8859-1").replace(
'\n', '\n{}'.format(magic))
flines = text.split(magic)
flines.pop()
is_valid = False
for il in range(len(flines)):
if '<Keywords>' in flines[il] and 'GTO' in flines[il + 1]:
is_valid = True
if not is_valid:
raise IOError('No valid .wfx file!\nMissing:\n' +
'<Keywords>\n GTO\n</Keywords>')
sec_flag = None # A Flag specifying the current section
at_num = None
mo_num = None
ao_num = None
restricted = True
count = 0
# Go through the file line by line
for il in range(len(flines)):
line = flines[il] # The current line as string
if '<Number of Nuclei>' in line:
at_num = int(flines[il + 1])
qc.geo_info = [[None, i + 1, None] for i in range(at_num)]
qc.geo_spec = []
elif '<Nuclear Names>' in line:
if not at_num:
raise IOError('`<Number of Nuclei>` has to be found ' +
'before `<Nuclear Names>`.')
for i in range(at_num):
qc.geo_info[i][0] = flines[il + i + 1].replace(' ',
'').replace(
'\n', '')
elif '<Atomic Numbers>' in line:
if not at_num:
raise IOError('`<Number of Nuclei>` has to be found ' +
'before `<Atomic Numbers>`.')
for i in range(at_num):
qc.geo_info[i][2] = flines[il + i + 1].replace(' ',
'').replace(
'\n', '')
elif '<Nuclear Cartesian Coordinates>' in line:
if not at_num:
raise IOError('`<Number of Nuclei>` has to be found ' +
'before `<Nuclear Cartesian Coordinates>`.')
for i in range(at_num):
qc.geo_spec.append(flines[il + i + 1].split())
elif '<Number of Primitives>' in line:
ao_num = int(flines[il + 1])
qc.ao_spec = AOClass([
{
'atom': None,
'pnum': -1,
'coeffs': None,
'lxlylz': None,
#'lm': None
} for i in range(ao_num)
])
elif '<Primitive Centers>' in line:
sec_flag = 'ao_center'
count = 0
elif '<Primitive Types>' in line:
sec_flag = 'ao_type'
count = 0
elif '<Primitive Exponents>' in line:
sec_flag = 'ao_exp'
count = 0
elif '<Number of Occupied Molecular Orbitals>' in line:
mo_num = int(flines[il + 1])
qc.mo_spec = MOClass([{
'coeffs': numpy.zeros(ao_num),
'energy': None,
'occ_num': None,
'spin': None,
'sym': '%s.1' % (i + 1)
} for i in range(mo_num)])
elif '<Molecular Orbital Occupation Numbers>' in line:
for i in range(mo_num):
qc.mo_spec[i]['occ_num'] = float(flines[il + 1 + i])
elif '<Molecular Orbital Energies>' in line:
for i in range(mo_num):
qc.mo_spec[i]['energy'] = float(flines[il + 1 + i])
elif '<Molecular Orbital Spin Types>' in line:
for i in range(mo_num):
qc.mo_spec[i]['spin'] = (flines[il + 1 + i].replace(
' ', '').replace('\n', '')).replace('and', '_').lower()
restricted = restricted and ('_' in qc.mo_spec[i]['spin'])
elif '<MO Number>' in line:
index = int(flines[il + 1]) - 1
for i in range(ao_num):
qc.mo_spec[index]['coeffs'][i] = float(flines[il + 3 + i])
elif '</' in line:
sec_flag = None
elif sec_flag is not None:
if sec_flag == 'ao_center':
for i in line.split():
qc.ao_spec[count]['atom'] = int(i) - 1
count += 1
if sec_flag == 'ao_type':
for i in line.split():
qc.ao_spec[count]['lxlylz'] = lxlylz[int(i) -
1][numpy.newaxis]
qc.ao_spec[count]['type'] = orbit[sum(lxlylz[int(i) - 1])]
count += 1
if sec_flag == 'ao_exp':
for i in line.split():
qc.ao_spec[count]['coeffs'] = numpy.array([[float(i),
1.0]])
count += 1
has_alpha = any([i['spin'] == 'alpha' for i in qc.mo_spec])
has_beta = any([i['spin'] == 'beta' for i in qc.mo_spec])
spin_check(spin, restricted, has_alpha, has_beta)
qc.select_spin(restricted, spin=spin)
# Remove numbers from atom names
for i in qc.geo_info:
i[0] = ''.join([k for k in i[0] if not k.isdigit()])
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo()
qc.mo_spec.update()
qc.ao_spec.update()
return qc
def rho_compute(qc,
calc_ao=False,
calc_mo=False,
drv=None,
laplacian=False,
numproc=1,
slice_length=1e4,
vector=None,
save_hdf5=False,
**kwargs):
r'''Calculate the density, the molecular orbitals, or the derivatives thereof.
orbkit divides 3-dimensional regular grids into 2-dimensional slices and
1-dimensional vector grids into 1-dimensional slices of equal length. By default,
3-dimensional grids are used (:literal:`vector=None`).
The computational tasks are distributed to the worker processes.
**Parameters:**
qc : class or dict
QCinfo class or dictionary containing the following attributes/keys.
See :ref:`Central Variables` for details.
qc.geo_spec : numpy.ndarray, shape=(3,NATOMS)
See :ref:`Central Variables` for details.
qc.ao_spec : List of dictionaries
See :ref:`Central Variables` for details.
qc.mo_spec : List of dictionaries
See :ref:`Central Variables` for details.
calc_ao : bool, optional
If True, the computation of the atomic orbitals is only
carried out.
calc_mo : bool, optional
If True, the computation of the molecular orbitals requested is only
carried out.
slice_length : int, optional
Specifies the number of points per subprocess.
drv : string or list of strings {None,'x','y', 'z', 'xx', 'xy', ...}, optional
If not None, computes the analytical derivative of the requested
quantities with respect to DRV.
laplacian : bool, optional
If True, computes the laplacian of the density.
numproc : int
Specifies number of subprocesses for multiprocessing.
grid : module or class, global
Contains the grid, i.e., grid.x, grid.y, and grid.z. If grid.is_initialized
is not True, functions runs grid.grid_init().
**Returns:**
:if calc_mo and drv is None:
- mo_list
:if calc_mo and drv is not None:
- delta_mo_list
:if not calc_mo and drv is None:
- rho
:if not calc_mo and drv is not None:
- rho, delta_rho
:if not calc_mo and laplacian:
- rho, delta_rho, laplacian_rho
mo_list : numpy.ndarray, shape=((NMO,) + N)
Contains the NMO=len(qc.mo_spec) molecular orbitals on a grid.
delta_mo_list : numpy.ndarray, shape=((NDRV,NMO) + N)
Contains the derivatives with respect to drv (NDRV=len(drv)) of the
NMO=len(qc.mo_spec) molecular orbitals on a grid.
mo_norm : numpy.ndarray, shape=(NMO,)
Contains the numerical norms of the molecular orbitals.
rho : numpy.ndarray, shape=(N)
Contains the density on a grid.
delta_rho : numpy.ndarray, shape=((NDRV,) + N)
Contains derivatives with respect to drv (NDRV=len(drv)) of
the density on a grid.
laplacian_rho : numpy.ndarray, shape=(N)
Contains the laplacian of the density on a grid, i.e.
:math:`\nabla^2 \rho = \nabla^2_x \rho + \nabla^2_y \rho + \nabla^2_z \rho`.
'''
#if not isinstance(qc,QCinfo):
#raise TypeError('rho_compute argument `qc` has to be a QCinfo class instance')
if calc_ao and calc_mo:
raise ValueError('Choose either calc_ao=True or calc_mo=True')
elif calc_ao:
calc_mo = True
slice_length = slice_length if not vector else vector
if numproc <= 0:
return rho_compute_no_slice(qc,
calc_ao=calc_ao,
calc_mo=calc_mo,
drv=drv,
laplacian=laplacian,
**kwargs)
if laplacian:
if not (drv is None or drv == ['xx', 'yy', 'zz']
or drv == ['x2', 'y2', 'z2']):
display(
'Note: You have set the option `laplacian` and specified values\n'
+ 'for `drv`. Both options are not compatible.\n' +
'The option `drv` has been changed to `drv=["xx","yy","zz"]`.')
drv = ['xx', 'yy', 'zz']
if drv is not None:
is_drv = True
try:
drv = list(drv)
except TypeError:
drv = [drv]
else:
is_drv = False
if isinstance(qc, dict):
qc = QCinfo(qc)
#ao_spec = qc['ao_spec']
#mo_spec = qc['mo_spec']
#else:
ao_spec = qc.ao_spec
mo_spec = qc.mo_spec
if calc_ao:
labels = ao_spec.get_labels()
mo_num = ao_spec.get_ao_num()
else:
mo_num = len(mo_spec)
labels = mo_spec.get_labels(format='print')
if not grid.is_initialized:
display('\nSetting up the grid...')
grid.grid_init()
display(grid.get_grid()) # Display the grid
was_vector = grid.is_vector
N = (len(grid.x), ) if was_vector else (len(grid.x), len(grid.y),
len(grid.z))
if not was_vector:
grid.grid2vector()
display('Converting the regular grid to a vector grid containing ' +
'%.2e grid points...' % len(grid.x))
# Define the slice length
npts = len(grid.x)
if slice_length <= 0: slice_length = numpy.ceil(npts / float(numproc)) + 1
sNum = int(numpy.floor(npts / slice_length) + 1)
if slice_length >= npts:
slice_length = npts
sNum = 1
# The number of worker processes is capped to the number of
# grid points in x-direction.
if numproc > sNum: numproc = sNum
if isinstance(qc, dict):
ao_spec = qc['ao_spec']
else:
ao_spec = qc.ao_spec
# Print information regarding the density calculation
display('\nStarting the calculation of the %s...' %
('molecular orbitals' if calc_mo else 'density'))
display(
'The grid has been separated into %d slices each having %.2e grid points.'
