示例#1
0
def _call_vhf1(mol, dm):
    c1 = .5 / lib.param.LIGHT_SPEED
    n2c = dm.shape[0] // 2
    dmll = dm[:n2c,:n2c].copy()
    dmls = dm[:n2c,n2c:].copy()
    dmsl = dm[n2c:,:n2c].copy()
    dmss = dm[n2c:,n2c:].copy()
    vj = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vk = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vj[:,:n2c,:n2c], vk[:,:n2c,:n2c] = \
            _vhf.rdirect_mapdm('int2e_ip1_spinor', 's2kl',
                               ('lk->s1ij', 'jk->s1il'), dmll, 3,
                               mol._atm, mol._bas, mol._env)
    vj[:,n2c:,n2c:], vk[:,n2c:,n2c:] = \
            _vhf.rdirect_mapdm('int2e_ipspsp1spsp2_spinor', 's2kl',
                               ('lk->s1ij', 'jk->s1il'), dmss, 3,
                               mol._atm, mol._bas, mol._env) * c1**4
    vx = _vhf.rdirect_bindm('int2e_ipspsp1_spinor', 's2kl',
                            ('lk->s1ij', 'jk->s1il'), (dmll, dmsl), 3,
                            mol._atm, mol._bas, mol._env) * c1**2
    vj[:,n2c:,n2c:] += vx[0]
    vk[:,n2c:,:n2c] += vx[1]
    vx = _vhf.rdirect_bindm('int2e_ip1spsp2_spinor', 's2kl',
                            ('lk->s1ij', 'jk->s1il'), (dmss, dmls), 3,
                            mol._atm, mol._bas, mol._env) * c1**2
    vj[:,:n2c,:n2c] += vx[0]
    vk[:,:n2c,n2c:] += vx[1]
    return vj, vk
示例#2
0
文件: dhf_nmr.py 项目: berquist/pyscf
def _call_giao_vhf1(mol, dm):
    c1 = .5/mol.light_speed
    n2c = dm.shape[0] // 2
    dmll = dm[:n2c,:n2c].copy()
    dmls = dm[:n2c,n2c:].copy()
    dmsl = dm[n2c:,:n2c].copy()
    dmss = dm[n2c:,n2c:].copy()
    vj = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vk = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vx = _vhf.rdirect_mapdm('cint2e_g1', 'a4ij',
                            ('lk->s2ij', 'jk->s1il'), dmll, 3,
                            mol._atm, mol._bas, mol._env)
    vj[:,:n2c,:n2c] = vx[0]
    vk[:,:n2c,:n2c] = vx[1]
    vx = _vhf.rdirect_mapdm('cint2e_spgsp1spsp2', 'a4ij',
                            ('lk->s2ij', 'jk->s1il'), dmss, 3,
                            mol._atm, mol._bas, mol._env) * c1**4
    vj[:,n2c:,n2c:] = vx[0]
    vk[:,n2c:,n2c:] = vx[1]
    vx = _vhf.rdirect_bindm('cint2e_g1spsp2', 'a4ij',
                            ('lk->s2ij', 'jk->s1il'), (dmss,dmls), 3,
                            mol._atm, mol._bas, mol._env) * c1**2
    vj[:,:n2c,:n2c] += vx[0]
    vk[:,:n2c,n2c:] += vx[1]
    vx = _vhf.rdirect_bindm('cint2e_spgsp1', 'a4ij',
                            ('lk->s2ij', 'jk->s1il'), (dmll,dmsl), 3,
                            mol._atm, mol._bas, mol._env) * c1**2
    vj[:,n2c:,n2c:] += vx[0]
    vk[:,n2c:,:n2c] += vx[1]
    for i in range(3):
        vj[i] = pyscf.lib.hermi_triu(vj[i], 1)
        vk[i] = vk[i] + vk[i].T.conj()
    return vj, vk
示例#3
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def _call_giao_vhf1(mol, dm):
    c1 = .5 / mol.light_speed
    n2c = dm.shape[0] // 2
