Source code for pyscf.cc.addons

#!/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
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import numpy
from pyscf import lib

[docs]def spatial2spin(tx, orbspin=None): '''Convert T1/T2 of spatial orbital representation to T1/T2 of spin-orbital representation ''' if isinstance(tx, numpy.ndarray) and tx.ndim == 2: # RCCSD t1 amplitudes return spatial2spin((tx,tx), orbspin) elif isinstance(tx, numpy.ndarray) and tx.ndim == 4: # RCCSD t2 amplitudes t2aa = tx - tx.transpose(0,1,3,2) return spatial2spin((t2aa,tx,t2aa), orbspin) elif len(tx) == 2: # t1 t1a, t1b = tx nocc_a, nvir_a = t1a.shape nocc_b, nvir_b = t1b.shape else: t2aa, t2ab, t2bb = tx nocc_a, nocc_b, nvir_a, nvir_b = t2ab.shape if orbspin is None: orbspin = numpy.zeros((nocc_a+nvir_a)*2, dtype=int) orbspin[1::2] = 1 nocc = nocc_a + nocc_b nvir = nvir_a + nvir_b idxoa = numpy.where(orbspin[:nocc] == 0)[0] idxob = numpy.where(orbspin[:nocc] == 1)[0] idxva = numpy.where(orbspin[nocc:] == 0)[0] idxvb = numpy.where(orbspin[nocc:] == 1)[0] if len(tx) == 2: # t1 t1 = numpy.zeros((nocc,nvir), dtype=t1a.dtype) lib.takebak_2d(t1, t1a, idxoa, idxva) lib.takebak_2d(t1, t1b, idxob, idxvb) t1 = lib.tag_array(t1, orbspin=orbspin) return t1 else: t2 = numpy.zeros((nocc**2,nvir**2), dtype=t2aa.dtype) idxoaa = idxoa[:,None] * nocc + idxoa idxoab = idxoa[:,None] * nocc + idxob idxoba = idxob[:,None] * nocc + idxoa idxobb = idxob[:,None] * nocc + idxob idxvaa = idxva[:,None] * nvir + idxva idxvab = idxva[:,None] * nvir + idxvb idxvba = idxvb[:,None] * nvir + idxva idxvbb = idxvb[:,None] * nvir + idxvb t2aa = t2aa.reshape(nocc_a*nocc_a,nvir_a*nvir_a) t2ab = t2ab.reshape(nocc_a*nocc_b,nvir_a*nvir_b) t2bb = t2bb.reshape(nocc_b*nocc_b,nvir_b*nvir_b) lib.takebak_2d(t2, t2aa, idxoaa.ravel() , idxvaa.ravel() ) lib.takebak_2d(t2, t2bb, idxobb.ravel() , idxvbb.ravel() ) lib.takebak_2d(t2, t2ab, idxoab.ravel() , idxvab.ravel() ) lib.takebak_2d(t2, t2ab, idxoba.T.ravel(), idxvba.T.ravel()) abba = -t2ab lib.takebak_2d(t2, abba, idxoab.ravel() , idxvba.T.ravel()) lib.takebak_2d(t2, abba, idxoba.T.ravel(), idxvab.ravel() ) t2 = lib.tag_array(t2, orbspin=orbspin) return t2.reshape(nocc,nocc,nvir,nvir)
spatial2spinorb = spatial2spin def spin2spatial(tx, orbspin): if tx.ndim == 2: # t1 nocc, nvir = tx.shape else: nocc, nvir = tx.shape[1:3] idxoa = numpy.where(orbspin[:nocc] == 0)[0] idxob = numpy.where(orbspin[:nocc] == 1)[0] idxva = numpy.where(orbspin[nocc:] == 0)[0] idxvb = numpy.where(orbspin[nocc:] == 1)[0] nocc_a = len(idxoa) nocc_b = len(idxob) nvir_a = len(idxva) nvir_b = len(idxvb) if tx.ndim == 2: # t1 t1a = lib.take_2d(tx, idxoa, idxva) t1b = lib.take_2d(tx, idxob, idxvb) return t1a, t1b else: idxoaa = idxoa[:,None] * nocc + idxoa idxoab = idxoa[:,None] * nocc + idxob idxobb = idxob[:,None] * nocc + idxob idxvaa = idxva[:,None] * nvir + idxva idxvab = idxva[:,None] * nvir + idxvb idxvbb = idxvb[:,None] * nvir + idxvb t2 = tx.reshape(nocc**2,nvir**2) t2aa = lib.take_2d(t2, idxoaa.ravel(), idxvaa.ravel()) t2bb = lib.take_2d(t2, idxobb.ravel(), idxvbb.ravel()) t2ab = lib.take_2d(t2, idxoab.ravel(), idxvab.ravel()) t2aa = t2aa.reshape(nocc_a,nocc_a,nvir_a,nvir_a) t2bb = t2bb.reshape(nocc_b,nocc_b,nvir_b,nvir_b) t2ab = t2ab.reshape(nocc_a,nocc_b,nvir_a,nvir_b) return t2aa,t2ab,t2bb def convert_to_uccsd(mycc): from pyscf import scf from pyscf.cc import uccsd, gccsd if isinstance(mycc, uccsd.UCCSD): return mycc elif isinstance(mycc, gccsd.GCCSD): raise NotImplementedError mf = scf.addons.convert_to_uhf(mycc._scf) ucc = uccsd.UCCSD(mf) assert(mycc._nocc is None) assert(mycc._nmo is None) ucc.__dict__.update(mycc.__dict__) ucc._scf = mf ucc.mo_coeff = mf.mo_coeff ucc.mo_occ = mf.mo_occ if not isinstance(mycc.frozen, (int, numpy.integer)): raise NotImplementedError ucc.t1, ucc.t2 = uccsd.amplitudes_from_rccsd(mycc.t1, mycc.t2) return ucc def convert_to_gccsd(mycc): from pyscf import scf from pyscf.cc import gccsd if isinstance(mycc, gccsd.GCCSD): return mycc mf = scf.addons.convert_to_ghf(mycc._scf) gcc = gccsd.GCCSD(mf) assert(mycc._nocc is None) assert(mycc._nmo is None) gcc.__dict__.update(mycc.__dict__) gcc._scf = mf gcc.mo_coeff = mf.mo_coeff gcc.mo_occ = mf.mo_occ if isinstance(mycc.frozen, (int, numpy.integer)): gcc.frozen = mycc.frozen * 2 else: raise NotImplementedError gcc.t1 = spatial2spin(mycc.t1, mf.mo_coeff.orbspin) gcc.t2 = spatial2spin(mycc.t2, mf.mo_coeff.orbspin) return gcc