% (sNum, slice_length))
if numproc <= 1:
display(
'The calculation will be carried out using only one process.\n' +
'\n\tThe number of subprocesses can be changed with -p\n')
else:
display('The calculation will be carried out with %d subprocesses.' %
numproc)
display('\nThere are %d contracted %s AOs' %
(ao_spec.get_ao_num(),
'Cartesian' if not ao_spec.spherical else 'spherical') +
('' if calc_ao else ' and %d MOs to be calculated.' % mo_num))
# Initialize some additional user information
status_old = 0
s_old = 0
t = [time.time()]
# Make slices
# Initialize an array to store the results
mo_norm = numpy.zeros((mo_num, ))
if save_hdf5:
import h5py
hdf5_file = h5py.File(str(save_hdf5), 'w')
hdf5_file['grid/x'] = grid.x
hdf5_file['grid/y'] = grid.y
hdf5_file['grid/z'] = grid.z
hdf5_file['grid/is_vector'] = False
hdf5_file['grid/is_regular'] = was_vector
else:
hdf5_file = None
if calc_mo:
shape = (mo_num, npts) if drv is None else (len(drv), mo_num, npts)
mo_list = zeros(shape,
'ao_list' if calc_ao else 'mo_list',
hdf5_file=hdf5_file,
chunks=shape[:-1] + (slice_length, ))
else:
shape = (npts, )
rho = zeros(npts,
'rho',
hdf5_file=hdf5_file,
chunks=shape[:-1] + (slice_length, ))
if is_drv:
shape = (len(drv), npts)
delta_rho = zeros(shape,
'delta_rho',
hdf5_file=hdf5_file,
chunks=shape[:-1] + (slice_length, ))
# Write the slices in x to an array xx
xx = []
i = 0
for s in range(sNum):
if i == npts:
sNum -= 1
break
elif (i + slice_length) >= npts:
xx.append((numpy.array([i, npts], dtype=int)))
else:
xx.append((numpy.array([i, i + slice_length], dtype=int)))
i += slice_length
# Specify the global variable containing all desired information needed
# by the function slice_rho
Spec = {
'qc': qc,
'calc_ao': calc_ao,
'calc_mo': calc_mo,
'derivative': drv
}
# Start the worker processes
if numproc > 1:
pool = Pool(processes=numproc,
initializer=initializer,
initargs=(Spec, ))
it = pool.imap(slice_rho, xx)
else:
initializer(Spec)
# Compute the density slice by slice
for s in range(sNum):
# Which slice do we compute
i = xx[s][0]
j = xx[s][1]
# Perform the compution for the current slice
result = it.next() if numproc > 1 else slice_rho(xx[s])
# What output do we expect
if calc_mo:
if not is_drv:
mo_list[:, i:j] = result[:, :]
else:
for ii_d in range(len(drv)):
mo_list[ii_d, :, i:j] = result[ii_d, :, :, ]
else:
rho[i:j] = result[0]
mo_norm += result[1]
if is_drv:
for ii_d in range(len(drv)):
delta_rho[ii_d, i:j] = result[2][ii_d, :]
# Print out the progress of the computation
status = numpy.floor(s * 10 / float(sNum)) * 10
if not status % 10 and status != status_old:
t.append(time.time())
display('\tFinished %(f)d %% (%(s)d slices in %(t).3f s)' % {
'f': status,
's': s + 1 - s_old,
't': t[-1] - t[-2]
})
status_old = status
s_old = s + 1
# Close the worker processes
if numproc > 1:
pool.close()
pool.join()
if not was_vector:
grid.vector2grid(*N)
display(
'Converting the output from a vector grid to a regular grid...')
if not was_vector and drv is None:
# Print the norm of the MOs
display('\nNorm of the MOs:')
for ii_mo in range(len(mo_norm)):
if calc_mo:
norm = numpy.sum(numpy.square(mo_list[ii_mo])) * grid.d3r
else:
norm = mo_norm[ii_mo] * grid.d3r
display('\t%(m).6f\t%(t)s %(n)s' % {
'm': norm,
'n': labels[ii_mo],
't': 'AO' if calc_ao else 'MO'
})
if calc_mo:
#if not was_vector:
mo_list = reshape(mo_list, ((mo_num, ) if drv is None else (
len(drv),
mo_num,
)) + N, save_hdf5)
if save_hdf5: hdf5_file.close()
return mo_list
if not was_vector:
# Print the number of electrons
display('We have ' + str(numpy.sum(rho) * grid.d3r) + ' electrons.')
#if not was_vector:
rho = reshape(rho, N, save_hdf5)
if not is_drv:
if save_hdf5: hdf5_file.close()
return rho
else:
#if not was_vector:
delta_rho = reshape(delta_rho, (len(drv), ) + N, save_hdf5)
if save_hdf5: hdf5_file.close()
if laplacian: return rho, delta_rho, delta_rho.sum(axis=0)
return rho, delta_rho
def convert_json(jData, all_mo=False, spin=None):
'''Converts a scanlog JSON data instance to an instance of
orbkit's QCinfo class.
**Parameters:**
jData : class
Contains the input JSON data.
all_mo : bool, optional
If True, all molecular orbitals are returned.
spin : {None, 'alpha', or 'beta'}, optional
If not None, returns exclusively 'alpha' or 'beta' molecular orbitals.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :
See :ref:`Central Variables` for details.
'''
aa_to_au = 1/0.52917720859
# Initialize the variables
qc = QCinfo()
# Converting all information concerning atoms and geometry
qc.geo_spec = numpy.array(jData['results']['geometry']['elements_3D_coords_converged']).reshape((-1, 3)) * aa_to_au
for ii in range(jData["molecule"]['nb_atoms']):
symbol = get_atom_symbol(atom=jData["molecule"]['atoms_Z'][ii])
qc.geo_info.append([symbol,str(ii+1),str(jData["molecule"]['atoms_Z'][ii])])
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo()
# Converting all information about atomic basis set
from pickle import loads
gbasis = loads(bytes(jData['comp_details']['general']['basis_set'], 'utf-8'))
for ii in range(jData["molecule"]['nb_atoms']):
for jj in range(len(gbasis[ii])):
pnum = len(gbasis[ii][jj][1])
qc.ao_spec.append({'atom': ii,
'type': str(gbasis[ii][jj][0]).lower(),
'pnum': pnum,
'coeffs': numpy.zeros((pnum, 2))
})
for kk in range(pnum):
qc.ao_spec[-1]['coeffs'][kk][0] = gbasis[ii][jj][1][kk][0]
qc.ao_spec[-1]['coeffs'][kk][1] = gbasis[ii][jj][1][kk][1]
if "ao_names" in jData['comp_details']['general']:
# Reconstruct exponents list for ao_spec
aonames = jData['comp_details']['general']['ao_names']
cartesian_basis = True
for i in aonames:
if '+' in i or '-' in i:
cartesian_basis = False
# There is a problem here with the 6D 7F basis sets, that are a mixture of cartesian and spherical basis sets.
if not cartesian_basis:
qc.ao_spherical = []
count = 0
for i,ao in enumerate(qc.ao_spec):
l = l_deg(lquant[ao['type']],cartesian_basis=cartesian_basis)
if cartesian_basis:
ao['exp_list'] = []
for ll in range(l):
if cartesian_basis:
ao['exp_list'].append((aonames[count].lower().count('x'),
aonames[count].lower().count('y'),
aonames[count].lower().count('z')))
else:
m = aonames[count].lower().split('_')[-1]
m = m.replace('+',' +').replace('-',' -').replace('s','s 0').split(' ')
p = 'yzx'.find(m[0][-1])
if p != -1:
m = p - 1
else:
m = int(m[-1])
qc.ao_spherical.append([i,(lquant[ao['type']],m)])
count += 1
# Converting all information about molecular orbitals
ele_num = numpy.sum(jData["molecule"]['atoms_Z']) - numpy.sum(jData['comp_details']['general']['core_electrons_per_atoms']) - jData['molecule']['charge']
ue = (jData['molecule']['multiplicity']-1)
# Check for natural orbitals and occupation numbers
is_natorb = False
#if hasattr(ccData,'nocoeffs'):
# if not hasattr(ccData,'nooccnos'):
# raise IOError('There are natural orbital coefficients (`nocoeffs`) in the cclib' +
# ' ccData, but no natural occupation numbers (`nooccnos`)!')
# is_natorb = True
restricted = (len(jData['results']['wavefunction']['MO_energies']) == 1)
if spin is not None:
if spin != 'alpha' and spin != 'beta':
raise IOError('`spin=%s` is not a valid option' % spin)
elif restricted:
raise IOError('The keyword `spin` is only supported for unrestricted calculations.')