    dmll = dm[:n2c, :n2c].copy()
    dmls = dm[:n2c, n2c:].copy()
    dmsl = dm[n2c:, :n2c].copy()
    dmss = dm[n2c:, n2c:].copy()
    vj = numpy.zeros((3, n2c * 2, n2c * 2), dtype=numpy.complex)
    vk = numpy.zeros((3, n2c * 2, n2c * 2), dtype=numpy.complex)
    vx = _vhf.rdirect_mapdm('cint2e_g1', 'a4ij', ('lk->s2ij', 'jk->s1il'),
                            dmll, 3, mol._atm, mol._bas, mol._env)
    vj[:, :n2c, :n2c] = vx[0]
    vk[:, :n2c, :n2c] = vx[1]
    vx = _vhf.rdirect_mapdm('cint2e_spgsp1spsp2', 'a4ij',
                            ('lk->s2ij', 'jk->s1il'), dmss, 3, mol._atm,
                            mol._bas, mol._env) * c1**4
    vj[:, n2c:, n2c:] = vx[0]
    vk[:, n2c:, n2c:] = vx[1]
    vx = _vhf.rdirect_bindm('cint2e_g1spsp2', 'a4ij', ('lk->s2ij', 'jk->s1il'),
                            (dmss, dmls), 3, mol._atm, mol._bas,
                            mol._env) * c1**2
    vj[:, :n2c, :n2c] += vx[0]
    vk[:, :n2c, n2c:] += vx[1]
    vx = _vhf.rdirect_bindm('cint2e_spgsp1', 'a4ij', ('lk->s2ij', 'jk->s1il'),
                            (dmll, dmsl), 3, mol._atm, mol._bas,
                            mol._env) * c1**2
    vj[:, n2c:, n2c:] += vx[0]
    vk[:, n2c:, :n2c] += vx[1]
    for i in range(3):
        vj[i] = pyscf.lib.hermi_triu(vj[i], 1)
        vk[i] = vk[i] + vk[i].T.conj()
    return vj, vk
示例#4
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文件: dhf.py 项目: raybrad/pyscf
def _call_vhf1(mol, dm):
    c1 = .5/mol.light_speed
    n2c = dm.shape[0] // 2
    dmll = dm[:n2c,:n2c].copy()
    dmls = dm[:n2c,n2c:].copy()
    dmsl = dm[n2c:,:n2c].copy()
    dmss = dm[n2c:,n2c:].copy()
    vj = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vk = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vj[:,:n2c,:n2c], vk[:,:n2c,:n2c] = \
            _vhf.rdirect_mapdm('cint2e_ip1', 's2kl',
                               ('lk->s1ij', 'jk->s1il'), dmll, 3,
                               mol._atm, mol._bas, mol._env)
    vj[:,n2c:,n2c:], vk[:,n2c:,n2c:] = \
            _vhf.rdirect_mapdm('cint2e_ipspsp1spsp2', 's2kl',
                               ('lk->s1ij', 'jk->s1il'), dmss, 3,
                               mol._atm, mol._bas, mol._env) * c1**4
    vx = _vhf.rdirect_bindm('cint2e_ipspsp1', 's2kl',
                            ('lk->s1ij', 'jk->s1il'), (dmll, dmsl), 3,
                            mol._atm, mol._bas, mol._env) * c1**2
    vj[:,n2c:,n2c:] += vx[0]
    vk[:,n2c:,:n2c] += vx[1]
    vx = _vhf.rdirect_bindm('cint2e_ip1spsp2', 's2kl',
                            ('lk->s1ij', 'jk->s1il'), (dmss, dmls), 3,
                            mol._atm, mol._bas, mol._env) * c1**2
    vj[:,:n2c,:n2c] += vx[0]
    vk[:,:n2c,n2c:] += vx[1]
    return vj, vk
示例#5
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def _call_rmb_vhf1(mol, dm, key='giao'):
    c1 = .5 / mol.light_speed
    n2c = dm.shape[0] // 2
    dmll = dm[:n2c, :n2c].copy()
    dmls = dm[:n2c, n2c:].copy()
