#!/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>
#
'''
Different FCI solvers are implemented to support different type of symmetry.
Symmetry
File Point group Spin singlet Real hermitian* Alpha/beta degeneracy
direct_spin0_symm Yes Yes Yes Yes
direct_spin1_symm Yes No Yes Yes
direct_spin0 No Yes Yes Yes
direct_spin1 No No Yes Yes
direct_uhf No No Yes No
direct_nosym No No No** Yes
* Real hermitian Hamiltonian implies (ij|kl) = (ji|kl) = (ij|lk) = (ji|lk)
** Hamiltonian is real but not hermitian, (ij|kl) != (ji|kl) ...
'''
import warnings
import ctypes
import numpy
import scipy.linalg
from pyscf import lib
from pyscf import ao2mo
from pyscf.fci import cistring
from pyscf.fci import direct_spin1
libfci = direct_spin1.libfci
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def contract_1e(h1e, fcivec, norb, nelec, link_index=None):
h1e = numpy.asarray(h1e, order='C')
fcivec = numpy.asarray(fcivec, order='C')
link_indexa, link_indexb = _unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
nb, nlinkb = link_indexb.shape[:2]
assert (fcivec.size == na*nb)
ci1 = numpy.zeros_like(fcivec)
libfci.FCIcontract_a_1e_nosym(h1e.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p))
libfci.FCIcontract_b_1e_nosym(h1e.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p))
return ci1.view(direct_spin1.FCIvector)
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def contract_2e(eri, fcivec, norb, nelec, link_index=None):
r'''Contract the 2-electron Hamiltonian with a FCI vector to get a new FCI
vector.
Note the input arg eri is NOT the 2e hamiltonian matrix, the 2e hamiltonian is
.. math::
h2e &= eri_{pq,rs} p^+ q r^+ s \\
&= (pq|rs) p^+ r^+ s q - (pq|rs) \delta_{qr} p^+ s
So eri is defined as
.. math::
eri_{pq,rs} = (pq|rs) - (1/Nelec) \sum_q (pq|qs)
to restore the symmetry between pq and rs,
.. math::
eri_{pq,rs} = (pq|rs) - (.5/Nelec) [\sum_q (pq|qs) + \sum_p (pq|rp)]
See also :func:`direct_nosym.absorb_h1e`
'''
fcivec = numpy.asarray(fcivec, order='C')
link_indexa, link_indexb = _unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
nb, nlinkb = link_indexb.shape[:2]
assert (fcivec.size == na*nb)
ci1 = numpy.empty_like(fcivec)
libfci.FCIcontract_2es1(eri.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p))
return ci1.view(direct_spin1.FCIvector)
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def absorb_h1e(h1e, eri, norb, nelec, fac=1):
'''Modify 2e Hamiltonian to include 1e Hamiltonian contribution.
'''
if not isinstance(nelec, (int, numpy.number)):
nelec = sum(nelec)
h2e = ao2mo.restore(1, eri.copy(), norb).astype(h1e.dtype, copy=False)
f1e = h1e - numpy.einsum('jiik->jk', h2e) * .5
f1e = f1e * (1./(nelec+1e-100))
for k in range(norb):
h2e[k,k,:,:] += f1e
h2e[:,:,k,k] += f1e
return h2e * fac
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def energy(h1e, eri, fcivec, norb, nelec, link_index=None):
'''Compute the FCI electronic energy for given Hamiltonian and FCI vector.
'''
h2e = absorb_h1e(h1e, eri, norb, nelec, .5)
ci1 = contract_2e(h2e, fcivec, norb, nelec, link_index)
return numpy.dot(fcivec.reshape(-1), ci1.reshape(-1))
make_hdiag = direct_spin1.make_hdiag
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class FCISolver(direct_spin1.FCISolver):
def __init__(self, *args, **kwargs):
direct_spin1.FCISolver.__init__(self, *args, **kwargs)
# pspace constructor only supports Hermitian Hamiltonian
self.davidson_only = True
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def contract_1e(self, h1e, fcivec, norb, nelec, link_index=None):
return contract_1e(h1e, fcivec, norb, nelec, link_index)
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def contract_2e(self, eri, fcivec, norb, nelec, link_index=None):
return contract_2e(eri, fcivec, norb, nelec, link_index)
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def absorb_h1e(self, h1e, eri, norb, nelec, fac=1):
return absorb_h1e(h1e, eri, norb, nelec, fac)
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def kernel(self, h1e, eri, norb, nelec, ci0=None,
tol=None, lindep=None, max_cycle=None, max_space=None,
nroots=None, davidson_only=None, pspace_size=None,
orbsym=None, wfnsym=None, ecore=0, **kwargs):
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec//2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index(range(norb), nelecb)
e, c = direct_spin1.kernel_ms1(self, h1e, eri, norb, nelec, ci0,
(link_indexa,link_indexb),
tol, lindep, max_cycle, max_space, nroots,
davidson_only, pspace_size, ecore=ecore,
**kwargs)
self.eci, self.ci = e, c
return e, c
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def eig(self, op, x0=None, precond=None, **kwargs):
if isinstance(op, numpy.ndarray):
self.converged = True
return scipy.linalg.eigh(op)
# TODO: check the hermitian of Hamiltonian then determine whether to
# call the non-hermitian diagonlization solver davidson_nosym1
warnings.warn('direct_nosym.kernel is not able to diagonalize '
'non-Hermitian Hamiltonian. If h1e and h2e is not '
'hermtian, calling symmetric diagonlization in eig '
'can lead to wrong results.')
self.converged, e, ci = \
lib.davidson1(lambda xs: [op(x) for x in xs],
x0, precond, lessio=self.lessio, **kwargs)
if kwargs.get('nroots', 1) == 1:
self.converged = self.converged[0]
e = e[0]
ci = ci[0]
return e, ci
FCI = FCISolver
def _unpack(norb, nelec, link_index):
if link_index is None:
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec//2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index(range(norb), nelecb)
return link_indexa, link_indexb
else:
return link_index
if __name__ == '__main__':
from functools import reduce
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.verbose = 0
mol.output = None#"out_h2o"
mol.atom = [
['H', ( 1.,-1. , 0. )],
['H', ( 0.,-1. ,-1. )],
['H', ( 1.,-0.5 ,-1. )],
#['H', ( 0.,-0.5 ,-1. )],
#['H', ( 0.,-0.5 ,-0. )],
['H', ( 0.,-0. ,-1. )],
['H', ( 1.,-0.5 , 0. )],
['H', ( 0., 1. , 1. )],
]
mol.basis = {'H': 'sto-3g'}
mol.build()
m = scf.RHF(mol)
ehf = m.scf()
cis = FCISolver(mol)
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron - 2
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.incore.general(m._eri, (m.mo_coeff,)*4, compact=False)
eri = eri.reshape(norb,norb,norb,norb)
nea = nelec//2 + 1
neb = nelec//2 - 1
nelec = (nea, neb)
e1 = cis.kernel(h1e, eri, norb, nelec)[0]
print(e1, e1 - -7.7466756526056004)