else:
display('Converting only molecular orbitals of spin %s.' % spin)
import scipy.sparse
sym = {}
shape = (jData['results']['wavefunction']['MO_number_kept'], jData['comp_details']['general']['basis_set_size'])
pre_mocoeffs = jData['results']["wavefunction"]["MO_coefs"]
if restricted:
add = ['']
orb_sym = [None]
mocoeffs = [numpy.asarray(scipy.sparse.csr_matrix(tuple([numpy.asarray(d) for d in pre_mocoeffs[0]]), shape=shape).todense())]
else:
add = ['_a','_b']
orb_sym = ['alpha','beta']
mocoeffs = [numpy.asarray(scipy.sparse.csr_matrix(tuple([numpy.asarray(d) for d in pre_mocoeffs[0]]), shape=shape).todense()),
numpy.asarray(scipy.sparse.csr_matrix(tuple([numpy.asarray(d) for d in pre_mocoeffs[1]]), shape=shape).todense())]
nmo = jData['results']['wavefunction']['MO_number'] if "nmo" in jData['results']['wavefunction'] else len(mocoeffs[0])
for ii in range(nmo):
for i,j in enumerate(add):
a = '%s%s' % (jData['results']['wavefunction']['MO_sym'][i][ii],j)
if a not in sym.keys(): sym[a] = 1
else: sym[a] += 1
#if is_natorb:
# occ_num = ccData.nooccnos[ii]
if not restricted:
occ_num = 1.0 if ii <= jData['results']['wavefunction']['homo_indexes'][i] else 0.0
elif ele_num > ue:
occ_num = 2.0
ele_num -= 2.0
elif ele_num > 0.0 and ele_num <= ue:
occ_num = 1.0
ele_num -= 1.0
ue -= 1.0
else:
occ_num = 0.0
qc.mo_spec.append({'coeffs': mocoeffs[i][ii],
'energy': jData['results']['wavefunction']['MO_energies'][i][ii],
'occ_num': occ_num,
'sym': '%d.%s' %(sym[a],a)
})
if orb_sym[i] is not None:
qc.mo_spec[-1]['spin'] = orb_sym[i]
if spin is not None and spin != orb_sym[i]:
del qc.mo_spec[-1]
# Use default order for atomic basis functions if aonames is not present
if 'ao_names' not in jData['comp_details']['general']:
display('The attribute `aonames` is not present in the parsed data.')
display('Using the default order of basis functions.')
# Check which basis functions have been used
c_cart = sum([l_deg(l=ao['type'], cartesian_basis=True) for ao in qc.ao_spec])
c_sph = sum([l_deg(l=ao['type'], cartesian_basis=False) for ao in qc.ao_spec])
c = create_mo_coeff(qc.mo_spec,'').shape[-1]
if c != c_cart and c == c_sph: # Spherical basis
qc.ao_spherical = get_ao_spherical(qc.ao_spec,p=[0,1])
elif c != c_cart:
display('Warning: The basis set type does not match with pure spherical ' +
'or pure Cartesian basis!')
display('Please specify qc.mo_spec["exp_list"] and/or qc.ao_spherical by your self.')
# Are all MOs requested for the calculation?
if not all_mo:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['occ_num'] < 0.0000001:
del qc.mo_spec[i]
return qc
def read_wfn(fname, all_mo=False, spin=None, **kwargs):
'''Reads all information desired from a wfn file.
**Parameters:**
fname: str, file descriptor
Specifies the filename for the input file.
fname can also be used with a file descriptor instad of a filename.
all_mo : bool, optional
If True, all molecular orbitals are returned.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :
See :ref:`Central Variables` for details.
'''
if spin is not None:
raise IOError(
'The option `spin` is not supported for the `.wfn` reader.')
# Initialize the variables
qc = QCinfo()
sec_flag = None # A Flag specifying the current section
is_wfn = False # Check type of file
ao_num = 0 # Number of AO
mo_num = 0 # Number of MO
at_num = 0 # Number of atoms
c_type = 0 # Counting variable for AO type
c_exp = 0 # Counting variable for AO exponents
exp_list = []
for j in exp_wfn:
exp_list.extend(j)
exp_list = numpy.array(exp_list, dtype=numpy.int64)
if isinstance(fname, str):
filename = fname
fname = descriptor_from_file(filename, index=0)
for line in fname:
thisline = line.split() # The current line split into segments
# Check the file for keywords
if 'GAUSSIAN' in line or 'GTO' in line:
if len(thisline) == 8:
mo_num = int(thisline[1])
ao_num = int(thisline[4])
at_num = int(thisline[6])
sec_flag = 'geo_info'
elif 'CENTRE ASSIGNMENTS' in line:
thisline = line[20:].split()
for i in range(len(thisline)):
qc.ao_spec.append({
'atom': int(thisline[i]) - 1,
'pnum': -1,
'coeffs': None,
'exp_list': None,
})
elif 'TYPE ASSIGNMENTS' in line:
thisline = line[18:].split()
for i in range(len(thisline)):
qc.ao_spec[c_type]['exp_list'] = exp_list[int(thisline[i]) -
1][numpy.newaxis]
c_type += 1
elif 'EXPONENTS' in line:
thisline = line.replace('EXPONENTS', '').replace('D', 'E').split()
for i in thisline:
qc.ao_spec[c_exp]['coeffs'] = numpy.array([[float(i), 1.0]])
c_exp += 1
elif 'MO' in line and 'OCC NO =' in line and 'ORB. ENERGY =' in line:
qc.mo_spec.append({
'coeffs': numpy.zeros(ao_num),
'energy': float(line[25:].split()[7]),
'occ_num': float(line[25:].split()[3]),
'sym': '%s.1' % thisline[1]
})
sec_flag = 'mo_info'
c_mo = 0 # Counting variable for MOs
else:
if sec_flag == 'geo_info':
if not at_num:
sec_flag = None
elif at_num:
qc.geo_info.append(
[thisline[0], thisline[-7][:-1], thisline[-1]])
qc.geo_spec.append([float(ii) for ii in thisline[-6:-3]])
at_num -= 1
elif sec_flag == 'mo_info':
for i in thisline:
if (c_mo) < ao_num:
qc.mo_spec[-1]['coeffs'][c_mo] = numpy.array(
float(i.replace('D', 'E')))
c_mo += 1
if (c_mo) == ao_num:
sec_flag = None
if isinstance(fname, str):
fname.close() # Leave existing file descriptors alive
# Remove numbers from atom names
for i in qc.geo_info:
i[0] = ''.join([k for k in i[0] if not k.isdigit()])
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo(is_angstrom=False)
return qc
def read_molden(fname,
all_mo=False,
spin=None,
i_md=-1,
interactive=True,
**kwargs):
'''Reads all information desired from a molden file.
**Parameters:**
fname : str, file descriptor
Specifies the filename for the input file.
fname can also be used with a file descriptor instad of a filename.
all_mo : bool, optional
If True, all molecular orbitals are returned.
spin : {None, 'alpha', or 'beta'}, optional
If not None, returns exclusively 'alpha' or 'beta' molecular orbitals.
i_md : int, default=-1
Selects the `[Molden Format]` section of the output file.
interactive : bool
If True, the user is asked to select the different sets.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :
See :ref:`Central Variables` for details.
