#!/usr/bin/env python
# Copyright 2014-2018 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.

import copy
import unittest
import numpy
import numpy as np
from functools import reduce

from pyscf import lib
from pyscf import gto
from pyscf import scf
from pyscf import ao2mo
from pyscf.cc import rccsd
from pyscf.cc import addons
from pyscf.cc import rccsd_lambda
from pyscf.cc import ccsd_rdm
from pyscf.cc import gccsd, gccsd_lambda

mol = gto.Mole()
mol.atom = [
    [8 , (0. , 0.     , 0.)],
    [1 , (0. , -0.757 , 0.587)],
    [1 , (0. , 0.757  , 0.587)]]
mol.basis = '631g'
mol.verbose = 5
mol.output = '/dev/null'
mol.build()
mf = scf.RHF(mol).run()
mycc = rccsd.RCCSD(mf)

def tearDownModule():
    global mol, mf, mycc
    mol.stdout.close()
    del mol, mf, mycc

class KnownValues(unittest.TestCase):
    def test_update_lambda_real(self):
        mycc = rccsd.RCCSD(mf)
        np.random.seed(12)
        nocc = 5
        nmo = 12
        nvir = nmo - nocc
        eri0 = np.random.random((nmo,nmo,nmo,nmo))
        eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
        fock0 = np.random.random((nmo,nmo))
        fock0 = fock0 + fock0.T + np.diag(range(nmo))*2
        t1 = np.random.random((nocc,nvir))
        t2 = np.random.random((nocc,nocc,nvir,nvir))
        t2 = t2 + t2.transpose(1,0,3,2)
        l1 = np.random.random((nocc,nvir))
        l2 = np.random.random((nocc,nocc,nvir,nvir))
        l2 = l2 + l2.transpose(1,0,3,2)

        eris = rccsd._ChemistsERIs(mol)
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        idx = np.tril_indices(nvir)
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = fock0

        imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
        l1new, l2new = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
        self.assertAlmostEqual(lib.finger(l1new), -6699.5335665027187, 9)
        self.assertAlmostEqual(lib.finger(l2new), -514.7001243502192 , 9)
        self.assertAlmostEqual(abs(l2new-l2new.transpose(1,0,3,2)).max(), 0, 12)

        mycc.max_memory = 0
        imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
        l1new, l2new = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
        self.assertAlmostEqual(lib.finger(l1new), -6699.5335665027187, 9)
        self.assertAlmostEqual(lib.finger(l2new), -514.7001243502192 , 9)
        self.assertAlmostEqual(abs(l2new-l2new.transpose(1,0,3,2)).max(), 0, 12)

    def test_update_lambda_complex(self):
        mo_coeff = mf.mo_coeff + np.sin(mf.mo_coeff) * .01j
        nao = mo_coeff.shape[0]
        eri = ao2mo.restore(1, mf._eri, nao)
        eri0 = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_coeff.conj(), mo_coeff,
                          mo_coeff.conj(), mo_coeff)

        nocc, nvir = 5, nao-5
        eris = rccsd._ChemistsERIs(mol)
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = np.diag(mf.mo_energy)

        np.random.seed(1)
        t1 = np.random.random((nocc,nvir)) + np.random.random((nocc,nvir))*.1j - .5
        t2 = np.random.random((nocc,nocc,nvir,nvir)) - .5
        t2 = t2 + np.sin(t2) * .1j
        t2 = t2 + t2.transpose(1,0,3,2)

        l1 = np.random.random((nocc,nvir)) + np.random.random((nocc,nvir))*.1j - .5
        l2 = np.random.random((nocc,nocc,nvir,nvir)) - .5
        l2 = l2 + np.sin(l2) * .1j
        l2 = l2 + l2.transpose(1,0,3,2)
        mycc = rccsd.RCCSD(mf)
        imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
        l1new_ref, l2new_ref = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)

