def __init__(self, mol, intor, prescreen='CVHFnoscreen', qcondname=None):
intor = ascint3(intor)
self._this = ctypes.POINTER(_vhf._CVHFOpt)()
#print self._this.contents, expect ValueError: NULL pointer access
self._intor = intor
c_atm = numpy.asarray(mol._atm, dtype=numpy.int32, order='C')
c_bas = numpy.asarray(mol._bas, dtype=numpy.int32, order='C')
c_env = numpy.asarray(mol._env, dtype=numpy.double, order='C')
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
self._cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
libao2mo.CVHFinit_optimizer(ctypes.byref(self._this),
c_atm.ctypes.data_as(ctypes.c_void_p),
natm,
c_bas.ctypes.data_as(ctypes.c_void_p),
nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
self._this.contents.fprescreen = _fpointer(prescreen)
if prescreen != 'CVHFnoscreen' and intor in ('int2e_sph',
'int2e_cart'):
# for int2e_sph, qcondname is 'CVHFsetnr_direct_scf'
ao_loc = make_loc(c_bas, self._intor)
fsetqcond = getattr(libao2mo, qcondname)
fsetqcond(self._this, getattr(libao2mo, intor), self._cintopt,
ao_loc.ctypes.data_as(ctypes.c_void_p),
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
def __init__(self, mol, intor, prescreen='CVHFnoscreen', qcondname=None):
intor = ascint3(intor)
self._this = ctypes.POINTER(_vhf._CVHFOpt)()
#print self._this.contents, expect ValueError: NULL pointer access
self._intor = intor
c_atm = numpy.asarray(mol._atm, dtype=numpy.int32, order='C')
c_bas = numpy.asarray(mol._bas, dtype=numpy.int32, order='C')
c_env = numpy.asarray(mol._env, dtype=numpy.double, order='C')
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
self._cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
libao2mo.CVHFinit_optimizer(ctypes.byref(self._this),
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
self._this.contents.fprescreen = _fpointer(prescreen)
if prescreen != 'CVHFnoscreen' and intor in ('int2e_sph', 'int2e_cart'):
# for int2e_sph, qcondname is 'CVHFsetnr_direct_scf'
ao_loc = make_loc(c_bas, intor)
fsetqcond = getattr(libao2mo, qcondname)
fsetqcond(self._this,
getattr(libao2mo, intor), self._cintopt,
ao_loc.ctypes.data_as(ctypes.c_void_p),
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
def r_e1(intor, mo_coeff, orbs_slice, sh_range, atm, bas, env,
tao, aosym='s1', comp=1, ao2mopt=None, out=None):
assert(aosym in ('s4', 's2ij', 's2kl', 's1', 'a2ij', 'a2kl', 'a4ij',
'a4kl', 'a4'))
intor = ascint3(intor)
mo_coeff = numpy.asfortranarray(mo_coeff)
i0, i1, j0, j1 = orbs_slice
icount = i1 - i0
jcount = j1 - j0
ij_count = icount * jcount
c_atm = numpy.asarray(atm, dtype=numpy.int32)
c_bas = numpy.asarray(bas, dtype=numpy.int32)
c_env = numpy.asarray(env)
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
klsh0, klsh1, nkl = sh_range
if icount <= jcount:
fmmm = _fpointer('AO2MOmmm_r_iltj')
else:
fmmm = _fpointer('AO2MOmmm_r_igtj')
if out is None:
out = numpy.empty((comp,nkl,ij_count), dtype=numpy.complex)
else:
out = numpy.ndarray((comp,nkl,nao_pair), dtype=numpy.complex,
buffer=out)
if out.size == 0:
return out
if ao2mopt is not None:
cao2mopt = ao2mopt._this
cintopt = ao2mopt._cintopt
cintor = ao2mopt._intor
else:
cao2mopt = lib.c_null_ptr()
cintor = _fpointer(intor)
cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
