#!/usr/bin/env python
# Copyright 2014-2020 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Author: Qiming Sun <osirpt.sun@gmail.com>
#
'''
Generate symmetry adapted basis
'''
from functools import reduce
import numpy
from pyscf.data.elements import _symbol, _rm_digit
from pyscf import gto
from pyscf import lib
from pyscf.lib.exceptions import PointGroupSymmetryError
from pyscf.symm import geom
from pyscf.symm import param
from pyscf.symm.Dmatrix import Dmatrix, get_euler_angles
__all__ = ['tot_parity_odd',
'symm_adapted_basis',
'dump_symm_adapted_basis',
'symmetrize_matrix',
'linearmole_symm_descent',
'linearmole_irrep_symb2id',
'linearmole_irrep_id2symb',
'linearmole_symm_adapted_basis',
'so3_irrep_symb2id',
'so3_irrep_id2symb']
OP_PARITY_ODD = {
'E' : (0, 0, 0),
'C2x': (0, 1, 1),
'C2y': (1, 0, 1),
'C2z': (1, 1, 0),
'i' : (1, 1, 1),
'sx' : (1, 0, 0),
'sy' : (0, 1, 0),
'sz' : (0, 0, 1),
}
[docs]
def tot_parity_odd(op, l, m):
if op == 'E':
return 0
else:
ox,oy,oz = OP_PARITY_ODD[op]
gx,gy,gz = param.SPHERIC_GTO_PARITY_ODD[l][l+m]
return (ox and gx) ^ (oy and gy) ^ (oz and gz)
[docs]
def symm_adapted_basis(mol, gpname, orig=0, coordinates=None):
if gpname == 'SO3':
return so3_symm_adapted_basis(mol, gpname, orig, coordinates)
elif gpname in ('Dooh', 'Coov'):
return linearmole_symm_adapted_basis(mol, gpname, orig, coordinates)
# prop_atoms are the atoms relocated wrt the charge center with proper
# orientation
if coordinates is None:
coordinates = numpy.eye(3)
prop_atoms = mol.format_atom(mol._atom, orig, coordinates, 'Bohr')
eql_atom_ids = geom.symm_identical_atoms(gpname, prop_atoms)
ops = numpy.asarray([param.D2H_OPS[op] for op in param.OPERATOR_TABLE[gpname]])
chartab = numpy.array([x[1:] for x in param.CHARACTER_TABLE[gpname]])
nirrep = chartab.__len__()
aoslice = mol.aoslice_by_atom()
nao = mol.nao_nr()
atom_coords = numpy.array([a[1] for a in prop_atoms])
sodic = [[] for i in range(8)]
for atom_ids in eql_atom_ids:
r0 = atom_coords[atom_ids[0]]
op_coords = numpy.einsum('x,nxy->ny', r0, ops)
# Using ops to generate other atoms from atom_ids[0]
coords0 = atom_coords[atom_ids]
dc = abs(op_coords.reshape(-1,1,3) - coords0).max(axis=2)
op_relate_idx = numpy.argwhere(dc < geom.TOLERANCE)[:,1]
ao_loc = numpy.array([aoslice[atom_ids[i],2] for i in op_relate_idx])
b0, b1 = aoslice[atom_ids[0],:2]
ip = 0
for ib in range(b0, b1):
l = mol.bas_angular(ib)
if mol.cart:
degen = (l + 1) * (l + 2) // 2
cbase = numpy.zeros((degen,nirrep,nao))
for op_id, op in enumerate(ops):
