Python numpy.integer方法代碼示例

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def _add_choices(self, nchoices):
        if isinstance(nchoices, int):
            self.nchoices = nchoices
            self.choice_names = None
        elif isinstance(nchoices, list) or nchoices.__class__.__name__ == "Series" or nchoices.__class__.__name__ == "DataFrame":
            self.choice_names = np.array(nchoices).reshape(-1)
            self.nchoices = self.choice_names.shape[0]
            if np.unique(self.choice_names).shape[0] != self.choice_names.shape[0]:
                raise ValueError("Arm/choice names contain duplicates.")
        elif isinstance(nchoices, np.ndarray):
            self.choice_names = nchoices.reshape(-1)
            self.nchoices = self.choice_names.shape[0]
            if np.unique(self.choice_names).shape[0] != self.choice_names.shape[0]:
                raise ValueError("Arm/choice names contain duplicates.")
        else:
            raise ValueError("'nchoices' must be an integer or list with named arms.") 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def make_rdm12(self, fcivec, norb, nelec, link_index=None, **kwargs):
        if isinstance(nelec, (int, numpy.integer)):
            nelectrons = nelec
        else:
            nelectrons = nelec[0]+nelec[1]

        nstates = len(self.state_weights)

        # If norm != 1 then the state weights will need normalising.
        norm = sum(self.state_weights)

        two_pdm = numpy.zeros( (norb, norb, norb, norb) )

        for irdm in range(nstates):
            if self.state_weights[irdm] != 0.0:
                dm_filename = 'spinfree_TwoRDM.' + str(irdm+1)
                temp_dm = read_neci_two_pdm(self, dm_filename, norb,
                                            self.scratchDirectory)
                two_pdm += (self.state_weights[irdm]/norm)*temp_dm

        one_pdm = one_from_two_pdm(two_pdm, nelectrons)

        return one_pdm, two_pdm 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def kernel(self, h1e, eri, norb, nelec, fci_restart=None, ecore=0, **kwargs):
        if fci_restart is None:
            fci_restart = self.restart
        if isinstance(nelec, (int, numpy.integer)):
            neleca = nelec//2 + nelec%2
            nelecb = nelec - neleca
        else:
            neleca, nelecb = nelec

        write_integrals_file(h1e, eri, norb, neleca, nelecb, self, ecore)
        if self.generate_neci_input:
            write_fciqmc_config_file(self, neleca, nelecb, fci_restart)
        if self.verbose >= logger.DEBUG1:
            in_file = self.configFile
            logger.debug1(self, 'FCIQMC Input file')
            logger.debug1(self, open(in_file, 'r').read())
        execute_fciqmc(self)
        if self.verbose >= logger.DEBUG1:
            out_file = self.outputFileCurrent
            with open(out_file) as f:
                logger.debug1(self, f.read())
        rdm_energy = read_energy(self)

        return rdm_energy, None 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def make_rdm12_forSQA(self, state, norb, nelec, link_index=None, **kwargs):
        nelectrons = 0
        if isinstance(nelec, (int, numpy.integer)):
            nelectrons = nelec
        else:
            nelectrons = nelec[0] + nelec[1]

        # The 2RDMs written by "SHCIrdm::saveRDM" in DICE
        # are written as E2[i1,j2,k1,l2]
        # and stored here as E2[i1,k1,j2,l2] (for PySCF purposes)
        # This is NOT done with SQA in mind.
        twopdm = numpy.zeros((norb, norb, norb, norb))
        file2pdm = "spatialRDM.%d.%d.txt" % (state, state)
        r2RDM(twopdm, norb, os.path.join(self.scratchDirectory, file2pdm).endcode())
        twopdm = twopdm.transpose(0, 2, 1, 3)

        # (This is coherent with previous statement about indexes)
        onepdm = numpy.einsum("ijkj->ki", twopdm)
        onepdm /= nelectrons - 1
        return onepdm, twopdm 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def make_rdm1(civec, norb, nelec, link_index=None):
    if isinstance(nelec, (int, numpy.integer)):
        nelecb = nelec//2
        neleca = nelec - nelecb
    else:
        neleca, nelecb = nelec
    assert(neleca == nelecb)

    if link_index is None:
        link_index = cistring.gen_linkstr_index(range(norb), neleca)
    na = cistring.num_strings(norb, neleca)
    t1 = numpy.zeros((norb,na))
    #:for str0, tab in enumerate(link_index):
    #:    for a, i, str1, sign in tab:
    #:        if a == i:
    #:            t1[i,str1] += civec[str0]
    link1 = link_index[link_index[:,:,0] == link_index[:,:,1]].reshape(na,-1,4)
    t1[link1[:,:,1],link1[:,:,2]] = civec[:,None]

    dm1 = numpy.diag(numpy.einsum('ip,p->i', t1, civec)) * 2
    return dm1 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def kernel(self, h1e, eri, norb, nelec, ci0=None, ecore=0, **kwargs):
        if isinstance(nelec, (int, numpy.integer)):
            nelecb = nelec//2
            neleca = nelec - nelecb
        else:
            neleca, nelecb = nelec
        h2e = self.absorb_h1e(h1e, eri, norb, nelec, .5)
        h2e = ao2mo.restore(1, h2e, norb)