tao = numpy.asarray(tao, dtype=numpy.int32)
ao_loc = make_loc(bas, 'spinor')
fdrv = getattr(libao2mo, 'AO2MOr_e1_drv')
fill = _fpointer('AO2MOfill_r_' + aosym)
ftrans = _fpointer('AO2MOtranse1_r_' + aosym)
fdrv(cintor, fill, ftrans, fmmm,
out.ctypes.data_as(ctypes.c_void_p),
mo_coeff.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(klsh0), ctypes.c_int(klsh1-klsh0),
ctypes.c_int(nkl), ctypes.c_int(comp),
(ctypes.c_int*4)(*orbs_slice), tao.ctypes.data_as(ctypes.c_void_p),
ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, cao2mopt,
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
return out
def r_e1(intor, mo_coeff, orbs_slice, sh_range, atm, bas, env,
tao, aosym='s1', comp=1, ao2mopt=None, out=None):
assert(aosym in ('s4', 's2ij', 's2kl', 's1', 'a2ij', 'a2kl', 'a4ij',
'a4kl', 'a4'))
intor = ascint3(intor)
mo_coeff = numpy.asfortranarray(mo_coeff)
i0, i1, j0, j1 = orbs_slice
icount = i1 - i0
jcount = j1 - j0
ij_count = icount * jcount
c_atm = numpy.asarray(atm, dtype=numpy.int32)
c_bas = numpy.asarray(bas, dtype=numpy.int32)
c_env = numpy.asarray(env)
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
klsh0, klsh1, nkl = sh_range
if icount <= jcount:
fmmm = _fpointer('AO2MOmmm_r_iltj')
else:
fmmm = _fpointer('AO2MOmmm_r_igtj')
out = numpy.ndarray((comp,nkl,ij_count), dtype=numpy.complex, buffer=out)
if out.size == 0:
return out
if ao2mopt is not None:
cao2mopt = ao2mopt._this
cintopt = ao2mopt._cintopt
intor = ao2mopt._intor
else:
cao2mopt = lib.c_null_ptr()
cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
cintor = _fpointer(intor)
tao = numpy.asarray(tao, dtype=numpy.int32)
ao_loc = make_loc(bas, 'spinor')
fdrv = getattr(libao2mo, 'AO2MOr_e1_drv')
fill = _fpointer('AO2MOfill_r_' + aosym)
ftrans = _fpointer('AO2MOtranse1_r_' + aosym)
fdrv(cintor, fill, ftrans, fmmm,
out.ctypes.data_as(ctypes.c_void_p),
mo_coeff.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(klsh0), ctypes.c_int(klsh1-klsh0),
ctypes.c_int(nkl), ctypes.c_int(comp),
(ctypes.c_int*4)(*orbs_slice), tao.ctypes.data_as(ctypes.c_void_p),
ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, cao2mopt,
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
return out
def __init__(self,
mol,
intor,
prescreen='CVHFnoscreen',
qcondname=None,
dmcondname=None):
intor = ascint3(intor)
self._this = ctypes.POINTER(_CVHFOpt)()
#print self._this.contents, expect ValueError: NULL pointer access
self._intor = intor
self._cintopt = pyscf.lib.c_null_ptr()
self._dmcondname = dmcondname
self.init_cvhf_direct(mol, intor, prescreen, qcondname)
def nr_e1fill(intor,
sh_range,
atm,
bas,
env,
aosym='s1',
comp=1,
ao2mopt=None,
out=None):
assert (aosym in ('s4', 's2ij', 's2kl', 's1'))
intor = ascint3(intor)
c_atm = numpy.asarray(atm, dtype=numpy.int32, order='C')
c_bas = numpy.asarray(bas, dtype=numpy.int32, order='C')
c_env = numpy.asarray(env, order='C')
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
ao_loc = make_loc(bas, intor)
nao = ao_loc[-1]
klsh0, klsh1, nkl = sh_range
if aosym in ('s4', 's2ij'):
nao_pair = nao * (nao + 1) // 2
else:
nao_pair = nao * nao
if out is None:
out = numpy.empty((comp, nkl, nao_pair))
else:
out = numpy.ndarray((comp, nkl, nao_pair), buffer=out)
if out.size == 0:
return out
if ao2mopt is not None:
cao2mopt = ao2mopt._this
cintopt = ao2mopt._cintopt
intor = ao2mopt._intor
else:
cao2mopt = lib.c_null_ptr()
cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
cintor = _fpointer(intor)
fdrv = getattr(libao2mo, 'AO2MOnr_e1fill_drv')
fill = _fpointer('AO2MOfill_nr_' + aosym)
fdrv(cintor, fill,
out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(klsh0),
ctypes.c_int(klsh1 - klsh0), ctypes.c_int(nkl), ctypes.c_int(comp),
ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, cao2mopt,
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
return out
def nr_e1fill(intor, sh_range, atm, bas, env,
aosym='s1', comp=1, ao2mopt=None, out=None):
assert(aosym in ('s4', 's2ij', 's2kl', 's1'))
intor = ascint3(intor)
c_atm = numpy.asarray(atm, dtype=numpy.int32, order='C')
c_bas = numpy.asarray(bas, dtype=numpy.int32, order='C')
c_env = numpy.asarray(env, order='C')
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
ao_loc = make_loc(bas, intor)
nao = ao_loc[-1]
klsh0, klsh1, nkl = sh_range
if aosym in ('s4', 's2ij'):
nao_pair = nao * (nao+1) // 2
else:
nao_pair = nao * nao
out = numpy.ndarray((comp,nkl,nao_pair), buffer=out)
if out.size == 0:
return out
if ao2mopt is not None:
cao2mopt = ao2mopt._this
cintopt = ao2mopt._cintopt
intor = ao2mopt._intor
else:
cao2mopt = lib.c_null_ptr()
cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
cintor = _fpointer(intor)
fdrv = getattr(libao2mo, 'AO2MOnr_e1fill_drv')
fill = _fpointer('AO2MOfill_nr_' + aosym)
fdrv(cintor, fill, out.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(klsh0), ctypes.c_int(klsh1-klsh0),
ctypes.c_int(nkl), ctypes.c_int(comp),
ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, cao2mopt,
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
return out
def rdirect_bindm(intor,
aosym,
jkdescript,
dms,
ncomp,
atm,
bas,
env,
vhfopt=None,
shls_slice=None):
assert (aosym in ('s8', 's4', 's2ij', 's2kl', 's1', 'a4ij', 'a4kl', 'a2ij',
'a2kl'))
intor = ascint3(intor)
c_atm = numpy.asarray(atm, dtype=numpy.int32, order='C')
c_bas = numpy.asarray(bas, dtype=numpy.int32, order='C')
c_env = numpy.asarray(env, dtype=numpy.double, order='C')
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
if isinstance(dms, numpy.ndarray) and dms.ndim == 2:
n_dm = 1
nao = dms.shape[0]
dms = (numpy.asarray(dms, order='C', dtype=numpy.complex128), )
else:
n_dm = len(dms)
nao = dms[0].shape[0]
dms = numpy.asarray(dms, order='C', dtype=numpy.complex128)
if isinstance(jkdescript, str):
njk = 1
jkdescript = (jkdescript, )
else:
njk = len(jkdescript)
assert (njk == n_dm)
if vhfopt is None:
cintor = _fpointer(intor)
cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
cvhfopt = pyscf.lib.c_null_ptr()
else:
vhfopt.set_dm(dms, atm, bas, env)
cvhfopt = vhfopt._this
cintopt = vhfopt._cintopt
cintor = getattr(libcvhf, vhfopt._intor)
fdrv = getattr(libcvhf, 'CVHFr_direct_drv')
dotsym = _INTSYMAP[aosym]
fdot = _fpointer('CVHFdot_r' + dotsym)
if shls_slice is None:
shls_slice = (0, c_bas.shape[0]) * 4
else:
raise NotImplementedError
ao_loc = make_loc(bas, intor)
unpackas = _INTUNPACKMAP_R[aosym]
descr_sym = [x.split('->') for x in jkdescript]
fjk = (ctypes.c_void_p * (n_dm))()
dm1 = (ctypes.c_void_p * (n_dm))()