n = 0
for x in range(l, -1, -1):
for y in range(l-x, -1, -1):
z = l-x-y
idx = ao_loc[op_id] + n
sign = op[0,0]**x * op[1,1]**y * op[2,2]**z
cbase[n,:,idx] += sign * chartab[:,op_id]
n += 1
else:
degen = l * 2 + 1
cbase = numpy.zeros((degen,nirrep,nao))
for op_id, op in enumerate(param.OPERATOR_TABLE[gpname]):
for n, m in enumerate(range(-l, l+1)):
idx = ao_loc[op_id] + n
if tot_parity_odd(op, l, m):
cbase[n,:,idx] -= chartab[:,op_id]
else:
cbase[n,:,idx] += chartab[:,op_id]
norms = numpy.sqrt(numpy.einsum('mij,mij->mi', cbase, cbase))
for i in range(mol.bas_nctr(ib)):
for n, ir in numpy.argwhere(norms > 1e-12):
c = numpy.zeros(nao)
c[ip:] = cbase[n,ir,:nao-ip] / norms[n,ir]
sodic[ir].append(c)
ip += degen
l_idx = ao_l_dict(mol)
Ds = _momentum_rotation_matrices(mol, coordinates)
so = []
irrep_ids = []
for ir, c in enumerate(sodic):
if len(c) > 0:
irrep_ids.append(ir)
c_ir = numpy.vstack(c).T
nso = c_ir.shape[1]
for l, idx in l_idx.items():
c = c_ir[idx].reshape(-1,Ds[l].shape[1],nso)
c_ir[idx] = numpy.einsum('nm,smp->snp', Ds[l], c).reshape(-1,nso)
so.append(c_ir)
return so, irrep_ids
def ao_l_dict(mol):
ao_loc = mol.ao_loc_nr()
l_idx = {}
ANG_OF = 1
for l in range(mol._bas[:,ANG_OF].max()+1):
idx = [numpy.arange(ao_loc[ib], ao_loc[ib+1])
for ib in numpy.where(mol._bas[:,ANG_OF] == l)[0]]
if idx:
l_idx[l] = numpy.hstack(idx)
return l_idx
def _momentum_rotation_matrices(mol, axes):
'''Cache the rotation matrices for each angular momentum'''
alpha, beta, gamma = get_euler_angles(numpy.eye(3), axes)
ANG_OF = 1
l_max = mol._bas[:,ANG_OF].max()
if not mol.cart:
return [Dmatrix(l, alpha, beta, gamma, reorder_p=True)
for l in range(l_max+1)]
pp = Dmatrix(1, alpha, beta, gamma, reorder_p=True)
Ds = [numpy.ones((1,1))]
for l in range(1, l_max+1):
# All possible x,y,z combinations
cidx = numpy.sort(lib.cartesian_prod([(0, 1, 2)] * l), axis=1)
addr = 0
affine = numpy.ones((1,1))
for i in range(l):
nd = affine.shape[0] * 3
affine = numpy.einsum('ik,jl->ijkl', affine, pp).reshape(nd, nd)
addr = addr * 3 + cidx[:,i]
uniq_addr, rev_addr = numpy.unique(addr, return_inverse=True)
ncart = (l + 1) * (l + 2) // 2
assert ncart == uniq_addr.size
trans = numpy.zeros((ncart,ncart))
for i, k in enumerate(rev_addr):
trans[k] += affine[i,uniq_addr]
Ds.append(trans)
return Ds
[docs]
def dump_symm_adapted_basis(mol, so):
raise PointGroupSymmetryError('TODO')
[docs]
def symmetrize_matrix(mat, so):
return [reduce(numpy.dot, (c.conj().T,mat,c)) for c in so]
def _basis_offset_for_atoms(atoms, basis_tab):