'''
if 'index' not in kwargs.keys():
kwargs['index'] = 0
if isinstance(fname, str):
fd = descriptor_from_file(fname, index=kwargs['index'])
else:
fd = fname
fname = fd.name
### read the whole file into RAM
# TODO: optimize for large files
molden = fd.read()
if isinstance(molden, bytes):
molden = molden.decode()
### find number of [Molden Format] entries and figure our which one to use
entries = [m.start() for m in regex_molden.finditer(molden)]
count = len(entries)
if count == 0:
raise IOError('The input file {:s} is no valid molden file!\n\nIt does'
.format(fname) +
' not contain the keyword: [Molden Format]\n')
if count > 1:
display('\nContent of the molden file:')
display('\tFound {:d} [Molden Format] keywords, i.e., '.format(count) +
'this file contains {:d} molden files.'.format(count))
if interactive:
message = '\tPlease give an integer from 0 to {0}: '.format(count -
1)
from builtins import input # Python2 compatibility
while 1:
try:
i_md = int(input(message))
except ValueError:
print('An Integer is required!')
else:
if i_md >= count or i_md < -count:
# invalid index
continue
break
i_md = list(range(count))[i_md]
# log selected index
display('\tSelecting the element with index {:d}.'.format(i_md))
# select molden entry
start = entries[i_md]
end = (entries + [None])[i_md + 1]
molden = molden[start:end]
molden = molden.splitlines()
### parse [Atoms] and [GTO] section
qc = QCinfo()
has_alpha = False
has_beta = False
restricted = False
spherical_basis = [] # found flags for spherical basis
cartesian_basis = [] # found flags for cartesian basis
angular = [] # angular momentum actually used
by_orca = False
for iline, line in enumerate(molden):
if 'orca' in line.lower():
by_orca = True
continue
if '_ENERGY=' in line:
try:
qc.etot = float(line.split()[1])
except IndexError:
pass
continue
# [Atoms] section (geo_info)
m = regex_atoms.match(line)
if m:
angstrom = 'angs' == m.group(1).lower()
continue
m = regex_atom.match(line)
if m:
qc.geo_info.append(list(m.groups()[:3]))
qc.geo_spec.append([float(f) for f in m.groups()[3:]])
continue
# [GTO] section (ao_info)
if '[sto]' in line.lower():
# orbkit does not support Slater type orbitals
raise IOError('orbkit does not work for STOs!\nEXIT\n')
m = regex_basis.match(line)
if m:
at_num = int(m.group(1)) - 1
#ao_num = 0
continue
# check spherical/cartesian flags
m = regex_flagline.match(line.lower())
if m:
# get list of all flags in line
flags = regex_flag.findall(m.group(1))
# check whether cartesian or spherical
for flag in flags:
if flag in FLAGS_SPH:
spherical_basis.append(flag)
if flag in FLAGS_CART:
cartesian_basis.append(flag)
m = regex_contraction.match(line)
if m:
ao_num = 0 # Initialize number of atomic orbitals
ao_type = m.group(1).lower() # angular momentum
pnum = int(m.group(2)) # Number of primatives
for l in ao_type:
qc.ao_spec.append({
'atom': at_num,
'type': l,
'pnum': -pnum if by_orca else pnum,
'coeffs': numpy.zeros((pnum, 2))
})
if not l in angular:
angular.append(l)
continue
m = regex_primitive.match(line)
if m:
# split line as regex only captures the first two floats, and there may be more
coeffs = numpy.array(line.lower().replace('d', 'e').split(),
dtype=numpy.float64)
for i_ao in range(len(ao_type)):
qc.ao_spec[-len(ao_type) + i_ao]['coeffs'][ao_num, :] = [
coeffs[0], coeffs[1 + i_ao]
]
ao_num += 1
continue
if '[mo]' in line.lower():
break
### checks for cartesion/spherical basis
# check for mixed spherical/cartesian basis functions
max_l = max(lquant[l] for l in angular)
if max_l >= 2:
# remove flags for unused angular momentum
l = orbit[2:max_l + 1]
sph = [f for f in spherical_basis if f[-1] in l]
cart = [f for f in cartesian_basis if f[-1] in l]
if sph and cart:
raise IOError(
'''The input file {} contains mixed spherical and Cartesian function ({}).
ORBKIT does not support these basis functions yet.
Pleas contact us, if you need this feature!'''.format(
fname, ', '.join(sph + cart)))
# check for ambiguous spherical/cartesian flags
sph = [l[-1] for l in sph]
cart = [l[-1] for l in cart]
if set(sph) & set(cart):
raise IOError(
'The input file {} contains ambiguous flags for spherical and cartesian basis functions: {}'
.format(fname, ', '.join(spherical_basis + cartesian_basis)))
cartesian = not bool(sph)
else:
cartesian = True # does not matter for s and p orbitals
# count number of basis functions
basis_count = 0
for AO in qc.ao_spec:
l = AO['type']
# TODO: check for mixed sph/cart basis
basis_count += l_deg(lquant[l], cartesian_basis=cartesian)
### parse [MO] section (mo_info)
newMO = False
MO_sym = None
MO_spin = None
MO_energy = None
MO_occ = None
sym = defaultdict(int) # counter for MOs per IRREP
for line in molden[iline:]:
m = regex_coeff.match(line)
if m:
if newMO:
# infer incomplete data
MO_spin = MO_spin or 'alpha'
m2 = re.search(r'\d+', MO_sym)
if m2:
a = m2.group()
if MO_sym == a:
MO_sym = '{:s}.1'.format(a)
elif MO_sym.startswith(a):
MO_sym.replace(a, '{:s}.'.format(a), 1)
else:
sym[a] += 1
MO_sym = '{:d}.{:s}'.format(sym[a], MO_sym)
MO_sym = MO_sym or '%d.1' % (len(qc.mo_spec) + 1)
# create a new MO entry
qc.mo_spec.append({
'coeffs': numpy.zeros(basis_count),
'sym': MO_sym,
'energy': MO_energy,
'occ_num': MO_occ,
'spin': MO_spin,
})
# reset variables
newMO = False
MO_sym = None
MO_spin = None
MO_energy = None
MO_occ = None
# parse and store current coefficient
iMO = int(m.group(1)) - 1
coeff = float(m.group(2))
if numpy.isnan(coeff):
display(
'Warning: coefficient {:d} of MO {:s} is NaN! Using zero instead'
.format(iMO, qc.mo_spec[-1]['sym']))
else:
qc.mo_spec[-1]['coeffs'][iMO] = coeff
continue
newMO = True
m = regex_sym.match(line)
if m:
MO_sym = m.group(1)
continue
m = regex_energy.match(line)
if m:
MO_energy = m.group(1)
continue
m = regex_spin.match(line)
if m:
MO_spin = m.group(1).lower()
has_alpha = has_alpha or MO_spin == 'alpha'
has_beta = has_beta or MO_spin == 'beta'
continue
m = regex_occu.match(line)
if m:
MO_occ = float(m.group(1))
restricted = restricted or (MO_occ > 1.0001)
continue
### post checks and clean up
if spin is not None:
if restricted:
raise IOError(
'The keyword `spin` is only supported for unrestricted calculations.'
)
if spin != 'alpha' and spin != 'beta':
raise IOError('`spin=%s` is not a valid option' % spin)
elif spin == 'alpha' and has_alpha:
display('Reading only molecular orbitals of spin alpha.')
elif spin == 'beta' and has_beta:
display('Reading only molecular orbitals of spin beta.')
elif (not has_alpha) and (not has_beta):
raise IOError(
'Molecular orbitals in `molden` file do not contain `Spin=` keyword'
)
elif ((spin == 'alpha' and not has_alpha)
or (spin == 'beta' and not has_beta)):
raise IOError(
'You requested `%s` orbitals, but None of them are present.' %
spin)
# Spherical basis?
if spherical_basis:
qc.ao_spec.set_lm_dict(p=[1, 0])
# Are all MOs requested for the calculation?
if not all_mo:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['occ_num'] < 0.0000001:
del qc.mo_spec[i]
# Only molecular orbitals of one spin requested?
if spin is not None:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['spin'] != spin:
del qc.mo_spec[i]
if restricted:
# Closed shell calculation
for mo in qc.mo_spec:
del mo['spin']
else:
# Rename MOs according to spin
for mo in qc.mo_spec:
mo['sym'] += '_%s' % mo['spin'][0]
# Orca uses for all molecular orbitals the same name
sym = [i['sym'] for i in qc.mo_spec]
if sym[1:] == sym[:-1]:
sym = sym[0].split('.')[-1]
for i in range(len(qc.mo_spec)):
qc.mo_spec[i]['sym'] = '%d.%s' % (i + 1, sym)
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo(is_angstrom=angstrom)
# Check the normalization
from orbkit.analytical_integrals import get_ao_overlap
spher_tmp = qc.ao_spec.spherical
qc.ao_spec.spherical = False
norm = numpy.diagonal(get_ao_overlap(qc.geo_spec, qc.geo_spec, qc.ao_spec))
qc.ao_spec.spherical = spher_tmp
if max(numpy.abs(norm - 1.)) > 1e-5:
display(
'The atomic orbitals are not normalized correctly, renormalizing...\n'
)
if not by_orca:
j = 0
for i in range(len(qc.ao_spec)):
qc.ao_spec[i]['coeffs'][:, 1] /= numpy.sqrt(norm[j])
for n in range(
l_deg(lquant[qc.ao_spec[i]['type']],
cartesian_basis=True)):
j += 1
else:
qc.ao_spec[0]['N'] = 1 / numpy.sqrt(norm[:, numpy.newaxis])
if cartesian_basis:
from orbkit.cy_overlap import ommited_cca_norm
cca = ommited_cca_norm(qc.ao_spec.get_lxlylz())
for mo in qc.mo_spec:
mo['coeffs'] *= cca
qc.mo_spec.update()
qc.ao_spec.update()
return qc
def read_gaussian_fchk(fname, all_mo=False, spin=None, **kwargs):
'''Reads all information desired from a Gaussian FChk file.
**Parameters:**
fname: str, file descriptor
Specifies the filename for the input file.
fname can also be used with a file descriptor instad of a filename.
all_mo : bool, optional
If True, all molecular orbitals are returned.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :
See :ref:`Central Variables` for details.