        hdiag = self.make_hdiag(h1e, eri, norb, nelec)
        nroots = 1
        if ci0 is None:
            ci0 = self.get_init_guess(norb, nelec, nroots, hdiag)

        def hop(c):
            return self.contract_2e(h2e, c, norb, nelec)
        precond = lambda x, e, *args: x/(hdiag-e+1e-4)
        e, c = lib.davidson(hop, ci0, precond, **kwargs)
        return e+ecore, c 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def build(self, mol=None):
        if mol is None: mol = self.mol
        if mol.symmetry:
            for irname in self.irrep_nelec:
                if irname not in self.mol.irrep_name:
                    logger.warn(self, 'No irrep %s', irname)

            fix_na, fix_nb = check_irrep_nelec(mol, self.irrep_nelec, self.nelec)[:2]
            alpha_open = beta_open = False
            for ne in self.irrep_nelec.values():
                if not isinstance(ne, (int, numpy.integer)):
                    alpha_open |= ne[0] > ne[1]
                    beta_open  |= ne[0] < ne[1]

            frozen_spin = fix_na - fix_nb
            if ((alpha_open and beta_open) or
                (0 < mol.spin < frozen_spin) or (frozen_spin < 0 < mol.spin) or
                (frozen_spin < mol.spin < 0) or (mol.spin < 0 < frozen_spin)):
                raise ValueError('Low-spin configuration was found in '
                                 'the irrep_nelec input. ROHF does not '
                                 'support low-spin configuration.')
        return hf.RHF.build(self, mol) 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def trans_rdm12(self, statebra, stateket, norb, nelec, link_index=None, **kwargs):
        nelectrons = 0
        if isinstance(nelec, (int, numpy.integer)):
            nelectrons = nelec
        else:
            nelectrons = nelec[0] + nelec[1]

        writeSHCIConfFile(self, nelec, True)
        executeSHCI(self)

        # The 2RDMs written by "SHCIrdm::saveRDM" in DICE
        # are written as E2[i1,j2,k1,l2]
        # and stored here as E2[i1,k1,j2,l2] (for PySCF purposes)
        # This is NOT done with SQA in mind.
        twopdm = numpy.zeros((norb, norb, norb, norb))
        file2pdm = "spatialRDM.%d.%d.txt" % (statebra, stateket)
        r2RDM(twopdm, norb, os.path.join(self.scratchDirectory, file2pdm).endcode())

        # (This is coherent with previous statement about indexes)
        onepdm = numpy.einsum("ikjj->ki", twopdm)
        onepdm /= nelectrons - 1
        return onepdm, twopdm 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def make_rdm1s(self, state, norb, nelec, link_index=None, **kwargs):
        # Ref: IJQC, 109, 3552 Eq (3)
        if isinstance(nelec, (int, numpy.integer)):
            nelecb = (nelec-self.spin) // 2
            neleca = nelec - nelecb
        else :
            neleca, nelecb = nelec

        # DO NOT call self.make_rdm12. Calling DMRGCI.make_rdm12 instead of
        # self.make_rdm12 because self.make_rdm12 may be modified
        # by state-average mcscf solver (see function mcscf.addons.state_average).
        # When calling make_rdm1s from state-average FCI solver,
        # DMRGCI.make_rdm12 ensures that the basic make_rdm12 method is called.
        # (Issue https://github.com/pyscf/pyscf/issues/335)
        dm1, dm2 = DMRGCI.make_rdm12(self, state, norb, nelec, link_index, **kwargs)
        dm1n = (2-(neleca+nelecb)/2.) * dm1 - numpy.einsum('pkkq->pq', dm2)
        dm1n *= 1./(neleca-nelecb+1)
        dm1a, dm1b = (dm1+dm1n)*.5, (dm1-dm1n)*.5
        return dm1a, dm1b 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def make_rdm12(self, state, norb, nelec, link_index=None, **kwargs):
        nelectrons = 0
        if isinstance(nelec, (int, numpy.integer)):
          nelectrons = nelec
        else:
          nelectrons = nelec[0]+nelec[1]

        # The 2RDMs written by "save_spatial_twopdm_text" in BLOCK and STACKBLOCK
        # are written as E2[i1,j2,k2,l1]
        # and stored here as E2[i1,l1,j2,k2] (for PySCF purposes)
        # This is NOT done with SQA in mind.
        twopdm = numpy.zeros( (norb, norb, norb, norb) )
        file2pdm = "spatial_twopdm.%d.%d.txt" %(state, state)
        with open(os.path.join(self.scratchDirectory, "node0", file2pdm), "r") as f:
            norb_read = int(f.readline().split()[0])
            assert(norb_read == norb)
            for line in f:
                linesp = line.split()
                i, k, l, j = [int(x) for x in linesp[:4]]
                twopdm[i,j,k,l] = 2.0 * float(linesp[4])

