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
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
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
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
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
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))
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))
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
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))
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)
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)
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
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)
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
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)
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)
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)
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)
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)
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)