'''
if isinstance(fname, str):
filename = fname
fname = descriptor_from_file(filename, index=0)
else:
filename = fname.name
flines = fname.readlines() # Read the WHOLE file into RAM
if isinstance(fname, str):
fname.close() # Leave existing file descriptors alive
# Is this an unrestricted calculation?
has_beta = False
is_6D = False
is_10F = False
for line in flines:
if 'beta mo coefficients' in line.lower():
has_beta = True
if 'Pure/Cartesian d shells' in line:
is_6D = int(line.split()[-1]) == 1
if 'Pure/Cartesian f shells' in line:
is_10F = int(line.split()[-1]) == 1
cartesian_basis = (is_6D and is_10F)
if ((not is_6D) and is_10F) or (is_6D and (not is_10F)):
raise IOError('Please apply a Spherical Harmonics (5D, 7F) or '+
'a Cartesian Gaussian Basis Set (6D, 10F)!')
if spin is not None:
if spin != 'alpha' and spin != 'beta':
raise IOError('`spin=%s` is not a valid option' % spin)
elif has_beta:
display('Reading only molecular orbitals of spin %s.' % spin)
else:
raise IOError('The keyword `spin` is only supported for unrestricted calculations.')
restricted = (not has_beta)
sec_flag = None
el_num = [0,0]
mo_i0 = {'alpha': 0, 'beta': 0}
what = 'alpha'
index = 0
at_num = 0
ao_num = 0
ao_sp_coeffs = {}
switch = 0
qc = QCinfo()
qc.geo_info = [[],[],[]]
if not cartesian_basis:
qc.ao_spherical = []
# Go through the file line by line
for il in range(len(flines)):
line = flines[il] # The current line as string
thisline = line.split() # The current line split into segments
# Check the file for keywords
if 'Number of alpha electrons' in line:
el_num[0] = int(thisline[5])
elif 'Number of beta electrons' in line:
el_num[1] = int(thisline[5])
elif 'Number of basis functions' in line:
basis_number = int(thisline[5])
elif 'Atomic numbers' in line:
sec_flag = 'geo_info'
index = 0
at_num = int(thisline[-1])
count = 0
qc.geo_info[1] = list(range(1,at_num+1))
elif 'Nuclear charges' in line:
sec_flag = 'geo_info'
index = 2
at_num = int(thisline[-1])
count = 0
elif 'Total Energy' in line:
qc.etot = float(thisline[3])
elif 'Current cartesian coordinates' in line:
at_num = int(thisline[-1])/3
sec_flag = 'geo_pos'
qc.geo_spec = []
count = 0
xyz = []
elif 'Shell types' in line:
sec_flag = 'ao_info'
index = 'type'
ao_num = int(thisline[-1])
count = 0
if qc.ao_spec == []:
for ii in range(ao_num):
qc.ao_spec.append({})
elif 'Number of primitives per shell' in line:
sec_flag = 'ao_info'
index = 'pnum'
ao_num = int(thisline[-1])
count = 0
if qc.ao_spec == []:
for ii in range(ao_num):
qc.ao_spec.append({})
elif 'Shell to atom map' in line:
sec_flag = 'ao_info'
index = 'atom'
ao_num = int(thisline[-1])
count = 0
if qc.ao_spec == []:
for ii in range(ao_num):
qc.ao_spec.append({})
elif 'Primitive exponents' in line:
sec_flag = 'ao_coeffs'
ao_num = int(thisline[-1])
count = 0
switch = 0
index = 0
if qc.ao_spec == []:
raise IOError('Shell types need to be defined before the AO exponents!')
if not 'coeffs' in qc.ao_spec[0].keys():
for ii in range(len(qc.ao_spec)):
pnum = qc.ao_spec[ii]['pnum']
qc.ao_spec[ii]['coeffs'] = numpy.zeros((pnum, 2))
elif 'Contraction coefficients' in line:
if 'P(S=P)' not in line:
sec_flag = 'ao_coeffs'
else:
sec_flag = 'ao_sp_coeffs'
ao_sp_coeffs = {0: []}
ao_num = int(thisline[-1])
count = 0
switch = 1
index = 0
if qc.ao_spec == []:
raise IOError('Shell types need to be defined before the AO exponents!')
if not 'coeffs' in qc.ao_spec[0].keys():
for ii in range(len(qc.ao_spec)):
pnum = qc.ao_spec[ii]['pnum']
qc.ao_spec[ii]['coeffs'] = numpy.zeros((pnum, 2))
elif 'Orbital Energies' in line:
sec_flag = 'mo_eorb'
mo_num = int(thisline[-1])
mo_i0[thisline[0].lower()] = len(qc.mo_spec)
if restricted:
if el_num[0] == el_num[1]:
i = el_num[0]
occ = 2
else:
i = el_num[0 if 'Alpha' in line else 1]
occ = 1
else:
i = el_num[0 if 'Alpha' in line else 1]
occ = 1
for ii in range(mo_num):
qc.mo_spec.append({'coeffs': numpy.zeros(basis_number),
'energy': 0.0,
'occ_num': float(occ if ii < i else 0),
'sym': '%i.1' % (ii+1),
'spin':thisline[0].lower()
})
elif 'MO coefficients' in line:
sec_flag = 'mo_coeffs'
count = 0
index = 0
mo_num = int(thisline[-1])
what = thisline[0].lower()
else:
# Check if we are in a specific section
if sec_flag == 'geo_info':
for ii in thisline:
qc.geo_info[index].append(ii)
count += 1
if count == at_num:
sec_flag = None
elif sec_flag == 'geo_pos':
for ii in thisline:
xyz.append(float(ii))
if len(xyz) == 3:
qc.geo_spec.append(xyz)
xyz = []
count += 1
if count == at_num:
sec_flag = None
elif sec_flag == 'ao_info':
for ii in thisline:
ii = int(ii)
if index is 'type':
ii = orbit[abs(ii)]
l = lquant[ii]
if not cartesian_basis:
for m in (range(0,l+1) if l != 1 else [1,0]):
qc.ao_spherical.append([count,(l,m)])
if m != 0:
qc.ao_spherical.append([count,(l,-m)])
elif index is 'atom':
ii -= 1
qc.ao_spec[count][index] = ii
count += 1
if count == ao_num:
sec_flag = None
elif sec_flag == 'ao_coeffs':
for ii in thisline:
qc.ao_spec[index]['coeffs'][count,switch] = float(ii)
count += 1
ao_num -= 1
if count == qc.ao_spec[index]['pnum']:
index += 1
count = 0
if not ao_num:
sec_flag = None
elif sec_flag == 'ao_sp_coeffs':
for ii in thisline:
ao_sp_coeffs[index].append(float(ii))
count += 1
ao_num -= 1
if count == qc.ao_spec[index]['pnum']:
index += 1
ao_sp_coeffs[index] = []
count = 0
if not ao_num:
sec_flag = None
elif sec_flag == 'mo_eorb':
for ii in thisline:
qc.mo_spec[count]['energy'] = float(ii)
count += 1
if index != 0 and not count % basis_number:
sec_flag = None
elif sec_flag == 'mo_coeffs':
for ii in thisline:
qc.mo_spec[mo_i0[what]+index]['coeffs'][count] = float(ii)
count += 1
if count == basis_number:
count = 0
index += 1
if index != 0 and not index % basis_number:
sec_flag = None
# Look for SP atomic orbitals
if ao_sp_coeffs:
ao_new = []
for i,ao in enumerate(qc.ao_spec):
if ao['type'] == 'p' and sum(numpy.abs(ao_sp_coeffs[i])) > 0:
ao_new.append(copy.deepcopy(ao))
ao_new[-1]['type'] = 's'
ao_new.append(ao)
ao_new[-1]['type'] = 'p'
ao_new[-1]['coeffs'][:,1] = numpy.array(ao_sp_coeffs[i])
else:
ao_new.append(ao)
qc.ao_spec = ao_new
# Are all MOs requested for the calculation?
if not all_mo:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['occ_num'] < 0.0000001:
del qc.mo_spec[i]
# Only molecular orbitals of one spin requested?
if spin is not None:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['spin'] != spin:
del qc.mo_spec[i]
if restricted:
# Closed shell calculation
for mo in qc.mo_spec:
del mo['spin']
else:
# Rename MOs according to spin
for mo in qc.mo_spec:
mo['sym'] += '_%s' % mo['spin'][0]
# Check for natural orbital occupations
energy_sum = sum([abs(i['energy']) for i in qc.mo_spec])
if energy_sum < 0.0000001:
display('Attention!\n\tThis FChk file contains natural orbitals. '+
'(There are no energy eigenvalues.)\n\t' +
'In this case, Gaussian does not print the respective natural' +
'occupation numbers!' )
qc.geo_info = numpy.array(qc.geo_info).T
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo(is_angstrom=False)
return qc
def read_aomix(fname,
all_mo=False,
spin=None,
i_md=-1,
interactive=True,
created_by_tmol=True,
**kwargs):
'''Reads all information desired from a aomix file.