        # (This is coherent with previous statement about indexes)
        onepdm = numpy.einsum('ikjj->ki', twopdm)
        onepdm /= (nelectrons-1)
        return onepdm, twopdm 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def get_nocc(mp):
    if mp._nocc is not None:
        return mp._nocc
    elif mp.frozen is None:
        nocc = numpy.count_nonzero(mp.mo_occ > 0)
        assert(nocc > 0)
        return nocc
    elif isinstance(mp.frozen, (int, numpy.integer)):
        nocc = numpy.count_nonzero(mp.mo_occ > 0) - mp.frozen
        assert(nocc > 0)
        return nocc
    elif isinstance(mp.frozen[0], (int, numpy.integer)):
        occ_idx = mp.mo_occ > 0
        occ_idx[list(mp.frozen)] = False
        nocc = numpy.count_nonzero(occ_idx)
        assert(nocc > 0)
        return nocc
    else:
        raise NotImplementedError 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def get_frozen_mask(mp):
    '''Get boolean mask for the restricted reference orbitals.

    In the returned boolean (mask) array of frozen orbital indices, the
    element is False if it corresonds to the frozen orbital.
    '''
    moidx = numpy.ones(mp.mo_occ.size, dtype=numpy.bool)
    if mp._nmo is not None:
        moidx[mp._nmo:] = False
    elif mp.frozen is None:
        pass
    elif isinstance(mp.frozen, (int, numpy.integer)):
        moidx[:mp.frozen] = False
    elif len(mp.frozen) > 0:
        moidx[list(mp.frozen)] = False
    else:
        raise NotImplementedError
    return moidx 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def get_nocc(mp):
    frozen = mp.frozen
    if mp._nocc is not None:
        return mp._nocc
    elif frozen is None:
        nocca = numpy.count_nonzero(mp.mo_occ[0] > 0)
        noccb = numpy.count_nonzero(mp.mo_occ[1] > 0)
    elif isinstance(frozen, (int, numpy.integer)):
        nocca = numpy.count_nonzero(mp.mo_occ[0] > 0) - frozen
        noccb = numpy.count_nonzero(mp.mo_occ[1] > 0) - frozen
        #assert(nocca > 0 and noccb > 0)
    elif isinstance(frozen[0], (int, numpy.integer, list, numpy.ndarray)):
        if len(frozen) > 0 and isinstance(frozen[0], (int, numpy.integer)):
            # The same frozen orbital indices for alpha and beta orbitals
            frozen = [frozen, frozen]
        occidxa = mp.mo_occ[0] > 0
        occidxa[list(frozen[0])] = False
        occidxb = mp.mo_occ[1] > 0
        occidxb[list(frozen[1])] = False
        nocca = numpy.count_nonzero(occidxa)
        noccb = numpy.count_nonzero(occidxb)
    else:
        raise NotImplementedError
    return nocca, noccb 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def get_nmo(mp):
    frozen = mp.frozen
    if mp._nmo is not None:
        return mp._nmo
    elif frozen is None:
        nmoa = mp.mo_occ[0].size
        nmob = mp.mo_occ[1].size
    elif isinstance(frozen, (int, numpy.integer)):
        nmoa = mp.mo_occ[0].size - frozen
        nmob = mp.mo_occ[1].size - frozen
    elif isinstance(frozen[0], (int, numpy.integer, list, numpy.ndarray)):
        if isinstance(frozen[0], (int, numpy.integer)):
            frozen = (frozen, frozen)
        nmoa = len(mp.mo_occ[0]) - len(set(frozen[0]))
        nmob = len(mp.mo_occ[1]) - len(set(frozen[1]))
    else:
        raise NotImplementedError
    return nmoa, nmob 

# 需要導入模塊: import numpy [as 別名]
# 或者: from numpy import integer [as 別名]
def make_hdiag(h1e, g2e, ci_strs, norb, nelec):
    if isinstance(nelec, (int, numpy.integer)):
        nelecb = nelec//2
        neleca = nelec - nelecb
    else:
        neleca, nelecb = nelec
    strsa, strsb = ci_strs
    strsa = numpy.asarray(strsa)
    strsb = numpy.asarray(strsb)
    occslista = [[i for i in range(norb) if str0 & (1<<i)] for str0 in strsa]
    occslistb = [[i for i in range(norb) if str0 & (1<<i)] for str0 in strsb]

    g2e = ao2mo.restore(1, g2e, norb)
    diagj = numpy.einsum('iijj->ij',g2e)
    diagk = numpy.einsum('ijji->ij',g2e)
    hdiag = []
    for aocc in occslista:
        for bocc in occslistb:
            e1 = h1e[aocc,aocc].sum() + h1e[bocc,bocc].sum()
            e2 = diagj[aocc][:,aocc].sum() + diagj[aocc][:,bocc].sum() \
               + diagj[bocc][:,aocc].sum() + diagj[bocc][:,bocc].sum() \
               - diagk[aocc][:,aocc].sum() - diagk[bocc][:,bocc].sum()
            hdiag.append(e1 + e2*.5)
    return numpy.array(hdiag)