    dmsl = dm[n2c:, :n2c].copy()
    dmss = dm[n2c:, n2c:].copy()
    vj = numpy.zeros((3, n2c * 2, n2c * 2), dtype=numpy.complex)
    vk = numpy.zeros((3, n2c * 2, n2c * 2), dtype=numpy.complex)
    vx = _vhf.rdirect_mapdm('cint2e_' + key + '_sa10sp1spsp2', 's2kl',
                            ('ji->s2kl', 'lk->s1ij', 'jk->s1il', 'li->s1kj'),
                            dmss, 3, mol._atm, mol._bas, mol._env) * c1**4
    for i in range(3):
        vx[0, i] = pyscf.lib.hermi_triu(vx[0, i], 2)
    vj[:, n2c:, n2c:] = vx[0] + vx[1]
    vk[:, n2c:, n2c:] = vx[2] + vx[3]

    vx = _vhf.rdirect_bindm('cint2e_' + key + '_sa10sp1', 's2kl',
                            ('lk->s1ij', 'ji->s2kl', 'jk->s1il', 'li->s1kj'),
                            (dmll, dmss, dmsl, dmls), 3, mol._atm, mol._bas,
                            mol._env) * c1**2
    for i in range(3):
        vx[1, i] = pyscf.lib.hermi_triu(vx[1, i], 2)
    vj[:, n2c:, n2c:] += vx[0]
    vj[:, :n2c, :n2c] += vx[1]
    vk[:, n2c:, :n2c] += vx[2]
    vk[:, :n2c, n2c:] += vx[3]
    for i in range(3):
        vj[i] = vj[i] + vj[i].T.conj()
        vk[i] = vk[i] + vk[i].T.conj()
    return vj, vk
示例#6
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 def test_rdirect_mapdm(self):
     numpy.random.seed(1)
     n2c = nao * 2
     dm = numpy.random.random((n2c,n2c)) + \
          numpy.random.random((n2c,n2c)) * 1j
     eri0 = numpy.zeros((3, n2c, n2c, n2c, n2c), dtype=numpy.complex)
     c_atm = numpy.array(mol._atm, dtype=numpy.int32)
     c_bas = numpy.array(mol._bas, dtype=numpy.int32)
     c_env = numpy.array(mol._env)
     i0 = 0
     for i in range(mol.nbas):
         j0 = 0
         for j in range(mol.nbas):
             k0 = 0
             for k in range(mol.nbas):
                 l0 = 0
                 for l in range(mol.nbas):
                     buf = gto.getints_by_shell('int2e_g1_spinor',
                                                (i, j, k, l), c_atm, c_bas,
                                                c_env, 3)
                     di, dj, dk, dl = buf.shape[1:]
                     eri0[:, i0:i0 + di, j0:j0 + dj, k0:k0 + dk,
                          l0:l0 + dl] = buf
                     l0 += dl
                 k0 += dk
             j0 += dj
         i0 += di
     vk0 = numpy.einsum('nijkl,jk->nil', eri0, dm)
     vj1, vk1 = _vhf.rdirect_mapdm('int2e_g1_spinor', 'a4ij',
                                   ('lk->s2ij', 'jk->s1il'), dm, 3,
                                   mol._atm, mol._bas, mol._env)
     self.assertTrue(numpy.allclose(vk0, vk1))
示例#7
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 def test_rdirect_mapdm(self):
     numpy.random.seed(1)
     n2c = nao*2
     dm = numpy.random.random((n2c,n2c)) + \
          numpy.random.random((n2c,n2c)) * 1j
     eri0 = numpy.zeros((3,n2c,n2c,n2c,n2c),dtype=numpy.complex)
     c_atm = numpy.array(mol._atm, dtype=numpy.int32)
     c_bas = numpy.array(mol._bas, dtype=numpy.int32)