basoff = [0]
n = 0
for at in atoms:
symb = _symbol(at[0])
if symb in basis_tab:
bas0 = basis_tab[symb]
else:
bas0 = basis_tab[_rm_digit(symb)]
for b in bas0:
angl = b[0]
n += _num_contract(b) * (angl*2+1)
basoff.append(n)
return n, basoff
def _num_contract(basis):
if isinstance(basis[1], int):
# This branch should never be reached if basis_tab is formatted by
# function mole.format_basis
nctr = len(basis[2]) - 1
else:
nctr = len(basis[1]) - 1
return nctr
###############################
# SO3 (real spherical harmonics)
# Irreps ID maps
# SO3 -> Dooh
# s 0 -> A1g 0
# pz 105 -> A1u 5
# py 106 -> E1uy 6
# px 107 -> E1ux 7
# dz2 200 -> A1g 0
# dyz 203 -> E1gy 3
# dxz 202 -> E1gx 2
# dxy 211 -> E2gy 11
# dx2y2 210 -> E2gx 10
# f0 305 -> A1u 5
# f-1 306 -> E1uy 6
# f+1 307 -> E1ux 7
# f-2 314 -> E2uy 14
# f+2 315 -> E2ux 15
# f-3 316 -> E3uy 16
# f+3 317 -> E3ux 17
# g0 400 -> A1g 0
# g-1 403 -> E1gy 3
# g+1 402 -> E1gx 2
# g-2 411 -> E2gy 11
# g+2 410 -> E2gx 10
# g-3 413 -> E3gy 13
# g+3 412 -> E3gx 12
# g-4 421 -> E4gy 21
# g+4 420 -> E4gx 20
_SO3_SYMB2ID = {
's+0' : 0,
'p-1': 106,
'p+0': 105,
'p+1': 107,
'd-2': 211,
'd-1': 203,
'd+0': 200,
'd+1': 202,
'd+2': 210,
'f-3': 316,
'f-2': 314,
'f-1': 306,
'f+0': 305,
'f+1': 307,
'f+2': 315,
'f+3': 317,
'g-4': 421,
'g-3': 413,
'g-2': 411,
'g-1': 403,
'g+0': 400,
'g+1': 402,
'g+2': 410,
'g+3': 412,
'g+4': 420,
'h-5': 526,
'h-4': 524,
'h-3': 516,
'h-2': 514,
'h-1': 506,
'h+0': 505,
'h+1': 507,
'h+2': 515,
'h+3': 517,
'h+4': 525,
'h+5': 527,
'i-6': 631,
'i-5': 623,
'i-4': 621,
'i-3': 613,
'i-2': 611,
'i-1': 603,
'i+0': 600,
'i+1': 602,
'i+2': 610,
'i+3': 612,
'i+4': 620,
'i+5': 622,
'i+6': 630,
}
_SO3_ID2SYMB = {v: k for k, v in _SO3_SYMB2ID.items()}
_ANGULAR = 'spdfghiklmnortu'
[docs]
def so3_irrep_symb2id(symb):
symb = symb.lower()
if symb in _SO3_SYMB2ID:
return _SO3_SYMB2ID[symb]
else:
s = ''.join([i for i in symb if i.isalpha()])
n = int(''.join([i for i in symb if not i.isalpha()]))
e2 = abs(n) // 2
l = _ANGULAR.index(s)
if abs(n) > l:
raise KeyError(symb)
gu = 'u' if l % 2 else 'g'
xy = 'y' if n < 0 else 'x'
parity = '_odd' if n % 2 else '_even'
return l * 100 + e2 * 10 + DOOH_IRREP_ID_TABLE[parity + gu + xy]
[docs]
def so3_irrep_id2symb(irrep_id):
if irrep_id in _SO3_ID2SYMB:
return _SO3_ID2SYMB[irrep_id]
else:
l, e2 = divmod(irrep_id, 100)
e2, n = divmod(e2, 10)
if n in (0, 1, 5, 4):
rn = e2 * 2
elif n in (2, 3, 6, 7):
rn = e2 * 2 + 1
else:
raise KeyError(f'Unknown Irrep ID {irrep_id} for SO3 group')
if l <= 1 or rn > l:
raise KeyError(f'Unknown Irrep ID {irrep_id} for SO3 group')
if n in (6, 4, 3, 1):
rn = -rn
return f'{_ANGULAR[l]}{rn:+d}'
def so3_symm_adapted_basis(mol, gpname, orig=0, coordinates=None):
assert gpname == 'SO3'
assert mol.natm == 1
ao_loc = mol.ao_loc_nr(cart=False)
nao_sph = ao_loc[-1]
if mol.cart:
coeff = mol.cart2sph(normalized='sp')
else:
coeff = numpy.eye(nao_sph)
nao = coeff.shape[0]
lmax = max(mol._bas[:,gto.ANG_OF])
so = []
irrep_names = []
for l in range(lmax+1):
bas_idx = mol._bas[:,gto.ANG_OF] == l
if sum(bas_idx) == 0: # Skip any unused angular momentum channels
continue
cs = [coeff[:,p0:p1]
for p0, p1 in zip(ao_loc[:-1][bas_idx], ao_loc[1:][bas_idx])]
c_groups = numpy.hstack(cs).reshape(nao, -1, l*2+1)
if l == 1:
so.extend([c_groups[:,:,1], c_groups[:,:,2], c_groups[:,:,0]])
irrep_names.extend(['p-1', 'p+0', 'p+1'])
else:
for m in range(-l, l+1):
so.append(c_groups[:,:,l+m])
irrep_names.append('%s%+d' % (_ANGULAR[l], m))
irrep_ids = [so3_irrep_symb2id(ir) for ir in irrep_names]
return so, irrep_ids
###############################
# Linear molecule
# Irreps ID maps
# Dooh -> D2h | Coov -> C2v
# A1g 0 Ag 0 | A1 0 A1 0
# A2g 1 B1g 1 | A2 1 A2 1
# A1u 5 B1u 5 | E1x 2 B1 2
# A2u 4 Au 4 | E1y 3 B2 3
# E1gx 2 B2g 2 | E2x 10 A1 0
# E1gy 3 B3g 3 | E2y 11 A2 1
# E1ux 7 B3u 7 | E3x 12 B1 2
# E1uy 6 B2u 6 | E3y 13 B2 3
# E2gx 10 Ag 0 | E4x 20 A1 0
# E2gy 11 B1g 1 | E4y 21 A2 1
# E2ux 15 B1u 5 | E5x 22 B1 2
# E2uy 14 Au 4 | E5y 23 B2 3
# E3gx 12 B2g 2 |
# E3gy 13 B3g 3 |
# E3ux 17 B3u 7 |
# E3uy 16 B2u 6 |
# E4gx 20 Ag 0 |
# E4gy 21 B1g 1 |
# E4ux 25 B1u 5 |
# E4uy 24 Au 4 |
# E5gx 22 B2g 2 |
# E5gy 23 B3g 3 |
# E5ux 27 B3u 7 |
# E5uy 26 B2u 6 |
DOOH_IRREP_ID_TABLE = {
'A1g' : 0,
'A2g' : 1,
'A1u' : 5,
'A2u' : 4,
'E1gx': 2,
'E1gy': 3,
'E1ux': 7,
'E1uy': 6,
'_evengx': 0,
'_evengy': 1,
'_evenux': 5,
'_evenuy': 4,
'_oddgx': 2,
'_oddgy': 3,
'_oddux': 7,
'_odduy': 6,
}
COOV_IRREP_ID_TABLE = {
'A1' : 0,
'A2' : 1,
'E1x': 2,
'E1y': 3,
'_evenx': 0,
'_eveny': 1,
'_oddx': 2,
'_oddy': 3,
}
[docs]
def linearmole_symm_descent(gpname, irrep_id):
'''Map irreps to D2h or C2v'''
if gpname in ('Dooh', 'Coov'):
return irrep_id % 10
else:
raise PointGroupSymmetryError('%s is not proper for linear molecule.' % gpname)
[docs]
def linearmole_irrep_symb2id(gpname, symb):
if gpname == 'Dooh':
if symb in DOOH_IRREP_ID_TABLE:
return DOOH_IRREP_ID_TABLE[symb]
else:
try:
n = int(''.join([i for i in symb if i.isdigit()]))
if n % 2:
return (n//2)*10 + DOOH_IRREP_ID_TABLE['_odd'+symb[-2:]]
else:
