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_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 / 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_veff_gaunt_breit(mol, dm, hermi=1, mf_opt=None, with_breit=False):
if with_breit:
# integral function int2e_breit_ssp1ssp2_spinor evaluates
# -1/2[alpha1*alpha2/r12 + (alpha1*r12)(alpha2*r12)/r12^3]
intor_prefix = 'int2e_breit_'
else:
# integral function int2e_ssp1ssp2_spinor evaluates only
# alpha1*alpha2/r12. Minus sign was not included.
intor_prefix = 'int2e_'
if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
n_dm = 1
n2c = dm.shape[0] // 2
dmls = dm[:n2c,n2c:].copy()
dmsl = dm[n2c:,:n2c].copy()
dmll = dm[:n2c,:n2c].copy()
dmss = dm[n2c:,n2c:].copy()
dms = [dmsl, dmsl, dmls, dmll, dmss]
else:
n_dm = len(dm)
n2c = dm[0].shape[0] // 2
dmll = [dmi[:n2c,:n2c].copy() for dmi in dm]
dmls = [dmi[:n2c,n2c:].copy() for dmi in dm]
dmsl = [dmi[n2c:,:n2c].copy() for dmi in dm]
dmss = [dmi[n2c:,n2c:].copy() for dmi in dm]
dms = dmsl + dmsl + dmls + dmll + dmss
vj = numpy.zeros((n_dm,n2c*2,n2c*2), dtype=numpy.complex128)
vk = numpy.zeros((n_dm,n2c*2,n2c*2), dtype=numpy.complex128)
jks = ('lk->s1ij',) * n_dm \
+ ('jk->s1il',) * n_dm
vx = _vhf.rdirect_bindm(intor_prefix+'ssp1ssp2_spinor', 's1', jks, dms[:n_dm*2], 1,
mol._atm, mol._bas, mol._env, mf_opt)
vj[:,:n2c,n2c:] = vx[:n_dm,:,:]
vk[:,:n2c,n2c:] = vx[n_dm:,:,:]
jks = ('lk->s1ij',) * n_dm \
+ ('li->s1kj',) * n_dm \
+ ('jk->s1il',) * n_dm
vx = _vhf.rdirect_bindm(intor_prefix+'ssp1sps2_spinor', 's1', jks, dms[n_dm*2:], 1,
mol._atm, mol._bas, mol._env, mf_opt)
vj[:,:n2c,n2c:]+= vx[ :n_dm ,:,:]
vk[:,n2c:,n2c:] = vx[n_dm :n_dm*2,:,:]
vk[:,:n2c,:n2c] = vx[n_dm*2: ,:,:]
if hermi == 1:
vj[:,n2c:,:n2c] = vj[:,:n2c,n2c:].transpose(0,2,1).conj()
vk[:,n2c:,:n2c] = vk[:,:n2c,n2c:].transpose(0,2,1).conj()
elif hermi == 2:
vj[:,n2c:,:n2c] = -vj[:,:n2c,n2c:].transpose(0,2,1).conj()
vk[:,n2c:,:n2c] = -vk[:,:n2c,n2c:].transpose(0,2,1).conj()
else:
raise NotImplementedError
if n_dm == 1:
vj = vj.reshape(n2c*2,n2c*2)
vk = vk.reshape(n2c*2,n2c*2)
c1 = .5 / lib.param.LIGHT_SPEED
if with_breit:
return vj*c1**2, vk*c1**2
else:
return -vj*c1**2, -vk*c1**2
def _call_veff_gaunt_breit(mol, dm, hermi=1, mf_opt=None, with_breit=False):
if with_breit:
intor_prefix = 'cint2e_breit_'
else:
intor_prefix = 'cint2e_'
if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
n_dm = 1
n2c = dm.shape[0] // 2
dmls = dm[:n2c, n2c:].copy()
dmsl = dm[n2c:, :n2c].copy()
dmll = dm[:n2c, :n2c].copy()
dmss = dm[n2c:, n2c:].copy()
dms = [dmsl, dmsl, dmls, dmll, dmss]
else:
n_dm = len(dm)
n2c = dm[0].shape[0] // 2
dmll = [dmi[:n2c, :n2c].copy() for dmi in dm]
dmls = [dmi[:n2c, n2c:].copy() for dmi in dm]
dmsl = [dmi[n2c:, :n2c].copy() for dmi in dm]
dmss = [dmi[n2c:, n2c:].copy() for dmi in dm]
dms = dmsl + dmsl + dmls + dmll + dmss
vj = numpy.zeros((n_dm, n2c * 2, n2c * 2), dtype=numpy.complex)
vk = numpy.zeros((n_dm, n2c * 2, n2c * 2), dtype=numpy.complex)