     c_env = numpy.array(mol._env)
     i0 = 0
     for i in range(mol.nbas):
         j0 = 0
         for j in range(mol.nbas):
             k0 = 0
             for k in range(mol.nbas):
                 l0 = 0
                 for l in range(mol.nbas):
                     buf = gto.getints_by_shell('cint2e_g1', (i,j,k,l),
                                                c_atm, c_bas, c_env, 3)
                     di,dj,dk,dl = buf.shape[1:]
                     eri0[:,i0:i0+di,j0:j0+dj,k0:k0+dk,l0:l0+dl] = buf
                     l0 += dl
                 k0 += dk
             j0 += dj
         i0 += di
     vk0 = numpy.einsum('nijkl,jk->nil', eri0, dm)
     vj1, vk1 = _vhf.rdirect_mapdm('cint2e_g1', 'a4ij',
                                   ('lk->s2ij', 'jk->s1il'),
                                   dm, 3, mol._atm, mol._bas, mol._env)
     self.assertTrue(numpy.allclose(vk0,vk1))
示例#8
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文件: dhf_nmr.py 项目: berquist/pyscf
def _call_rmb_vhf1(mol, dm, key='giao'):
    c1 = .5/mol.light_speed
    n2c = dm.shape[0] // 2
    dmll = dm[:n2c,:n2c].copy()
    dmls = dm[:n2c,n2c:].copy()
    dmsl = dm[n2c:,:n2c].copy()
    dmss = dm[n2c:,n2c:].copy()
    vj = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vk = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vx = _vhf.rdirect_mapdm('cint2e_'+key+'_sa10sp1spsp2', 's2kl',
                            ('ji->s2kl', 'lk->s1ij', 'jk->s1il', 'li->s1kj'),
                            dmss, 3, mol._atm, mol._bas, mol._env) * c1**4
    for i in range(3):
        vx[0,i] = pyscf.lib.hermi_triu(vx[0,i], 2)
    vj[:,n2c:,n2c:] = vx[0] + vx[1]
    vk[:,n2c:,n2c:] = vx[2] + vx[3]

    vx = _vhf.rdirect_bindm('cint2e_'+key+'_sa10sp1', 's2kl',
                            ('lk->s1ij', 'ji->s2kl', 'jk->s1il', 'li->s1kj'),
                            (dmll,dmss,dmsl,dmls), 3,
                            mol._atm, mol._bas, mol._env) * c1**2
    for i in range(3):
        vx[1,i] = pyscf.lib.hermi_triu(vx[1,i], 2)
    vj[:,n2c:,n2c:] += vx[0]
    vj[:,:n2c,:n2c] += vx[1]
    vk[:,n2c:,:n2c] += vx[2]
    vk[:,:n2c,n2c:] += vx[3]
    for i in range(3):
        vj[i] = vj[i] + vj[i].T.conj()
        vk[i] = vk[i] + vk[i].T.conj()
    return vj, vk
示例#9
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文件: test_vhf.py 项目: zzy2014/pyscf
    def test_rdirect_mapdm(self):
        numpy.random.seed(1)
        n2c = nao*2
        dm = (numpy.random.random((n2c,n2c)) +
              numpy.random.random((n2c,n2c)) * 1j)
        eri0 = mol.intor('int2e_g1_spinor', comp=3).reshape(3,n2c,n2c,n2c,n2c)
        vk0 = numpy.einsum('nijkl,jk->nil', eri0, dm)
        vj1, vk1 = _vhf.rdirect_mapdm('int2e_g1_spinor', 'a4ij',
                                      ('lk->s2ij', 'jk->s1il'),
                                      dm, 3, mol._atm, mol._bas, mol._env)
        self.assertTrue(numpy.allclose(vk0,vk1))