return (n//2)*10 + DOOH_IRREP_ID_TABLE['_even'+symb[-2:]]
except (KeyError, ValueError):
raise PointGroupSymmetryError(f'Incorrect Dooh irrep {symb}')
elif gpname == 'Coov':
if symb in COOV_IRREP_ID_TABLE:
return COOV_IRREP_ID_TABLE[symb]
else:
if 'g' in symb or 'u' in symb:
raise PointGroupSymmetryError(f'Incorrect Coov irrep {symb}')
try:
n = int(''.join([i for i in symb if i.isdigit()]))
if n % 2:
return (n//2)*10 + COOV_IRREP_ID_TABLE['_odd'+symb[-1]]
else:
return (n//2)*10 + COOV_IRREP_ID_TABLE['_even'+symb[-1]]
except (KeyError, ValueError):
raise PointGroupSymmetryError(f'Incorrect Coov irrep {symb}')
else:
raise PointGroupSymmetryError(f'Incorrect cylindrical symmetry group {gpname}')
DOOH_IRREP_SYMBS = ('A1g' , 'A2g' , 'E1gx', 'E1gy' , 'A2u', 'A1u' , 'E1uy', 'E1ux')
DOOH_IRREP_SYMBS_EXT = ('gx' , 'gy' , 'gx', 'gy' , 'uy', 'ux' , 'uy', 'ux')
COOV_IRREP_SYMBS = ('A1' , 'A2' , 'E1x', 'E1y')
[docs]
def linearmole_irrep_id2symb(gpname, irrep_id):
if gpname == 'Dooh':
if irrep_id < 10:
return DOOH_IRREP_SYMBS[irrep_id]
else:
l = abs(linearmole_irrep2momentum(irrep_id))
n = irrep_id % 10
return 'E%d%s' % (l, DOOH_IRREP_SYMBS_EXT[n])
elif gpname == 'Coov':
if irrep_id < 10:
return COOV_IRREP_SYMBS[irrep_id]
else:
l = abs(linearmole_irrep2momentum(irrep_id))
n = irrep_id % 10
if n >= 4:
raise PointGroupSymmetryError(f'Incorrect Coov irrep {irrep_id}')
if n % 2:
xy = 'y'
else:
xy = 'x'
return 'E%d%s' % (l, xy)
else:
raise PointGroupSymmetryError(f'Incorrect cylindrical symmetry group {gpname}')
def linearmole_irrep2momentum(irrep_id):
if irrep_id % 10 in (0, 1, 5, 4):
l = irrep_id // 10 * 2
else:
l = irrep_id // 10 * 2 + 1
if irrep_id % 10 in (1, 3, 4, 6): # Ey
l *= -1
return l
[docs]
def linearmole_symm_adapted_basis(mol, gpname, orig=0, coordinates=None):
assert (gpname in ('Dooh', 'Coov'))
assert (not mol.cart)
if coordinates is None:
coordinates = numpy.eye(3)
prop_atoms = mol.format_atom(mol._atom, orig, coordinates, 'Bohr')
eql_atom_ids = geom.symm_identical_atoms(gpname, prop_atoms)
aoslice = mol.aoslice_by_atom()
basoff = aoslice[:,2]
nao = mol.nao_nr()
sodic = {}
shalf = numpy.sqrt(.5)
def plus(i0, i1):
c = numpy.zeros(nao)
c[i0] = c[i1] = shalf
return c
def minus(i0, i1):
c = numpy.zeros(nao)
c[i0] = shalf
c[i1] =-shalf
return c
def identity(i0):
c = numpy.zeros(nao)
c[i0] = 1
return c
def add_so(irrep_name, c):
if irrep_name in sodic:
sodic[irrep_name].append(c)
else:
sodic[irrep_name] = [c]
if gpname == 'Dooh':
for atom_ids in eql_atom_ids:
if len(atom_ids) == 2:
at0 = atom_ids[0]
at1 = atom_ids[1]
ip = 0
b0, b1, p0, p1 = aoslice[at0]
for ib in range(b0, b1):
angl = mol.bas_angular(ib)
nc = mol.bas_nctr(ib)
degen = angl * 2 + 1
if angl == 1:
for i in range(nc):
aoff = ip + i*degen + angl
# m = 0
idx0 = basoff[at0] + aoff + 1
idx1 = basoff[at1] + aoff + 1
add_so('A1g', minus(idx0, idx1))
add_so('A1u', plus (idx0, idx1))
# m = +/- 1
idx0 = basoff[at0] + aoff - 1
idy0 = basoff[at0] + aoff
idx1 = basoff[at1] + aoff - 1
idy1 = basoff[at1] + aoff
add_so('E1ux', plus (idx0, idx1))
add_so('E1uy', plus (idy0, idy1))
add_so('E1gx', minus(idx0, idx1))
add_so('E1gy', minus(idy0, idy1))
else:
for i in range(nc):
aoff = ip + i*degen + angl
# m = 0
idx0 = basoff[at0] + aoff
idx1 = basoff[at1] + aoff
if angl % 2: # p-sigma, f-sigma
add_so('A1g', minus(idx0, idx1))
add_so('A1u', plus (idx0, idx1))
else: # s-sigma, d-sigma
add_so('A1g', plus (idx0, idx1))
add_so('A1u', minus(idx0, idx1))
# +/-m
for m in range(1,angl+1):
idx0 = basoff[at0] + aoff + m
idy0 = basoff[at0] + aoff - m
idx1 = basoff[at1] + aoff + m
idy1 = basoff[at1] + aoff - m
if angl % 2: # odd parity
add_so('E%dux'%m, plus (idx0, idx1))
add_so('E%duy'%m, plus (idy0, idy1))
add_so('E%dgx'%m, minus(idx0, idx1))
add_so('E%dgy'%m, minus(idy0, idy1))
else:
add_so('E%dgy'%m, plus (idy0, idy1))
add_so('E%dgx'%m, plus (idx0, idx1))
add_so('E%duy'%m, minus(idy0, idy1))
add_so('E%dux'%m, minus(idx0, idx1))
ip += nc * degen
elif len(atom_ids) == 1:
at0 = atom_ids[0]
ip = 0
b0, b1, p0, p1 = aoslice[at0]
for ib in range(b0, b1):
angl = mol.bas_angular(ib)
nc = mol.bas_nctr(ib)
degen = angl * 2 + 1
if angl == 1:
for i in range(nc):
aoff = ip + i*degen + angl
# m = 0
idx0 = basoff[at0] + aoff + 1
add_so('A1u', identity(idx0))
# m = +/- 1
idx0 = basoff[at0] + aoff - 1
idy0 = basoff[at0] + aoff
add_so('E1uy', identity(idy0))
add_so('E1ux', identity(idx0))
else:
for i in range(nc):
aoff = ip + i*degen + angl
idx0 = basoff[at0] + aoff
# m = 0
if angl % 2:
add_so('A1u', identity(idx0))
else:
add_so('A1g', identity(idx0))
# +/-m
for m in range(1,angl+1):
idx0 = basoff[at0] + aoff + m
idy0 = basoff[at0] + aoff - m
if angl % 2: # p, f functions
add_so('E%dux'%m, identity(idx0))
add_so('E%duy'%m, identity(idy0))
else: # d, g functions
add_so('E%dgy'%m, identity(idy0))
add_so('E%dgx'%m, identity(idx0))
ip += nc * degen
elif gpname == 'Coov':
for atom_ids in eql_atom_ids:
at0 = atom_ids[0]
ip = 0
b0, b1, p0, p1 = aoslice[at0]
for ib in range(b0, b1):
angl = mol.bas_angular(ib)
nc = mol.bas_nctr(ib)