        orbspin = np.zeros(nao*2, dtype=int)
        orbspin[1::2] = 1
        eri1 = np.zeros([nao*2]*4, dtype=np.complex128)
        eri1[fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,0::2] = \
        eri1[fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,1::2] = \
        eri1[fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fdf8:f53e:61e4::18,0::2] = \
        eri1[fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,1::2] = eri0
        eri1 = eri1.transpose(0,2,1,3) - eri1.transpose(0,2,3,1)
        erig = gccsd._PhysicistsERIs(mol)
        nocc *= 2
        nvir *= 2
        erig.oooo = eri1[:nocc,:nocc,:nocc,:nocc].copy()
        erig.ooov = eri1[:nocc,:nocc,:nocc,nocc:].copy()
        erig.ovov = eri1[:nocc,nocc:,:nocc,nocc:].copy()
        erig.ovvo = eri1[:nocc,nocc:,nocc:,:nocc].copy()
        erig.oovv = eri1[:nocc,:nocc,nocc:,nocc:].copy()
        erig.ovvv = eri1[:nocc,nocc:,nocc:,nocc:].copy()
        erig.vvvv = eri1[nocc:,nocc:,nocc:,nocc:].copy()
        mo_e = np.array([mf.mo_energy]*2)
        erig.fock = np.diag(mo_e.T.ravel())
        erig.mo_energy = erig.fock.diagonal()

        myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
        t1, t2 = myccg.amplitudes_from_ccsd(t1, t2)
        l1, l2 = myccg.amplitudes_from_ccsd(l1, l2)
        imds = gccsd_lambda.make_intermediates(myccg, t1, t2, erig)
        l1new, l2new = gccsd_lambda.update_lambda(myccg, t1, t2, l1, l2, erig, imds)
        self.assertAlmostEqual(float(abs(l1new[0::2,0::2]-l1new_ref).max()), 0, 9)
        l2aa = l2new[fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,0::2]
        l2ab = l2new[fdf8:f53e:61e4::18,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fdf8:f53e:61e4::18,1::2]
        self.assertAlmostEqual(float(abs(l2ab-l2new_ref).max()), 0, 9)
        self.assertAlmostEqual(float(abs(l2ab-l2ab.transpose(1,0,2,3) - l2aa).max()), 0, 9)

    def test_rdm(self):
        mycc = rccsd.RCCSD(mf)
        mycc.frozen = 1
        mycc.kernel()
        dm1 = mycc.make_rdm1()
        dm2 = mycc.make_rdm2()
        h1 = reduce(numpy.dot, (mf.mo_coeff.T, mf.get_hcore(), mf.mo_coeff))
        nmo = mf.mo_coeff.shape[1]
        eri = ao2mo.restore(1, ao2mo.kernel(mf._eri, mf.mo_coeff), nmo)
        e1 = numpy.einsum('ij,ji', h1, dm1)
        e1+= numpy.einsum('ijkl,ijkl', eri, dm2) * .5
        e1+= mol.energy_nuc()
        self.assertAlmostEqual(e1, mycc.e_tot, 7)

        d1 = ccsd_rdm._gamma1_intermediates(mycc, mycc.t1, mycc.t2, mycc.l1, mycc.l2)
        mycc1 = copy.copy(mycc)
        mycc1.max_memory = 0
        d2 = ccsd_rdm._gamma2_intermediates(mycc1, mycc.t1, mycc.t2, mycc.l1, mycc.l2, True)
        dm2 = ccsd_rdm._make_rdm2(mycc, d1, d2, with_dm1=True, with_frozen=True)
        e1 = numpy.einsum('ij,ji', h1, dm1)
        e1+= numpy.einsum('ijkl,ijkl', eri, dm2) * .5
        e1+= mol.energy_nuc()
        self.assertAlmostEqual(e1, mycc.e_tot, 7)