**Parameters:**
fname : str, file descriptor
Specifies the filename for the input file.
fname can also be used with a file descriptor instad of a filename.
all_mo : bool, optional
If True, all molecular orbitals are returned.
spin : {None, 'alpha', or 'beta'}, optional
If not None, returns exclusively 'alpha' or 'beta' molecular orbitals.
i_md : int, default=-1
Selects the `[AOMix Format]` section of the output file.
interactive : bool
If True, the user is asked to select the different sets.
created_by_tmol : bool
If True and if Cartesian basis set is found, the molecular orbital
coefficients will be converted.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :
See :ref:`Central Variables` for details.
'''
aomix_regex = re.compile(r"\[[ ]{,}[Aa][Oo][Mm]ix[ ]+[Ff]ormat[ ]{,}\]")
if isinstance(fname, str):
filename = fname
fname = descriptor_from_file(filename, index=0)
else:
filename = fname.name
from io import TextIOWrapper
if isinstance(fname, TextIOWrapper):
flines = fname.readlines() # Read the WHOLE file into RAM
else:
magic = 'This is an Orbkit magic string'
text = fname.read().decode("iso-8859-1").replace(
'\n', '\n{}'.format(magic))
flines = text.split(magic)
flines.pop()
# Is this really a aomix file?
if not '[AOMix Format]\n' in flines:
raise IOError('The input file %s is no valid aomix file!\n\nIt does' %
filename + ' not contain the keyword: [AOMix Format]\n')
def check_sel(count, i, interactive=False):
if count == 0:
raise IndexError
elif count == 1:
return 0
message = '\tPlease give an integer from 0 to %d: ' % (count - 1)
try:
if interactive:
i = int(input(message))
i = range(count)[i]
except (IndexError, ValueError):
raise IOError(message.replace(':', '!'))
else:
display('\tSelecting the %s' %
('last element.' if
(i == count - 1) else 'element %d.' % i))
return i
has_alpha = []
has_beta = []
restricted = []
count = 0
# Go through the file line by line
for il in range(len(flines)):
line = flines[il] # The current line as string
# Check the file for keywords
if aomix_regex.search(line):
count += 1
has_alpha.append(False)
has_beta.append(False)
restricted.append(False)
if 'Spin' in line and 'alpha' in line.lower():
has_alpha[-1] = True
if 'Spin' in line and 'beta' in line.lower():
has_beta[-1] = True
if 'Occup' in line:
restricted[-1] = restricted[-1] or (float(line.split('=')[1]) >
1. + 1e-4)
if count == 0:
raise IOError('The input file %s is no valid aomix file!\n\nIt does' %
filename + ' not contain the keyword: [AOMix Format]\n')
else:
if count > 1:
display('\nContent of the aomix file:')
display('\tFound %d [AOMix Format] keywords, i.e., ' % count +
'this file contains %d aomix files.' % count)
i_md = check_sel(count, i_md, interactive=interactive)
spin_check(spin, restricted[i_md], has_alpha[i_md], has_beta[i_md])
# Set a counter for the AOs
basis_count = 0
# Declare synonyms for molden keywords
synonyms = {
'Sym': 'sym',
'Ene': 'energy',
'Occup': 'occ_num',
'Spin': 'spin'
}
MO_keys = synonyms.keys()
lxlylz = []
count = 0
start_reading = False
# Go through the file line by line
for il in range(len(flines)):
line = flines[il] # The current line as string
thisline = line.split() # The current line split into segments
# Check the file for keywords
if '[aomix format]' in line.lower():
# A new file begins
# Initialize the variables
if i_md == count:
qc = QCinfo()
qc.ao_spec = AOClass([])
qc.mo_spec = MOClass([])
sec_flag = False # A Flag specifying the current section
start_reading = True # Found the selected section
else:
start_reading = False
count += 1
continue
if start_reading:
if '[SCF Energy / Hartree]' in line:
try:
qc.etot = float(flines[il + 1].split()[0])
except IndexError:
pass
elif '[atoms]' in line.lower():
# The section containing information about
# the molecular geometry begins
sec_flag = 'geo_info'
angstrom = 'Angs' in line
elif '[gto]' in line.lower():
# The section containing information about
# the atomic orbitals begins
sec_flag = 'ao_info'
bNew = True # Indication for start of new AO section
elif '[mo]' in line.lower():
# The section containing information about
# the molecular orbitals begins
sec_flag = 'mo_info'
bNew = True # Indication for start of new MO section
elif '[sto]' in line.lower():
# The orbkit does not support Slater type orbitals
raise IOError('orbkit does not work for STOs!\nEXIT\n')
else:
# Check if we are in a specific section
if sec_flag == 'geo_info':
# Geometry section
qc.geo_info.append(thisline[0:3])
qc.geo_spec.append([float(ii) for ii in thisline[3:]])
if sec_flag == 'ao_info':
# Atomic orbital section
def check_int(i):
try:
int(i)
return True
except ValueError:
return False
if thisline == []:
# There is a blank line after every AO
bNew = True
elif bNew:
# The following AOs are for which atom?
bNew = False
at_num = int(thisline[0]) - 1
ao_num = 0
elif len(thisline) == 3 and check_int(thisline[1]):
# AO information section
# Initialize a new dict for this AO
ao_num = 0 # Initialize number of atomic orbiatls
ao_type = thisline[
0] # Which type of atomic orbital do we have
pnum = int(thisline[1]) # Number of primatives
# Calculate the degeneracy of this AO and increase basis_count
for i_ao in ao_type:
# Calculate the degeneracy of this AO and increase basis_count
basis_count += l_deg(lquant[i_ao])
qc.ao_spec.append({
'atom': at_num,
'type': i_ao,
'pnum': pnum,
#'ao_spherical': None,
'coeffs': numpy.zeros((pnum, 2))
})
else:
# Append the AO coefficients
coeffs = numpy.array(line.replace('D', 'e').split(),
dtype=numpy.float64)
for i_ao in range(len(ao_type)):
qc.ao_spec[-len(ao_type) +
i_ao]['coeffs'][ao_num, :] = [
coeffs[0], coeffs[1 + i_ao]
]
ao_num += 1
if sec_flag == 'mo_info':
# Molecular orbital section
if '=' in line:
# MO information section
if bNew:
# Create a numpy array for the MO coefficients and
# for backward compability create a simple counter for 'sym'
qc.mo_spec.append({
'coeffs':
numpy.zeros(basis_count),
'sym':
'%d.1' % (len(qc.mo_spec) + 1)
})
bNew = False
# Append information to dict of this MO
info = line.replace('\n', '').replace(' ', '')
info = info.split('=')
if info[0] in MO_keys:
if info[0] == 'Spin':
info[1] = info[1].lower()
elif info[0] != 'Sym':
info[1] = float(info[1])
elif not '.' in info[1]:
from re import search
a = search(r'\d+', info[1]).group()
if a == info[1]:
info[1] = '%s.1' % a
else:
info[1] = info[1].replace(a, '%s.' % a, 1)
qc.mo_spec[-1][synonyms[info[0]]] = info[1]
else:
if ('[' or ']') in line:
# start of another section that is not (yet) read
sec_flag = None
else:
# Append the MO coefficients
bNew = True # Reset bNew
index = int(thisline[0]) - 1
try:
# Try to convert coefficient to float
qc.mo_spec[-1]['coeffs'][index] = float(
thisline[-1])
if len(qc.mo_spec) == 1:
lxlylz.append(thisline[-2])
except ValueError:
# If it cannot be converted print error message
raise ValueError(
'Error in coefficient %d of MO %s!' %
(index, qc.mo_spec[-1]['sym']) +
'\nSetting this coefficient to zero...')
# Check usage of same atomic basis sets
for ii in range(len(lxlylz)):
s = lxlylz[ii]
exp = [0, 0, 0]
c_last = None
for jj in s[1:]:
try:
c = int(jj)
exp[c_last] += (c - 1)
except ValueError:
for kk, ll in enumerate('xyz'):
if jj == ll:
exp[kk] += 1
c_last = kk
lxlylz[ii] = exp
count = 0
for i, j in enumerate(qc.ao_spec):
l = l_deg(lquant[j['type']])
j['lxlylz'] = []
for i in range(l):
j['lxlylz'].append(
(lxlylz[count][0], lxlylz[count][1], lxlylz[count][2]))
count += 1
j['lxlylz'] = numpy.array(j['lxlylz'], dtype=numpy.int64)
# For Cartesian basis sets in Turbomole, the molecular orbital coefficients
# have to be converted.
is_tmol_cart = not (len(qc.mo_spec) % len(qc.mo_spec[0]['coeffs']))
# Are all MOs requested for the calculation?
if not all_mo:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['occ_num'] < 0.0000001:
del qc.mo_spec[i]
# Modify qc.mo_spec to support spin
qc.select_spin(restricted[i_md], spin=spin)
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo(is_angstrom=angstrom)
if is_tmol_cart and created_by_tmol:
display('\nFound a Cartesian basis set in the AOMix file.')
display('We assume that this file has been created by Turbomole.')
display(
'Applying a conversion to the molecular orbital coefficients, ')
display('in order to get normalized orbitals.')