degen = angl * 2 + 1
if angl == 1:
for i in range(nc):
aoff = ip + i*degen + angl
# m = 0
idx0 = basoff[at0] + aoff + 1
add_so('A1', identity(idx0))
# m = +/- 1
idx0 = basoff[at0] + aoff - 1
idy0 = basoff[at0] + aoff
add_so('E1x', identity(idx0))
add_so('E1y', identity(idy0))
else:
for i in range(nc):
aoff = ip + i*degen + angl
idx0 = basoff[at0] + aoff
# m = 0
add_so('A1', identity(idx0))
# +/-m
for m in range(1,angl+1):
idx0 = basoff[at0] + aoff + m
idy0 = basoff[at0] + aoff - m
add_so('E%dx'%m, identity(idx0))
add_so('E%dy'%m, identity(idy0))
ip += nc * degen
irrep_ids = []
irrep_names = list(sodic.keys())
for irname in irrep_names:
irrep_ids.append(linearmole_irrep_symb2id(gpname, irname))
irrep_idx = numpy.argsort(irrep_ids)
irrep_ids = [irrep_ids[i] for i in irrep_idx]
ao_loc = mol.ao_loc_nr()
l_idx = {}
ANG_OF = 1
for l in range(mol._bas[:,ANG_OF].max()+1):
idx = [numpy.arange(ao_loc[ib], ao_loc[ib+1])
for ib in numpy.where(mol._bas[:,ANG_OF] == l)[0]]
if idx:
l_idx[l] = numpy.hstack(idx)
Ds = _momentum_rotation_matrices(mol, coordinates)
so = []
for i in irrep_idx:
c_ir = numpy.vstack(sodic[irrep_names[i]]).T
nso = c_ir.shape[1]
for l, idx in l_idx.items():
c = c_ir[idx].reshape(-1,Ds[l].shape[1],nso)
c_ir[idx] = numpy.einsum('nm,smp->snp', Ds[l], c).reshape(-1,nso)
so.append(c_ir)
return so, irrep_ids
if __name__ == "__main__":
h2o = gto.Mole()
h2o.verbose = 0
h2o.output = None
h2o.atom = [['O' , (1. , 0. , 0. ,)],
[1 , (0. , -.757 , 0.587,)],
[1 , (0. , 0.757 , 0.587,)] ]
h2o.basis = {'H': 'cc-pvdz',
'O': 'cc-pvdz',}
h2o.build()
gpname, origin, axes = geom.detect_symm(h2o._atom)
atoms = gto.format_atom(h2o._atom, origin, axes)
h2o.build(False, False, atom=atoms)
print(gpname)
eql_atoms = geom.symm_identical_atoms(gpname, atoms)
print(symm_adapted_basis(h2o, gpname, eql_atoms)[1])
mol = gto.M(
atom = [['H', (0,0,0)], ['H', (0,0,-1)], ['H', (0,0,1)]],
basis = 'ccpvtz', charge=1)
gpname, orig, axes = geom.detect_symm(mol._atom)
atoms = gto.format_atom(mol._atom, orig, axes)
mol.build(False, False, atom=atoms)
print(gpname)
eql_atoms = geom.symm_identical_atoms(gpname, atoms)
print(symm_adapted_basis(mol, gpname, eql_atoms)[1])
mol = gto.M(
atom = [['H', (0,0,0)], ['H', (0,0,-1)], ['He', (0,0,1)]],
basis = 'ccpvtz')
gpname, orig, axes = geom.detect_symm(mol._atom)
atoms = gto.format_atom(mol._atom, orig, axes)
mol.build(False, False, atom=atoms)
print(gpname)
eql_atoms = geom.symm_identical_atoms(gpname, atoms)
print(symm_adapted_basis(mol, gpname, eql_atoms)[1])