jks = ('lk->s1ij',) * n_dm \
+ ('jk->s1il',) * n_dm
vx = _vhf.rdirect_bindm(intor_prefix + 'ssp1ssp2', 's1', jks,
dms[:n_dm * 2], 1, mol._atm, mol._bas, mol._env,
mf_opt)
vj[:, :n2c, n2c:] = vx[:n_dm, :, :]
vk[:, :n2c, n2c:] = vx[n_dm:, :, :]
jks = ('lk->s1ij',) * n_dm \
+ ('li->s1kj',) * n_dm \
+ ('jk->s1il',) * n_dm
vx = _vhf.rdirect_bindm(intor_prefix + 'ssp1sps2', 's1', jks,
dms[n_dm * 2:], 1, mol._atm, mol._bas, mol._env,
mf_opt)
vj[:, :n2c, n2c:] += vx[:n_dm, :, :]
vk[:, n2c:, n2c:] = vx[n_dm:n_dm * 2, :, :]
vk[:, :n2c, :n2c] = vx[n_dm * 2:, :, :]
if hermi == 1:
vj[:, n2c:, :n2c] = vj[:, :n2c, n2c:].transpose(0, 2, 1).conj()
vk[:, n2c:, :n2c] = vk[:, :n2c, n2c:].transpose(0, 2, 1).conj()
elif hermi == 2:
vj[:, n2c:, :n2c] = -vj[:, :n2c, n2c:].transpose(0, 2, 1).conj()
vk[:, n2c:, :n2c] = -vk[:, :n2c, n2c:].transpose(0, 2, 1).conj()
else:
raise NotImplementedError
if n_dm == 1:
vj = vj.reshape(n2c * 2, n2c * 2)
vk = vk.reshape(n2c * 2, n2c * 2)
c1 = .5 / mol.light_speed
if with_breit:
return vj * c1**2, vk * c1**2
else:
return -vj * c1**2, -vk * c1**2
def _call_veff_gaunt_breit(mol, dm, hermi=1, mf_opt=None, with_breit=False):
if with_breit:
intor_prefix = 'cint2e_breit_'
else:
intor_prefix = 'cint2e_'
if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
n_dm = 1
n2c = dm.shape[0] // 2
dmls = dm[:n2c,n2c:].copy()
dmsl = dm[n2c:,:n2c].copy()
dmll = dm[:n2c,:n2c].copy()
dmss = dm[n2c:,n2c:].copy()
dms = [dmsl, dmsl, dmls, dmll, dmss]
else:
n_dm = len(dm)
n2c = dm[0].shape[0] // 2
dmll = [dmi[:n2c,:n2c].copy() for dmi in dm]
dmls = [dmi[:n2c,n2c:].copy() for dmi in dm]
dmsl = [dmi[n2c:,:n2c].copy() for dmi in dm]
dmss = [dmi[n2c:,n2c:].copy() for dmi in dm]
dms = dmsl + dmsl + dmls + dmll + dmss
vj = numpy.zeros((n_dm,n2c*2,n2c*2), dtype=numpy.complex)
vk = numpy.zeros((n_dm,n2c*2,n2c*2), dtype=numpy.complex)
jks = ('lk->s1ij',) * n_dm \
+ ('jk->s1il',) * n_dm
vx = _vhf.rdirect_bindm(intor_prefix+'ssp1ssp2', 's1', jks, dms[:n_dm*2], 1,
mol._atm, mol._bas, mol._env, mf_opt)
vj[:,:n2c,n2c:] = vx[:n_dm,:,:]
vk[:,:n2c,n2c:] = vx[n_dm:,:,:]
jks = ('lk->s1ij',) * n_dm \
+ ('li->s1kj',) * n_dm \
+ ('jk->s1il',) * n_dm
vx = _vhf.rdirect_bindm(intor_prefix+'ssp1sps2', 's1', jks, dms[n_dm*2:], 1,
mol._atm, mol._bas, mol._env, mf_opt)
vj[:,:n2c,n2c:]+= vx[ :n_dm ,:,:]
vk[:,n2c:,n2c:] = vx[n_dm :n_dm*2,:,:]
vk[:,:n2c,:n2c] = vx[n_dm*2: ,:,:]
if hermi == 1:
vj[:,n2c:,:n2c] = vj[:,:n2c,n2c:].transpose(0,2,1).conj()
vk[:,n2c:,:n2c] = vk[:,:n2c,n2c:].transpose(0,2,1).conj()
elif hermi == 2:
vj[:,n2c:,:n2c] = -vj[:,:n2c,n2c:].transpose(0,2,1).conj()
vk[:,n2c:,:n2c] = -vk[:,:n2c,n2c:].transpose(0,2,1).conj()
else:
raise NotImplementedError
if n_dm == 1:
vj = vj.reshape(n2c*2,n2c*2)
vk = vk.reshape(n2c*2,n2c*2)
c1 = .5/mol.light_speed
if with_breit:
return vj*c1**2, vk*c1**2
else:
return -vj*c1**2, -vk*c1**2
def _call_veff_ssll(mol, dm, hermi=1, mf_opt=None):
if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