# Convert MO coefficients
def dfact(n):
if n <= 0:
return 1
else:
return n * dfact(n - 2)
mo = qc.mo_spec.get_coeffs()
for i, j in enumerate(qc.ao_spec.get_lxlylz()):
norm = (dfact(2 * j[0] - 1) * dfact(2 * j[1] - 1) *
dfact(2 * j[2] - 1))
j = sum(j)
if j > 1:
mo[:, i] *= numpy.sqrt(norm)
for ii in range(len(qc.mo_spec)):
qc.mo_spec[ii]['coeffs'] = mo[ii]
qc.mo_spec.update()
qc.ao_spec.update()
return qc
def convert_cclib(ccData, all_mo=False, spin=None):
'''Converts a ccData class created by cclib to an instance of
orbkit's QCinfo class.
**Parameters:**
ccData : class
Contains the input data created by cclib.
all_mo : bool, optional
If True, all molecular orbitals are returned.
spin : {None, 'alpha', or 'beta'}, optional
If not None, returns exclusively 'alpha' or 'beta' molecular orbitals.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :
See :ref:`Central Variables` for details.
'''
# Initialize the variables
qc = QCinfo()
qc.ao_spec = AOClass([])
qc.mo_spec = MOClass([])
# Converting all information concerning atoms and geometry
qc.geo_spec = ccData.atomcoords[0] * aa_to_a0
for ii in range(ccData.natom):
symbol = get_atom_symbol(atom=ccData.atomnos[ii])
qc.geo_info.append([symbol,str(ii+1),str(ccData.atomnos[ii])])
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo()
# Converting all information about atomic basis set
for ii in range(ccData.natom):
for jj in range(len(ccData.gbasis[ii])):
pnum = len(ccData.gbasis[ii][jj][1])
qc.ao_spec.append({'atom': ii,
'type': str(ccData.gbasis[ii][jj][0]).lower(),
'pnum': pnum,
'coeffs': numpy.zeros((pnum, 2))
})
for kk in range(pnum):
qc.ao_spec[-1]['coeffs'][kk][0] = ccData.gbasis[ii][jj][1][kk][0]
qc.ao_spec[-1]['coeffs'][kk][1] = ccData.gbasis[ii][jj][1][kk][1]
if hasattr(ccData,'aonames'):
# Reconstruct exponents list for ao_spec
cartesian_basis = True
for i in ccData.aonames:
if '+' in i or '-' in i:
cartesian_basis = False
if not cartesian_basis:
qc.ao_spec.spherical = True
count = 0
for i,ao in enumerate(qc.ao_spec):
l = l_deg(lquant[ao['type']],cartesian_basis=cartesian_basis)
if cartesian_basis:
ao['lxlylz'] = []
else:
ao['lm'] = []
for ll in range(l):
if cartesian_basis:
ao['lxlylz'].append((ccData.aonames[count].lower().count('x'),
ccData.aonames[count].lower().count('y'),
ccData.aonames[count].lower().count('z')))
else:
m = ccData.aonames[count].lower().split('_')[-1]
m = m.replace('+',' +').replace('-',' -').replace('s','s 0').split(' ')
p = 'yzx'.find(m[0][-1])
if p != -1:
m = p - 1
else:
m = int(m[-1])
ao['lm'].append((lquant[ao['type']],m))
count += 1
# Converting all information about molecular orbitals
ele_num = numpy.sum(ccData.atomnos) - numpy.sum(ccData.coreelectrons) - ccData.charge
ue = (ccData.mult-1)
# Check for natural orbitals and occupation numbers
is_natorb = False
if hasattr(ccData,'nocoeffs'):
if not hasattr(ccData,'nooccnos'):
raise IOError('There are natural orbital coefficients (`nocoeffs`) in the cclib' +
' ccData, but no natural occupation numbers (`nooccnos`)!')
is_natorb = True
restricted = (len(ccData.mosyms) == 1)
if spin is not None:
if spin != 'alpha' and spin != 'beta':
raise IOError('`spin=%s` is not a valid option' % spin)
elif restricted:
raise IOError('The keyword `spin` is only supported for unrestricted calculations.')
else:
qc.mo_spec.spinpola
display('Converting only molecular orbitals of spin %s.' % spin)
sym = {}
if len(ccData.mosyms) == 1:
add = ['']
orb_sym = [None]
else:
add = ['_a','_b']
orb_sym = ['alpha','beta']
nmo = ccData.nmo if hasattr(ccData,'nmo') else len(ccData.mocoeffs[0])
for ii in range(nmo):
for i,j in enumerate(add):
a = '%s%s' % (ccData.mosyms[i][ii],j)
if a not in sym.keys(): sym[a] = 1
else: sym[a] += 1
if is_natorb:
occ_num = ccData.nooccnos[ii]
elif not restricted:
occ_num = 1.0 if ii <= ccData.homos[i] else 0.0
elif ele_num > ue:
occ_num = 2.0
ele_num -= 2.0
elif ele_num > 0.0 and ele_num <= ue:
occ_num = 1.0
ele_num -= 1.0
ue -= 1.0
else:
occ_num = 0.0
qc.mo_spec.append({'coeffs': (ccData.nocoeffs if is_natorb else ccData.mocoeffs[i])[ii],
'energy': 0.0 if is_natorb else ccData.moenergies[i][ii]*ev_to_ha,
'occ_num': occ_num,
'sym': '%d.%s' %(sym[a],a)
})
if orb_sym[i] is not None:
qc.mo_spec[-1]['spin'] = orb_sym[i]
if spin is not None and spin != orb_sym[i]:
del qc.mo_spec[-1]
# Use default order for atomic basis functions if aonames is not present
if not hasattr(ccData,'aonames'):
display('The attribute `aonames` is not present in the parsed data.')
display('Using the default order of basis functions.')
# Check which basis functions have been used
c_cart = sum([l_deg(l=ao['type'], cartesian_basis=True) for ao in qc.ao_spec])
c_sph = sum([l_deg(l=ao['type'], cartesian_basis=False) for ao in qc.ao_spec])
c = qc.mo_spec.get_coeffs().shape[-1]
if c != c_cart and c == c_sph: # Spherical basis
qc.ao_spec.set_lm_dict(p=[0,1])
elif c != c_cart:
display('Warning: The basis set type does not match with pure spherical ' +
'or pure Cartesian basis!')
display('Please specify qc.ao_spec["lxlylz"] and/or qc.ao_spec["lm"] by your self.')
# Are all MOs requested for the calculation?
if not all_mo:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['occ_num'] < 0.0000001:
del qc.mo_spec[i]
qc.mo_spec.update()
qc.ao_spec.update()
return qc
def read_molden(fname,
all_mo=False,
spin=None,
i_md=-1,
interactive=True,
**kwargs):
'''Reads all information desired from a molden file.
**Parameters:**
fname: str, file descriptor
Specifies the filename for the input file.
fname can also be used with a file descriptor instad of a filename.
all_mo : bool, optional
If True, all molecular orbitals are returned.
spin : {None, 'alpha', or 'beta'}, optional
If not None, returns exclusively 'alpha' or 'beta' molecular orbitals.
i_md : int, default=-1
Selects the `[Molden Format]` section of the output file.
interactive : bool
If True, the user is asked to select the different sets.
**Returns:**
qc (class QCinfo) with attributes geo_spec, geo_info, ao_spec, mo_spec, etot :
See :ref:`Central Variables` for details.
'''
molden_regex = re.compile(r"\[[ ]{,}[Mm]olden[ ]+[Ff]ormat[ ]{,}\]")
if isinstance(fname, str):
filename = fname
fname = descriptor_from_file(filename, index=0)
else:
filename = fname.name
flines = fname.readlines() # Read the WHOLE file into RAM
if isinstance(fname, str):
fname.close() # Leave existing file descriptors alive
def check_sel(count, i, interactive=False):
if count == 0:
raise IndexError
elif count == 1:
return 0
message = '\tPlease give an integer from 0 to {0}: '.format(count - 1)
try:
if interactive:
i = int(raw_input(message))
i = range(count)[i]
except (IndexError, ValueError):
raise IOError(message.replace(':', '!'))
else:
display('\tSelecting the %s' %
('last element.' if
(i == count - 1) else 'element %d.' % i))
return i
has_alpha = []
has_beta = []
restricted = []
cartesian_basis = []
mixed_warning = []
by_orca = []
count = 0
# Go through the file line by line
for il in range(len(flines)):
line = flines[il] # The current line as string
# Check the file for keywords
if molden_regex.search(line):
count += 1
has_alpha.append(False)
has_beta.append(False)
restricted.append(False)
cartesian_basis.append(True)
mixed_warning.append(False)
by_orca.append(False)
if 'orca' in line.lower():
by_orca[-1] = True
if '[5d]' in line.lower() or '[5d7f]' in line.lower():
cartesian_basis[-1] = False
if '[5d10f]' in line.lower():
mixed_warning[-1] = '5D, 10F'
cartesian_basis[-1] = False
if '[7f]' in line.lower():
mixed_warning[-1] = '6D, 7F'
cartesian_basis[-1] = True
if 'Spin' in line and 'alpha' in line.lower():
has_alpha[-1] = True
if 'Spin' in line and 'beta' in line.lower():
has_beta[-1] = True
if 'Occup' in line:
restricted[-1] = restricted[-1] or (float(line.split('=')[1]) >
1. + 1e-4)
if count == 0:
raise IOError('The input file %s is no valid molden file!\n\nIt does' %
filename + ' not contain the keyword: [Molden Format]\n')
else:
if count > 1:
display('\nContent of the molden file:')
display('\tFound %d [Molden Format] keywords, i.e., ' % count +
'this file contains %d molden files.' % count)
i_md = check_sel(count, i_md, interactive=interactive)
if spin is not None:
if restricted[i_md]:
raise IOError(
'The keyword `spin` is only supported for unrestricted calculations.'