        vj1 = _vhf.rdirect_mapdm('int2e_g1_spinor', 's1', 'lk->s1ij',
                                 dm, 3, mol._atm, mol._bas, mol._env)
        vj0 = numpy.einsum('nijkl,lk->nij', eri0, dm)
        self.assertTrue(numpy.allclose(vj0,vj1))
示例#10
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文件: x2c.py 项目: pengdl/pyscf
def get_jk(mol, dm, hermi=1, mf_opt=None):
    n2c = dm.shape[0]
    dd = numpy.zeros((n2c * 2, ) * 2, dtype=numpy.complex)
    dd[:n2c, :n2c] = dm
    dhf._call_veff_llll(mol, dd, hermi, None)
    vj, vk = _vhf.rdirect_mapdm('cint2e', 's8', ('ji->s2kl', 'jk->s1il'), dm,
                                1, mol._atm, mol._bas, mol._env, mf_opt)
    return dhf._jk_triu_(vj, vk, hermi)
示例#11
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文件: x2c.py 项目: raybrad/pyscf
def get_jk(mol, dm, hermi=1, mf_opt=None):
    n2c = dm.shape[0]
    dd = numpy.zeros((n2c*2,)*2, dtype=numpy.complex)
    dd[:n2c,:n2c] = dm
    dhf._call_veff_llll(mol, dd, hermi, None)
    vj, vk = _vhf.rdirect_mapdm('cint2e', 's8',
                                ('ji->s2kl', 'jk->s1il'), dm, 1,
                                mol._atm, mol._bas, mol._env, mf_opt)
    return dhf._jk_triu_(vj, vk, hermi)
示例#12
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文件: dhf.py 项目: raybrad/pyscf
def _call_vhf1_llll(mol, dm):
    n2c = dm.shape[0] // 2
    dmll = dm[:n2c,:n2c].copy()
    vj = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vk = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vj[:,:n2c,:n2c], vk[:,:n2c,:n2c] = \
            _vhf.rdirect_mapdm('cint2e_ip1', 's2kl',
                               ('lk->s1ij', 'jk->s1il'), dmll, 3,
                               mol._atm, mol._bas, mol._env)
    return vj, vk
示例#13
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def _call_veff_llll(mol, dm, hermi=1, mf_opt=None):
    if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
        n2c = dm.shape[0] // 2
        dms = dm[:n2c, :n2c].copy()
    else:
        n2c = dm.shape[1] // 2
        dms = dm[:, :n2c, :n2c].copy()
    vj, vk = _vhf.rdirect_mapdm('int2e_spinor', 's8', ('ji->s2kl', 'jk->s1il'),
                                dms, 1, mol._atm, mol._bas, mol._env, mf_opt)
    return _jk_triu_(mol, vj, vk, hermi)
示例#14
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def _call_vhf1_llll(mol, dm):
    n2c = dm.shape[0] // 2
    dmll = dm[:n2c,:n2c].copy()
    vj = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vk = numpy.zeros((3,n2c*2,n2c*2), dtype=numpy.complex)
    vj[:,:n2c,:n2c], vk[:,:n2c,:n2c] = \
            _vhf.rdirect_mapdm('int2e_ip1_spinor', 's2kl',
                               ('lk->s1ij', 'jk->s1il'), dmll, 3,
                               mol._atm, mol._bas, mol._env)
    return vj, vk
示例#15
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def get_jk(mol, dm, hermi=1, mf_opt=None, with_j=True, with_k=True):
    '''J/K matrices in the j-adapted spinor basis.