n_dm = 1
n2c = dm.shape[0] // 2
dmll = dm[:n2c,:n2c].copy()
dmsl = dm[n2c:,:n2c].copy()
dmss = dm[n2c:,n2c:].copy()
dms = (dmll, dmss, dmsl)
else:
n_dm = len(dm)
n2c = dm[0].shape[0] // 2
dms = [dmi[:n2c,:n2c].copy() for dmi in dm] \
+ [dmi[n2c:,n2c:].copy() for dmi in dm] \
+ [dmi[n2c:,:n2c].copy() for dmi in dm]
jks = ('lk->s2ij',) * n_dm \
+ ('ji->s2kl',) * n_dm \
+ ('jk->s1il',) * n_dm
c1 = .5/mol.light_speed
vx = _vhf.rdirect_bindm('cint2e_spsp1', 's4', jks, dms, 1,
mol._atm, mol._bas, mol._env, mf_opt) * c1**2
vj = numpy.zeros((n_dm,n2c*2,n2c*2), dtype=numpy.complex)
vk = numpy.zeros((n_dm,n2c*2,n2c*2), dtype=numpy.complex)
vj[:,n2c:,n2c:] = vx[ :n_dm ,:,:]
vj[:,:n2c,:n2c] = vx[n_dm :n_dm*2,:,:]
vk[:,n2c:,:n2c] = vx[n_dm*2: ,:,:]
if n_dm == 1:
vj = vj.reshape(vj.shape[1:])
vk = vk.reshape(vk.shape[1:])
return _jk_triu_(vj, vk, hermi)
def _call_veff_ssll(mol, dm, hermi=1, mf_opt=None):
if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
n_dm = 1
n2c = dm.shape[0] // 2
dmll = dm[:n2c, :n2c].copy()
dmsl = dm[n2c:, :n2c].copy()
dmss = dm[n2c:, n2c:].copy()
dms = (dmll, dmss, dmsl)
else:
n_dm = len(dm)
n2c = dm[0].shape[0] // 2
dms = [dmi[:n2c,:n2c].copy() for dmi in dm] \
+ [dmi[n2c:,n2c:].copy() for dmi in dm] \
+ [dmi[n2c:,:n2c].copy() for dmi in dm]
jks = ('lk->s2ij',) * n_dm \
+ ('ji->s2kl',) * n_dm \
+ ('jk->s1il',) * n_dm
c1 = .5 / lib.param.LIGHT_SPEED
vx = _vhf.rdirect_bindm('int2e_spsp1_spinor', 's4', jks, dms, 1, mol._atm,
mol._bas, mol._env, mf_opt) * c1**2
vj = numpy.zeros((n_dm, n2c * 2, n2c * 2), dtype=numpy.complex)
vk = numpy.zeros((n_dm, n2c * 2, n2c * 2), dtype=numpy.complex)
vj[:, n2c:, n2c:] = vx[:n_dm, :, :]
vj[:, :n2c, :n2c] = vx[n_dm:n_dm * 2, :, :]
vk[:, n2c:, :n2c] = vx[n_dm * 2:, :, :]
if n_dm == 1:
vj = vj.reshape(vj.shape[1:])
vk = vk.reshape(vk.shape[1:])
return _jk_triu_(vj, vk, hermi)
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 _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 _call_veff_ssll(mol, dm, hermi=1, mf_opt=None):
if isinstance(dm, numpy.ndarray) and dm.ndim == 2:
dm1 = dm[numpy.newaxis]
else:
dm1 = numpy.asarray(dm)
n_dm = len(dm1)
n2c = dm1.shape[1] // 2
dms = numpy.vstack([
dm1[:, :n2c, :n2c], dm1[:, n2c:, n2c:], dm1[:, n2c:, :n2c],
dm1[:, :n2c, n2c:]
])
if hermi:
jks = (['lk->s2ij'] * n_dm + ['ji->s2kl'] * n_dm + ['jk->s1il'] * n_dm)
else:
jks = (['lk->s2ij'] * n_dm + ['ji->s2kl'] * n_dm +
['jk->s1il'] * n_dm + ['li->s1kj'] * n_dm)
c1 = .5 / lib.param.LIGHT_SPEED
vx = _vhf.rdirect_bindm('int2e_spsp1_spinor', 's4', jks, dms, 1, mol._atm,
mol._bas, mol._env, mf_opt)
vx = vx.reshape(-1, n_dm, n2c, n2c) * c1**2
vj = numpy.zeros((n_dm, n2c * 2, n2c * 2), dtype=numpy.complex128)
vk = numpy.zeros((n_dm, n2c * 2, n2c * 2), dtype=numpy.complex128)
if hermi == 0:
vj[:, n2c:, n2c:] = _time_reversal_triu_(mol, vx[0])
vj[:, :n2c, :n2c] = _time_reversal_triu_(mol, vx[1])
vk[:, n2c:, :n2c] = vx[2]
vk[:, :n2c, n2c:] = vx[3]
else:
vj[:, n2c:, n2c:] = _mat_hermi_(vx[0], hermi)