    def test_rdm_trace(self):
        mycc = rccsd.RCCSD(mf)
        numpy.random.seed(2)
        nocc = 5
        nmo = 12
        nvir = nmo - nocc
        eri0 = numpy.random.random((nmo,nmo,nmo,nmo))
        eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
        fock0 = numpy.random.random((nmo,nmo))
        fock0 = fock0 + fock0.T + numpy.diag(range(nmo))*2
        t1 = numpy.random.random((nocc,nvir))
        t2 = numpy.random.random((nocc,nocc,nvir,nvir))
        t2 = t2 + t2.transpose(1,0,3,2)
        l1 = numpy.random.random((nocc,nvir))
        l2 = numpy.random.random((nocc,nocc,nvir,nvir))
        l2 = l2 + l2.transpose(1,0,3,2)
        h1 = fock0 - (numpy.einsum('kkpq->pq', eri0[:nocc,:nocc])*2
                    - numpy.einsum('pkkq->pq', eri0[:,:nocc,:nocc]))

        eris = lambda:None
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ooov = eri0[:nocc,:nocc,:nocc,nocc:].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = fock0

        doo, dov, dvo, dvv = ccsd_rdm._gamma1_intermediates(mycc, t1, t2, l1, l2)
        self.assertAlmostEqual((numpy.einsum('ij,ij', doo, fock0[:nocc,:nocc]))*2, -20166.329861034799, 8)
        self.assertAlmostEqual((numpy.einsum('ab,ab', dvv, fock0[nocc:,nocc:]))*2,  58078.964019246778, 8)
        self.assertAlmostEqual((numpy.einsum('ai,ia', dvo, fock0[:nocc,nocc:]))*2, -74994.356886784764, 8)
        self.assertAlmostEqual((numpy.einsum('ia,ai', dov, fock0[nocc:,:nocc]))*2,  34.010188025702391, 9)

        fdm2 = lib.H5TmpFile()
        dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
                ccsd_rdm._gamma2_outcore(mycc, t1, t2, l1, l2, fdm2, True)
        self.assertAlmostEqual(lib.finger(numpy.array(dovov)), -14384.907042073517, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dvvvv)), -25.374007033024839, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(doooo)),  60.114594698129963, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(doovv)), -79.176348067958401, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dovvo)),   9.864134457251815, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dovvv)), -421.90333700061342, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dooov)), -592.66863759586136, 9)
        fdm2 = None

        dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
                ccsd_rdm._gamma2_intermediates(mycc, t1, t2, l1, l2)
        self.assertAlmostEqual(lib.finger(numpy.array(dovov)), -14384.907042073517, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dvvvv)),  45.872344902116758, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(doooo)),  60.114594698129963, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(doovv)), -79.176348067958401, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dovvo)),   9.864134457251815, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dovvv)), -421.90333700061342, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dooov)), -592.66863759586136, 9)

        self.assertAlmostEqual(numpy.einsum('kilj,kilj', doooo, eris.oooo)*2, 15939.9007625418, 7)
        self.assertAlmostEqual(numpy.einsum('acbd,acbd', dvvvv, eris.vvvv)*2, 37581.823919588 , 7)
        self.assertAlmostEqual(numpy.einsum('jkia,jkia', dooov, eris.ooov)*2, 128470.009687716, 7)
        self.assertAlmostEqual(numpy.einsum('icba,icba', dovvv, eris.ovvv)*2,-166794.225195056, 7)
        self.assertAlmostEqual(numpy.einsum('iajb,iajb', dovov, eris.ovov)*2,-719279.812916893, 7)
        self.assertAlmostEqual(numpy.einsum('jbai,jbia', dovvo, eris.ovov)*2+
                               numpy.einsum('jiab,jiba', doovv, eris.oovv)*2,-53634.0012286654, 7)