)
if spin != 'alpha' and spin != 'beta':
raise IOError('`spin=%s` is not a valid option' % spin)
elif spin == 'alpha' and has_alpha[i_md]:
display('Reading only molecular orbitals of spin alpha.')
elif spin == 'beta' and has_beta[i_md]:
display('Reading only molecular orbitals of spin beta.')
elif (not has_alpha[i_md]) and (not has_beta[i_md]):
raise IOError(
'Molecular orbitals in `molden` file do not contain `Spin=` keyword'
)
elif ((spin == 'alpha' and not has_alpha[i_md])
or (spin == 'beta' and not has_beta[i_md])):
raise IOError(
'You requested `%s` orbitals, but None of them are present.' %
spin)
# Set a counter for the AOs
basis_count = 0
sym = {}
# Declare synonyms for molden keywords
synonyms = {
'Sym': 'sym',
'Ene': 'energy',
'Occup': 'occ_num',
'Spin': 'spin'
}
MO_keys = synonyms.keys()
count = 0
max_l = 0
start_reading = False
# Go through the file line by line
for il in range(len(flines)):
line = flines[il] # The current line as string
thisline = line.split() # The current line split into segments
# Check the file for keywords
if '[molden format]' in line.lower():
# A new file begins
# Initialize the variables
if i_md == count:
qc = QCinfo()
sec_flag = False # A Flag specifying the current section
start_reading = True # Found the selected section
else:
start_reading = False
count += 1
continue
if start_reading:
if '_ENERGY=' in line:
try:
qc.etot = float(thisline[1])
except IndexError:
pass
elif '[atoms]' in line.lower():
# The section containing information about
# the molecular geometry begins
sec_flag = 'geo_info'
if 'Angs' in line:
# The length are given in Angstroem
# and have to be converted to Bohr radii --
aa_to_au = 1 / 0.52917720859
else:
# The length are given in Bohr radii
aa_to_au = 1.0
elif '[gto]' in line.lower():
# The section containing information about
# the atomic orbitals begins
sec_flag = 'ao_info'
bNew = True # Indication for start of new AO section
elif '[mo]' in line.lower():
# The section containing information about
# the molecular orbitals begins
sec_flag = 'mo_info'
bNew = True # Indication for start of new MO section
elif '[sto]' in line.lower():
# The orbkit does not support Slater type orbitals
raise IOError('orbkit does not work for STOs!\nEXIT\n')
elif '[' in line:
sec_flag = None
else:
# Check if we are in a specific section
if sec_flag == 'geo_info' and thisline != []:
# Geometry section
qc.geo_info.append(thisline[0:3])
qc.geo_spec.append(
[float(ii) * aa_to_au for ii in thisline[3:]])
if sec_flag == 'ao_info':
# Atomic orbital section
def check_int(i):
try:
int(i)
return True
except ValueError:
return False
if thisline == []:
# There is a blank line after every AO
bNew = True
elif bNew:
# The following AOs are for which atom?
bNew = False
at_num = int(thisline[0]) - 1
ao_num = 0
elif len(thisline) == 3 and check_int(thisline[1]):
# AO information section
# Initialize a new dict for this AO
ao_num = 0 # Initialize number of atomic orbiatls
ao_type = thisline[
0] # Which type of atomic orbital do we have
pnum = int(thisline[1]) # Number of primatives
# Calculate the degeneracy of this AO and increase basis_count
for i_ao in ao_type:
# Calculate the degeneracy of this AO and increase basis_count
basis_count += l_deg(
lquant[i_ao],
cartesian_basis=cartesian_basis[i_md])
max_l = max(max_l, lquant[i_ao])
qc.ao_spec.append({
'atom':
at_num,
'type':
i_ao,
'pnum':
-pnum if by_orca[i_md] else pnum,
'coeffs':
numpy.zeros((pnum, 2))
})
else:
# Append the AO coefficients
coeffs = numpy.array(line.replace('D', 'e').split(),
dtype=numpy.float64)
for i_ao in range(len(ao_type)):
qc.ao_spec[-len(ao_type) +
i_ao]['coeffs'][ao_num, :] = [
coeffs[0], coeffs[1 + i_ao]
]
ao_num += 1
if sec_flag == 'mo_info':
# Molecular orbital section
if '=' in line:
# MO information section
if bNew:
# Create a numpy array for the MO coefficients and
# for backward compability create a simple counter for 'sym'
qc.mo_spec.append({
'coeffs':
numpy.zeros(basis_count),
'sym':
'%d.1' % (len(qc.mo_spec) + 1)
})
bNew = False
# Append information to dict of this MO
info = line.replace('\n', '').replace(' ', '')
info = info.split('=')
if info[0] in MO_keys:
if info[0] == 'Spin':
info[1] = info[1].lower()
elif info[0] != 'Sym':
info[1] = float(info[1])
elif not '.' in info[1]:
from re import search
try:
a = search(r'\d+', info[1]).group()
if a == info[1]:
info[1] = '%s.1' % a
elif info[1].startswith(a):
info[1] = info[1].replace(
a, '%s.' % a, 1)
else:
raise AttributeError
except AttributeError:
if info[1] not in sym.keys():
sym[info[1]] = 1
else:
sym[info[1]] += 1
info[1] = '%d.%s' % (sym[info[1]], info[1])
qc.mo_spec[-1][synonyms[info[0]]] = info[1]
else:
if ('[' or ']') in line:
# start of another section that is not (yet) read
sec_flag = None
else:
# Append the MO coefficients
bNew = True # Reset bNew
index = int(thisline[0]) - 1
try:
# Try to convert coefficient to float
qc.mo_spec[-1]['coeffs'][index] = float(
thisline[1])
except ValueError:
# If it cannot be converted print error message
raise ValueError(
'Error in coefficient %d of MO %s!' %
(index, qc.mo_spec[-1]['sym']) +
'\nSetting this coefficient to zero...')
# Spherical basis?
if not cartesian_basis[i_md]:
qc.ao_spherical = get_ao_spherical(qc.ao_spec, p=[1, 0])
if max_l > 2 and mixed_warning[i_md]:
raise IOError('The input file %s contains ' % filename +
'mixed spherical and Cartesian function (%s).' %
mixed_warning[i_md] +
'ORBKIT does not support these basis functions yet. ' +
'Pleas contact us, if you need this feature!')
# Are all MOs requested for the calculation?
if not all_mo:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['occ_num'] < 0.0000001:
del qc.mo_spec[i]
# Only molecular orbitals of one spin requested?
if spin is not None:
for i in range(len(qc.mo_spec))[::-1]:
if qc.mo_spec[i]['spin'] != spin:
del qc.mo_spec[i]
if restricted[i_md]:
# Closed shell calculation
for mo in qc.mo_spec:
del mo['spin']
else:
# Rename MOs according to spin
for mo in qc.mo_spec:
mo['sym'] += '_%s' % mo['spin'][0]
# Orca uses for all molecular orbitals the same name
sym = [i['sym'] for i in qc.mo_spec]
if sym[1:] == sym[:-1]:
sym = sym[0].split('.')[-1]
for i in range(len(qc.mo_spec)):
qc.mo_spec[i]['sym'] = '%d.%s' % (i + 1, sym)
# Convert geo_info and geo_spec to numpy.ndarrays
qc.format_geo()
# Check the normalization
from orbkit.analytical_integrals import get_ao_overlap, get_lxlylz
norm = numpy.diagonal(get_ao_overlap(qc.geo_spec, qc.geo_spec, qc.ao_spec))
if sum(numpy.abs(norm - 1.)) > 1e-8:
display(
'The atomic orbitals are not normalized correctly, renormalizing...\n'
)
if not by_orca[i_md]:
j = 0
for i in range(len(qc.ao_spec)):
qc.ao_spec[i]['coeffs'][:, 1] /= numpy.sqrt(norm[j])
for n in range(
l_deg(lquant[qc.ao_spec[i]['type']],
cartesian_basis=True)):
j += 1
else:
qc.ao_spec[0]['N'] = 1 / numpy.sqrt(norm[:, numpy.newaxis])
if cartesian_basis[i_md]:
from orbkit.cy_overlap import ommited_cca_norm
cca = ommited_cca_norm(get_lxlylz(qc.ao_spec))
for mo in qc.mo_spec:
mo['coeffs'] *= cca
return qc
