#!/usr/bin/env python
# Copyright 2014-2023 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>
#
# Adapted for complex integral and general spin:
# Huanchen Zhai <hczhai.ok@gmail.com> Nov 16, 2022
#
import numpy
from pyscf import lib
from pyscf import ao2mo
from pyscf.fci import cistring
from pyscf.fci import direct_spin1
from pyscf.lib import logger
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def contract_2e(eri, fcivec, norb, nelec, opt=None):
'''Compute a^\\dagger_p a_q a^\\dagger_r a_s |CI>'''
link_index = cistring.gen_linkstr_index(range(norb), nelec)
na = cistring.num_strings(norb, nelec)
t1 = numpy.zeros((norb, norb, na), dtype=eri.dtype)
for str0, tab in enumerate(link_index):
for a, i, str1, sign in tab:
t1[a, i, str1] += sign * fcivec[str0]
t1 = numpy.einsum('bjai,aiA->bjA', eri, t1, optimize=True)
fcinew = numpy.zeros_like(fcivec)
for str0, tab in enumerate(link_index):
for a, i, str1, sign in tab:
fcinew[str1] += sign * t1[a, i, str0]
return fcinew
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def absorb_h1e(h1e, eri, norb, nelec, fac=1):
'''Modify 2e Hamiltonian to include 1e Hamiltonian contribution.'''
f1e = h1e + 0.5 * numpy.einsum('jiik->jk', eri.transpose(0, 2, 3, 1), optimize=True)
h2e = -1.0 * eri.transpose(0, 3, 2, 1)
h2e[numpy.diag_indices(norb)] += f1e * (2.0 / (nelec + 1e-100))
return h2e * fac
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def make_hdiag(h1e, eri, norb, nelec, opt=None):
occslist = cistring.gen_occslst(range(norb), nelec)
diagjk = numpy.einsum('iijj->ij', eri.copy(), optimize=True)
diagjk -= numpy.einsum('ijji->ij', eri, optimize=True)
hdiag = []
for occ in occslist:
e1 = h1e[occ, occ].sum()
e2 = diagjk[occ][:, occ].sum()
hdiag.append(e1 + e2 * 0.5)
return numpy.array(hdiag)
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def kernel(h1e, eri, norb, nelec, ecore=0, nroots=1, verbose=3):
h2e = absorb_h1e(h1e, eri, norb, nelec, 0.5)
na = cistring.num_strings(norb, nelec)
ci0 = numpy.zeros((na, ), dtype=eri.dtype)
ci0[0] = 1
hop = lambda c: contract_2e(h2e, c, norb, nelec)
hdiag = make_hdiag(h1e, eri, norb, nelec)
precond = lambda x, e, *args: x / (hdiag - e + 1e-4)
e, c = lib.davidson(hop, ci0, precond, verbose=verbose, nroots=nroots)
return e + ecore, c
# dm_pq = <|p^+ q|>
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def make_rdm1(fcivec, norb, nelec, link_index=None):
if link_index is None:
link_index = cistring.gen_linkstr_index(range(norb), nelec)
rdm1 = numpy.zeros((norb, norb), dtype=fcivec.dtype)
for str0, tab in enumerate(link_index):
for a, i, str1, sign in tab:
rdm1[a, i] += sign * numpy.dot(fcivec[str1].conj(), fcivec[str0])
return rdm1
# dm_pq,rs = <|p^+ q r^+ s|>
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def make_rdm12(fcivec, norb, nelec, link_index=None, reorder=True):
if link_index is None:
link_index = cistring.gen_linkstr_index(range(norb), nelec)
link_index = cistring.gen_linkstr_index(range(norb), nelec)
rdm1 = numpy.zeros((norb, norb), dtype=fcivec.dtype)
rdm2 = numpy.zeros((norb, norb, norb, norb), dtype=fcivec.dtype)
for str0, tab in enumerate(link_index):
t1 = numpy.zeros((norb, norb), dtype=fcivec.dtype)
for a, i, str1, sign in tab:
t1[i, a] += sign * fcivec[str1]
rdm1 += fcivec[str0].conj() * t1
# i^+ j|0> => <0|j^+ i, so swap i and j
rdm2 += numpy.einsum('ij,kl->jikl', t1.conj(), t1, optimize=True)
return reorder_rdm(rdm1, rdm2) if reorder else (rdm1, rdm2)
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def reorder_rdm(rdm1, rdm2, inplace=True):
nmo = rdm1.shape[0]
rdm2 = (rdm2 if inplace else rdm2.copy()).reshape(nmo, nmo, nmo, nmo)
rdm2[(slice(None), ) + numpy.diag_indices(nmo)] -= rdm1[:, None, :]
rdm2 = -rdm2.transpose(0, 3, 2, 1)
return rdm1, rdm2
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def kernel_dhf(fci, h1e, eri, norb, nelec, ci0=None, link_index=None,
tol=None, lindep=None, max_cycle=None, max_space=None,
nroots=None, davidson_only=None, pspace_size=None,
max_memory=None, verbose=None, ecore=0, **kwargs):
if nroots is None: nroots = fci.nroots
if davidson_only is None: davidson_only = fci.davidson_only
if pspace_size is None: pspace_size = fci.pspace_size
if max_memory is None:
max_memory = fci.max_memory - lib.current_memory()[0]
log = logger.new_logger(fci, verbose)
link_index = cistring.gen_linkstr_index(range(norb), nelec)