        dm1 = ccsd_rdm.make_rdm1(mycc, t1, t2, l1, l2)
        dm2 = ccsd_rdm.make_rdm2(mycc, t1, t2, l1, l2)
        e2 =(numpy.einsum('ijkl,ijkl', doooo, eris.oooo)*2
            +numpy.einsum('acbd,acbd', dvvvv, eris.vvvv)*2
            +numpy.einsum('jkia,jkia', dooov, eris.ooov)*2
            +numpy.einsum('icba,icba', dovvv, eris.ovvv)*2
            +numpy.einsum('iajb,iajb', dovov, eris.ovov)*2
            +numpy.einsum('jbai,jbia', dovvo, eris.ovov)*2
            +numpy.einsum('ijab,ijab', doovv, eris.oovv)*2
            +numpy.einsum('ij,ij', doo, fock0[:nocc,:nocc])*2
            +numpy.einsum('ai,ia', dvo, fock0[:nocc,nocc:])*2
            +numpy.einsum('ia,ai', dov, fock0[nocc:,:nocc])*2
            +numpy.einsum('ab,ab', dvv, fock0[nocc:,nocc:])*2
            +fock0[:nocc].trace()*2
            -numpy.einsum('kkpq->pq', eri0[:nocc,:nocc,:nocc,:nocc]).trace()*2
            +numpy.einsum('pkkq->pq', eri0[:nocc,:nocc,:nocc,:nocc]).trace())
        self.assertAlmostEqual(e2, -794721.197459942, 8)
        self.assertAlmostEqual(numpy.einsum('pqrs,pqrs', dm2, eri0)*.5 +
                               numpy.einsum('pq,qp', dm1, h1), e2, 9)

        self.assertAlmostEqual(abs(dm2-dm2.transpose(1,0,3,2)).max(), 0, 9)
        self.assertAlmostEqual(abs(dm2-dm2.transpose(2,3,0,1)).max(), 0, 9)

        d1 = numpy.einsum('kkpq->qp', dm2) / 9
        self.assertAlmostEqual(abs(d1-dm1).max(), 0, 9)


if __name__ == "__main__":
    print("Full Tests for RCCSD lambda")
    unittest.main()

#!/usr/bin/env python
# Copyright 2014-2018 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.

import copy
import unittest
import numpy
import numpy as np
from functools import reduce

from pyscf import lib
from pyscf import gto
from pyscf import scf
from pyscf import ao2mo
from pyscf.cc import rccsd
from pyscf.cc import addons
from pyscf.cc import rccsd_lambda
from pyscf.cc import ccsd_rdm
from pyscf.cc import gccsd, gccsd_lambda

mol = gto.Mole()
mol.atom = [
    [8 , (0. , 0.     , 0.)],
    [1 , (0. , -0.757 , 0.587)],
    [1 , (0. , 0.757  , 0.587)]]
mol.basis = '631g'
mol.verbose = 5
mol.output = '/dev/null'
mol.build()
mf = scf.RHF(mol).run()
mycc = rccsd.RCCSD(mf)

def tearDownModule():
    global mol, mf, mycc
    mol.stdout.close()
    del mol, mf, mycc

class KnownValues(unittest.TestCase):
    def test_update_lambda_real(self):
        mycc = rccsd.RCCSD(mf)
        np.random.seed(12)
        nocc = 5
        nmo = 12
        nvir = nmo - nocc
        eri0 = np.random.random((nmo,nmo,nmo,nmo))
        eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
        fock0 = np.random.random((nmo,nmo))
        fock0 = fock0 + fock0.T + np.diag(range(nmo))*2
        t1 = np.random.random((nocc,nvir))
        t2 = np.random.random((nocc,nocc,nvir,nvir))
        t2 = t2 + t2.transpose(1,0,3,2)
        l1 = np.random.random((nocc,nvir))
        l2 = np.random.random((nocc,nocc,nvir,nvir))
        l2 = l2 + l2.transpose(1,0,3,2)

        eris = rccsd._ChemistsERIs(mol)
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        idx = np.tril_indices(nvir)
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = fock0

        imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
        l1new, l2new = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
        self.assertAlmostEqual(lib.finger(l1new), -6699.5335665027187, 9)
        self.assertAlmostEqual(lib.finger(l2new), -514.7001243502192 , 9)
        self.assertAlmostEqual(abs(l2new-l2new.transpose(1,0,3,2)).max(), 0, 12)