    '''
    n2c = dm.shape[0]
    dd = numpy.zeros((n2c * 2, ) * 2, dtype=numpy.complex128)
    dd[:n2c, :n2c] = dm
    dhf._call_veff_llll(mol, dd, hermi, None)
    vj, vk = _vhf.rdirect_mapdm('int2e_spinor', 's8', ('ji->s2kl', 'jk->s1il'),
                                dm, 1, mol._atm, mol._bas, mol._env, mf_opt)
    return dhf._jk_triu_(vj, vk, hermi)
示例#16
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文件: x2c.py 项目: pyscf/pyscf
def get_jk(mol, dm, hermi=1, mf_opt=None, with_j=True, with_k=True, omega=None):
    '''non-relativistic J/K matrices (without SSO,SOO etc) in the j-adapted
    spinor basis.
    '''
    vj, vk = _vhf.rdirect_mapdm('int2e_spinor', 's8',
                                ('ji->s2kl', 'jk->s1il'), dm, 1,
                                mol._atm, mol._bas, mol._env, mf_opt)
    vj = vj.reshape(dm.shape)
    vk = vk.reshape(dm.shape)
    return dhf._jk_triu_(mol, vj, vk, hermi)
示例#17
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文件: dhf.py 项目: BB-Goldstein/pyscf
def _call_veff_llll(mol, dm, hermi=1, mf_opt=None):
    if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
        n2c = dm.shape[0] // 2
        dms = dm[:n2c, :n2c].copy()
    else:
        n2c = dm[0].shape[0] // 2
        dms = []
        for dmi in dm:
            dms.append(dmi[:n2c, :n2c].copy())
    vj, vk = _vhf.rdirect_mapdm("cint2e", "s8", ("ji->s2kl", "jk->s1il"), dms, 1, mol._atm, mol._bas, mol._env, mf_opt)
    return _jk_triu_(vj, vk, hermi)
示例#18
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文件: dhf.py 项目: armunoz/pyscf
def _call_veff_llll(mol, dm, hermi=1, mf_opt=None):
    if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
        n2c = dm.shape[0] // 2
        dms = dm[:n2c, :n2c].copy()
    else:
        n2c = dm[0].shape[0] // 2
        dms = []
        for dmi in dm:
            dms.append(dmi[:n2c, :n2c].copy())
    vj, vk = _vhf.rdirect_mapdm('cint2e', 's8', ('ji->s2kl', 'jk->s1il'), dms,
                                1, mol._atm, mol._bas, mol._env, mf_opt)
    return _jk_triu_(vj, vk, hermi)
示例#19
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文件: dhf.py 项目: pengdl/pyscf
def _call_veff_ssss(mol, dm, hermi=1, mf_opt=None):
    c1 = .5/mol.light_speed
    if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
        n2c = dm.shape[0] // 2
        dms = dm[n2c:,n2c:].copy()
    else:
        n2c = dm[0].shape[0] // 2
        dms = []
        for dmi in dm:
            dms.append(dmi[n2c:,n2c:].copy())
    vj, vk = _vhf.rdirect_mapdm('cint2e_spsp1spsp2', 's8',
                                ('ji->s2kl', 'jk->s1il'), dms, 1,
                                mol._atm, mol._bas, mol._env, mf_opt) * c1**4
    return _jk_triu_(vj, vk, hermi)
示例#20
0
def _call_veff_ssss(mol, dm, hermi=1, mf_opt=None):
    c1 = .5 / lib.param.LIGHT_SPEED
    if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
        n2c = dm.shape[0] // 2
        dms = dm[n2c:, n2c:].copy()
    else:
        n2c = dm[0].shape[0] // 2
        dms = []
        for dmi in dm:
            dms.append(dmi[n2c:, n2c:].copy())
    vj, vk = _vhf.rdirect_mapdm('int2e_spsp1spsp2_spinor', 's8',
                                ('ji->s2kl', 'jk->s1il'), dms, 1, mol._atm,
                                mol._bas, mol._env, mf_opt) * c1**4
    return _jk_triu_(vj, vk, hermi)