na = cistring.num_strings(norb, nelec)
hdiag = fci.make_hdiag(h1e, eri, norb, nelec)
nroots = min(hdiag.size, nroots)
precond = lib.make_diag_precond(hdiag, fci.level_shift)
h2e = fci.absorb_h1e(h1e, eri, norb, nelec, 0.5)
def hop(c):
return fci.contract_2e(h2e, c, norb, nelec, link_index)
if ci0 is None:
def ci0(): # lazy initialization to reduce memory footprint
x0 = []
for i in range(nroots):
x = numpy.zeros(na, dtype=eri.dtype)
x[i] = 1
x0.append(x)
return x0
elif not callable(ci0):
if len(ci0) < nroots:
for i in range(len(ci0), nroots):
x = numpy.zeros(na, dtype=eri.dtype)
x[i] = 1
ci0.append(x)
if tol is None: tol = fci.conv_tol
if lindep is None: lindep = fci.lindep
if max_cycle is None: max_cycle = fci.max_cycle
if max_space is None: max_space = fci.max_space
tol_residual = getattr(fci, 'conv_tol_residual', None)
with lib.with_omp_threads(fci.threads):
e, c = fci.eig(hop, ci0, precond, tol=tol, lindep=lindep,
max_cycle=max_cycle, max_space=max_space, nroots=nroots,
max_memory=max_memory, verbose=log, follow_state=True,
tol_residual=tol_residual, **kwargs)
if nroots > 1:
return e + ecore, [ci.view(direct_spin1.FCIvector) for ci in c]
else:
return e + ecore, c.view(direct_spin1.FCIvector)
###############################################################
# ghf/dhf-integral direct-CI driver
###############################################################
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class FCISolver(direct_spin1.FCISolver):
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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 make_hdiag(self, h1e, eri, norb, nelec):
return make_hdiag(h1e, eri, norb, nelec)
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def pspace(self, h1e, eri, norb, nelec, hdiag, np=400):
return NotImplemented
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def contract_1e(self, f1e, fcivec, norb, nelec, link_index=None, **kwargs):
return NotImplemented
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def contract_2e(self, eri, fcivec, norb, nelec, link_index=None, **kwargs):
return contract_2e(eri, fcivec, norb, nelec, link_index, **kwargs)
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def spin_square(self, fcivec, norb, nelec):
return NotImplemented
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def make_rdm1(self, fcivec, norb, nelec, link_index=None):
return make_rdm1(fcivec, norb, nelec, link_index)
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def make_rdm12(self, fcivec, norb, nelec, link_index=None, reorder=True):
return make_rdm12(fcivec, norb, nelec, link_index, reorder)
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def make_rdm2(self, fcivec, norb, nelec, link_index=None, reorder=True):
return self.make_rdm12(fcivec, norb, nelec, link_index, reorder)[1]
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def energy(self, h1e, eri, fcivec, norb, nelec, link_index=None):
h2e = self.absorb_h1e(h1e, eri, norb, nelec, 0.5)
ci1 = self.contract_2e(h2e, fcivec, norb, nelec, link_index)
return numpy.dot(fcivec.conj(), ci1)
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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):
self.norb = norb
self.nelec = nelec
self.eci, self.ci = \
kernel_dhf(self, h1e, eri, norb, nelec, ci0, None,
tol, lindep, max_cycle, max_space, nroots,
davidson_only, pspace_size, ecore=ecore, **kwargs)
return self.eci, self.ci
FCI = FCISolver
if __name__ == '__main__':
from functools import reduce
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.verbose = 0
mol.output = None
mol.atom = [
['H', ( 1.,-1. , 0. )],
['H', ( 0.,-1. ,-1. )],
['H', ( 1.,-0.5 ,-1. )],
['H', ( 0.,-0. ,-1. )],
['H', ( 1.,-0.5 , 0. )],
['H', ( 0., 1. , 1. )],
]
mol.basis = 'sto-3g'
mol.build()
m = scf.GHF(mol).run(conv_tol=1e-14)
norb = m.mo_coeff.shape[1]
h1e = reduce(numpy.dot, (m.mo_coeff.conj().T, m.get_hcore(), m.mo_coeff))
mo_a, mo_b = m.mo_coeff[:mol.nao], m.mo_coeff[mol.nao:]
eri = ao2mo.restore(4, ao2mo.general(m._eri, (mo_a, mo_a, mo_b, mo_b)), norb)
eri = eri + eri.transpose(1, 0)
eri += ao2mo.restore(4, ao2mo.full(m._eri, mo_a), norb)
eri += ao2mo.restore(4, ao2mo.full(m._eri, mo_b), norb)
eri = ao2mo.restore(1, eri, norb)
nelec = mol.nelectron - 2
e1 = kernel(h1e, eri, norb, nelec)[0]
print(e1, e1 - -7.9766331504361414)