        mycc.max_memory = 0
        imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
        l1new, l2new = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
        self.assertAlmostEqual(lib.finger(l1new), -6699.5335665027187, 9)
        self.assertAlmostEqual(lib.finger(l2new), -514.7001243502192 , 9)
        self.assertAlmostEqual(abs(l2new-l2new.transpose(1,0,3,2)).max(), 0, 12)

    def test_update_lambda_complex(self):
        mo_coeff = mf.mo_coeff + np.sin(mf.mo_coeff) * .01j
        nao = mo_coeff.shape[0]
        eri = ao2mo.restore(1, mf._eri, nao)
        eri0 = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_coeff.conj(), mo_coeff,
                          mo_coeff.conj(), mo_coeff)

        nocc, nvir = 5, nao-5
        eris = rccsd._ChemistsERIs(mol)
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = np.diag(mf.mo_energy)

        np.random.seed(1)
        t1 = np.random.random((nocc,nvir)) + np.random.random((nocc,nvir))*.1j - .5
        t2 = np.random.random((nocc,nocc,nvir,nvir)) - .5
        t2 = t2 + np.sin(t2) * .1j
        t2 = t2 + t2.transpose(1,0,3,2)

        l1 = np.random.random((nocc,nvir)) + np.random.random((nocc,nvir))*.1j - .5
        l2 = np.random.random((nocc,nocc,nvir,nvir)) - .5
        l2 = l2 + np.sin(l2) * .1j
        l2 = l2 + l2.transpose(1,0,3,2)
        mycc = rccsd.RCCSD(mf)
        imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
        l1new_ref, l2new_ref = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)

        orbspin = np.zeros(nao*2, dtype=int)
        orbspin[1::2] = 1
        eri1 = np.zeros([nao*2]*4, dtype=np.complex128)
        eri1[fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,0::2] = \
        eri1[fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,1::2] = \
        eri1[fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fdf8:f53e:61e4::18,0::2] = \
        eri1[fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,1::2] = eri0
        eri1 = eri1.transpose(0,2,1,3) - eri1.transpose(0,2,3,1)
        erig = gccsd._PhysicistsERIs(mol)
        nocc *= 2
        nvir *= 2
        erig.oooo = eri1[:nocc,:nocc,:nocc,:nocc].copy()
        erig.ooov = eri1[:nocc,:nocc,:nocc,nocc:].copy()
        erig.ovov = eri1[:nocc,nocc:,:nocc,nocc:].copy()
        erig.ovvo = eri1[:nocc,nocc:,nocc:,:nocc].copy()
        erig.oovv = eri1[:nocc,:nocc,nocc:,nocc:].copy()
        erig.ovvv = eri1[:nocc,nocc:,nocc:,nocc:].copy()
        erig.vvvv = eri1[nocc:,nocc:,nocc:,nocc:].copy()
        mo_e = np.array([mf.mo_energy]*2)
        erig.fock = np.diag(mo_e.T.ravel())
        erig.mo_energy = erig.fock.diagonal()

        myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
        t1, t2 = myccg.amplitudes_from_ccsd(t1, t2)
        l1, l2 = myccg.amplitudes_from_ccsd(l1, l2)
        imds = gccsd_lambda.make_intermediates(myccg, t1, t2, erig)
        l1new, l2new = gccsd_lambda.update_lambda(myccg, t1, t2, l1, l2, erig, imds)
        self.assertAlmostEqual(float(abs(l1new[0::2,0::2]-l1new_ref).max()), 0, 9)
        l2aa = l2new[fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,fdf8:f53e:61e4::18,0::2]
        l2ab = l2new[fdf8:f53e:61e4::18,fd00:c2b6:b24b:be67:2827:688d:e6a1:6a3b,fdf8:f53e:61e4::18,1::2]
        self.assertAlmostEqual(float(abs(l2ab-l2new_ref).max()), 0, 9)
        self.assertAlmostEqual(float(abs(l2ab-l2ab.transpose(1,0,2,3) - l2aa).max()), 0, 9)