vj[:, :n2c, :n2c] = _mat_hermi_(vx[1], hermi)
vk[:, n2c:, :n2c] = vx[2]
vk[:, :n2c, n2c:] = vx[2].conj().transpose(0, 2, 1)
vj = vj.reshape(dm.shape)
vk = vk.reshape(dm.shape)
return vj, vk
def test_rdirect_bindm(self):
n2c = nao * 2
eri0 = numpy.zeros((n2c, n2c, n2c, n2c), dtype=numpy.complex)
mfr = scf.DHF(mol)
mfr.scf()
dm = mfr.make_rdm1()[:n2c, :n2c].copy()
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_spsp1_spinor',
(i, j, k, l), c_atm, c_bas,
c_env, 1)
di, dj, dk, dl = buf.shape
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('ijkl,jk->il', eri0, dm)
vk1 = _vhf.rdirect_bindm('int2e_spsp1_spinor', 's4', ('jk->s1il', ),
(dm, ), 1, mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vk0, vk1))
def test_rdirect_bindm(self):
n2c = nao*2
eri0 = numpy.zeros((n2c,n2c,n2c,n2c),dtype=numpy.complex)
mfr = scf.DHF(mol)
mfr.scf()
dm = mfr.make_rdm1()[:n2c,:n2c].copy()
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_spsp1', (i,j,k,l),
c_atm, c_bas, c_env, 1)
di,dj,dk,dl = buf.shape
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('ijkl,jk->il', eri0, dm)
vk1 = _vhf.rdirect_bindm('cint2e_spsp1', 's4', ('jk->s1il',),
(dm,), 1, mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vk0,vk1))
def test_rdirect_bindm(self):
n2c = nao * 2
numpy.random.seed(1)
dm = (numpy.random.random((n2c, n2c)) + numpy.random.random(
(n2c, n2c)) * 1j)
dm = dm + dm.conj().T
eri0 = mol.intor('int2e_spsp1_spinor').reshape(n2c, n2c, n2c, n2c)
vk0 = numpy.einsum('ijkl,jk->il', eri0, dm)
vk1 = _vhf.rdirect_bindm('int2e_spsp1_spinor', 's4', 'jk->s1il', dm, 1,
mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vk0, vk1))
opt_llll = _vhf.VHFOpt(mol, 'int2e_spinor', 'CVHFrkbllll_prescreen',
'CVHFrkbllll_direct_scf',
'CVHFrkbllll_direct_scf_dm')
opt_llll._this.contents.r_vkscreen = _vhf._fpointer(
'CVHFrkbllll_vkscreen')
eri0 = mol.intor('int2e_spinor').reshape(n2c, n2c, n2c, n2c)
vk0 = numpy.einsum('ijkl,jk->il', eri0, dm)
vk1 = _vhf.rdirect_bindm('int2e_spinor', 's1', 'jk->s1il', dm, 1,
mol._atm, mol._bas, mol._env, opt_llll)
self.assertTrue(numpy.allclose(vk0, vk1))
def test_rdirect_bindm(self):
n2c = nao*2
numpy.random.seed(1)
dm = (numpy.random.random((n2c,n2c)) +
numpy.random.random((n2c,n2c)) * 1j)
dm = dm + dm.conj().T
eri0 = mol.intor('int2e_spsp1_spinor').reshape(n2c,n2c,n2c,n2c)
vk0 = numpy.einsum('ijkl,jk->il', eri0, dm)
vk1 = _vhf.rdirect_bindm('int2e_spsp1_spinor', 's4', 'jk->s1il',
dm, 1, mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vk0,vk1))
opt_llll = _vhf.VHFOpt(mol, 'int2e_spinor',
'CVHFrkbllll_prescreen',
'CVHFrkbllll_direct_scf',
'CVHFrkbllll_direct_scf_dm')
opt_llll._this.contents.r_vkscreen = _vhf._fpointer('CVHFrkbllll_vkscreen')
eri0 = mol.intor('int2e_spinor').reshape(n2c,n2c,n2c,n2c)
vk0 = numpy.einsum('ijkl,jk->il', eri0, dm)
vk1 = _vhf.rdirect_bindm('int2e_spinor', 's1', 'jk->s1il',
dm, 1, mol._atm, mol._bas, mol._env, opt_llll)
self.assertTrue(numpy.allclose(vk0,vk1))