    def test_rdm(self):
        mycc = rccsd.RCCSD(mf)
        mycc.frozen = 1
        mycc.kernel()
        dm1 = mycc.make_rdm1()
        dm2 = mycc.make_rdm2()
        h1 = reduce(numpy.dot, (mf.mo_coeff.T, mf.get_hcore(), mf.mo_coeff))
        nmo = mf.mo_coeff.shape[1]
        eri = ao2mo.restore(1, ao2mo.kernel(mf._eri, mf.mo_coeff), nmo)
        e1 = numpy.einsum('ij,ji', h1, dm1)
        e1+= numpy.einsum('ijkl,ijkl', eri, dm2) * .5
        e1+= mol.energy_nuc()
        self.assertAlmostEqual(e1, mycc.e_tot, 7)

        d1 = ccsd_rdm._gamma1_intermediates(mycc, mycc.t1, mycc.t2, mycc.l1, mycc.l2)
        mycc1 = copy.copy(mycc)
        mycc1.max_memory = 0
        d2 = ccsd_rdm._gamma2_intermediates(mycc1, mycc.t1, mycc.t2, mycc.l1, mycc.l2, True)
        dm2 = ccsd_rdm._make_rdm2(mycc, d1, d2, with_dm1=True, with_frozen=True)
        e1 = numpy.einsum('ij,ji', h1, dm1)
        e1+= numpy.einsum('ijkl,ijkl', eri, dm2) * .5
        e1+= mol.energy_nuc()
        self.assertAlmostEqual(e1, mycc.e_tot, 7)

    def test_rdm_trace(self):
        mycc = rccsd.RCCSD(mf)
        numpy.random.seed(2)
        nocc = 5
        nmo = 12
        nvir = nmo - nocc
        eri0 = numpy.random.random((nmo,nmo,nmo,nmo))
        eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
        fock0 = numpy.random.random((nmo,nmo))
        fock0 = fock0 + fock0.T + numpy.diag(range(nmo))*2
        t1 = numpy.random.random((nocc,nvir))
        t2 = numpy.random.random((nocc,nocc,nvir,nvir))
        t2 = t2 + t2.transpose(1,0,3,2)
        l1 = numpy.random.random((nocc,nvir))
        l2 = numpy.random.random((nocc,nocc,nvir,nvir))
        l2 = l2 + l2.transpose(1,0,3,2)
        h1 = fock0 - (numpy.einsum('kkpq->pq', eri0[:nocc,:nocc])*2
                    - numpy.einsum('pkkq->pq', eri0[:,:nocc,:nocc]))

        eris = lambda:None
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ooov = eri0[:nocc,:nocc,:nocc,nocc:].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = fock0

        doo, dov, dvo, dvv = ccsd_rdm._gamma1_intermediates(mycc, t1, t2, l1, l2)
        self.assertAlmostEqual((numpy.einsum('ij,ij', doo, fock0[:nocc,:nocc]))*2, -20166.329861034799, 8)
        self.assertAlmostEqual((numpy.einsum('ab,ab', dvv, fock0[nocc:,nocc:]))*2,  58078.964019246778, 8)
        self.assertAlmostEqual((numpy.einsum('ai,ia', dvo, fock0[:nocc,nocc:]))*2, -74994.356886784764, 8)
        self.assertAlmostEqual((numpy.einsum('ia,ai', dov, fock0[nocc:,:nocc]))*2,  34.010188025702391, 9)

        fdm2 = lib.H5TmpFile()
        dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
                ccsd_rdm._gamma2_outcore(mycc, t1, t2, l1, l2, fdm2, True)
        self.assertAlmostEqual(lib.finger(numpy.array(dovov)), -14384.907042073517, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dvvvv)), -25.374007033024839, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(doooo)),  60.114594698129963, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(doovv)), -79.176348067958401, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dovvo)),   9.864134457251815, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dovvv)), -421.90333700061342, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dooov)), -592.66863759586136, 9)
        fdm2 = None

        dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
                ccsd_rdm._gamma2_intermediates(mycc, t1, t2, l1, l2)
        self.assertAlmostEqual(lib.finger(numpy.array(dovov)), -14384.907042073517, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dvvvv)),  45.872344902116758, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(doooo)),  60.114594698129963, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(doovv)), -79.176348067958401, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dovvo)),   9.864134457251815, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dovvv)), -421.90333700061342, 9)
        self.assertAlmostEqual(lib.finger(numpy.array(dooov)), -592.66863759586136, 9)

        self.assertAlmostEqual(numpy.einsum('kilj,kilj', doooo, eris.oooo)*2, 15939.9007625418, 7)
        self.assertAlmostEqual(numpy.einsum('acbd,acbd', dvvvv, eris.vvvv)*2, 37581.823919588 , 7)
        self.assertAlmostEqual(numpy.einsum('jkia,jkia', dooov, eris.ooov)*2, 128470.009687716, 7)
        self.assertAlmostEqual(numpy.einsum('icba,icba', dovvv, eris.ovvv)*2,-166794.225195056, 7)
        self.assertAlmostEqual(numpy.einsum('iajb,iajb', dovov, eris.ovov)*2,-719279.812916893, 7)
        self.assertAlmostEqual(numpy.einsum('jbai,jbia', dovvo, eris.ovov)*2+
                               numpy.einsum('jiab,jiba', doovv, eris.oovv)*2,-53634.0012286654, 7)

        dm1 = ccsd_rdm.make_rdm1(mycc, t1, t2, l1, l2)
        dm2 = ccsd_rdm.make_rdm2(mycc, t1, t2, l1, l2)
        e2 =(numpy.einsum('ijkl,ijkl', doooo, eris.oooo)*2
            +numpy.einsum('acbd,acbd', dvvvv, eris.vvvv)*2
            +numpy.einsum('jkia,jkia', dooov, eris.ooov)*2
            +numpy.einsum('icba,icba', dovvv, eris.ovvv)*2
            +numpy.einsum('iajb,iajb', dovov, eris.ovov)*2
            +numpy.einsum('jbai,jbia', dovvo, eris.ovov)*2
            +numpy.einsum('ijab,ijab', doovv, eris.oovv)*2
            +numpy.einsum('ij,ij', doo, fock0[:nocc,:nocc])*2
            +numpy.einsum('ai,ia', dvo, fock0[:nocc,nocc:])*2
            +numpy.einsum('ia,ai', dov, fock0[nocc:,:nocc])*2
            +numpy.einsum('ab,ab', dvv, fock0[nocc:,nocc:])*2
            +fock0[:nocc].trace()*2
            -numpy.einsum('kkpq->pq', eri0[:nocc,:nocc,:nocc,:nocc]).trace()*2
            +numpy.einsum('pkkq->pq', eri0[:nocc,:nocc,:nocc,:nocc]).trace())
        self.assertAlmostEqual(e2, -794721.197459942, 8)
        self.assertAlmostEqual(numpy.einsum('pqrs,pqrs', dm2, eri0)*.5 +
                               numpy.einsum('pq,qp', dm1, h1), e2, 9)

        self.assertAlmostEqual(abs(dm2-dm2.transpose(1,0,3,2)).max(), 0, 9)
        self.assertAlmostEqual(abs(dm2-dm2.transpose(2,3,0,1)).max(), 0, 9)

        d1 = numpy.einsum('kkpq->qp', dm2) / 9
        self.assertAlmostEqual(abs(d1-dm1).max(), 0, 9)


if __name__ == "__main__":
    print("Full Tests for RCCSD lambda")
    unittest.main()

#!/usr/bin/env python # Copyright 2014-2018 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.