for i, (dmsym, vsym) in enumerate(descr_sym):
f1 = _fpointer('CVHFr%s_%s_%s' % (unpackas, dmsym, vsym))
dm1[i] = dms[i].ctypes.data_as(ctypes.c_void_p)
fjk[i] = f1
vjk = numpy.empty((njk, ncomp, nao, nao), dtype=numpy.complex)
fdrv(cintor, fdot, fjk, dm1, vjk.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(n_dm),
ctypes.c_int(ncomp), (ctypes.c_int * 8)(*shls_slice),
ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, cvhfopt,
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
if ncomp == 1:
vjk = vjk.reshape(njk, nao, nao)
if njk == 1:
vjk = vjk.reshape(vjk.shape[1:])
return vjk
def direct_bindm(intor,
aosym,
jkdescript,
dms,
ncomp,
atm,
bas,
env,
vhfopt=None,
shls_slice=None):
assert (aosym in ('s8', 's4', 's2ij', 's2kl', 's1', 'aa4', 'a4ij', 'a4kl',
'a2ij', 'a2kl'))
intor = ascint3(intor)
c_atm = numpy.asarray(atm, dtype=numpy.int32, order='C')
c_bas = numpy.asarray(bas, dtype=numpy.int32, order='C')
c_env = numpy.asarray(env, dtype=numpy.double, order='C')
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
if isinstance(dms, numpy.ndarray) and dms.ndim == 2:
n_dm = 1
nao = dms.shape[0]
dms = (numpy.asarray(dms, order='C'), )
else:
n_dm = len(dms)
nao = dms[0].shape[0]
dms = [numpy.asarray(dm, order='C') for dm in dms]
if isinstance(jkdescript, str):
njk = 1
jkdescript = (jkdescript, )
else:
njk = len(jkdescript)
assert (njk == n_dm)
if vhfopt is None:
cintor = _fpointer(intor)
cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
cvhfopt = pyscf.lib.c_null_ptr()
else:
vhfopt.set_dm(dms, atm, bas, env)
cvhfopt = vhfopt._this
cintopt = vhfopt._cintopt
cintor = getattr(libcvhf, vhfopt._intor)
fdrv = getattr(libcvhf, 'CVHFnr_direct_drv')
dotsym = _INTSYMAP[aosym]
fdot = _fpointer('CVHFdot_nr' + dotsym)
if shls_slice is None:
shls_slice = (0, c_bas.shape[0]) * 4
ao_loc = make_loc(bas, intor)
vjk = []
descr_sym = [x.split('->') for x in jkdescript]
fjk = (ctypes.c_void_p * (n_dm))()
dmsptr = (ctypes.c_void_p * (n_dm))()
vjkptr = (ctypes.c_void_p * (n_dm))()
for i, (dmsym, vsym) in enumerate(descr_sym):
if dmsym in ('ij', 'kl', 'il', 'kj'):
sys.stderr.write(
'not support DM description %s, transpose to %s\n' %
(dmsym, dmsym[::-1]))
dmsym = dmsym[::-1]
f1 = _fpointer('CVHFnr%s_%s_%s' % (aosym, dmsym, vsym))
assert (dms[i].shape == get_dims(dmsym, shls_slice, ao_loc))
vshape = (ncomp, ) + get_dims(vsym[-2:], shls_slice, ao_loc)
vjk.append(numpy.empty(vshape))
dmsptr[i] = dms[i].ctypes.data_as(ctypes.c_void_p)
vjkptr[i] = vjk[i].ctypes.data_as(ctypes.c_void_p)
fjk[i] = f1
shls_slice = (ctypes.c_int * 8)(*shls_slice)
fdrv(cintor, fdot, fjk, dmsptr, vjkptr, ctypes.c_int(n_dm),
ctypes.c_int(ncomp), shls_slice,
ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, cvhfopt,
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
if ncomp == 1:
vjk = [v.reshape(v.shape[1:]) for v in vjk]
if njk == 1:
vjk = vjk[0]
return vjk
def intor_cross(intor, cell1, cell2, comp=1, hermi=0, kpts=None, kpt=None):
r'''1-electron integrals from two cells like
.. math::
\langle \mu | intor | \nu \rangle, \mu \in cell1, \nu \in cell2
'''
intor = moleintor.ascint3(intor)
if kpts is None:
if kpt is not None:
kpts_lst = np.reshape(kpt, (1, 3))
else:
kpts_lst = np.zeros((1, 3))
else:
kpts_lst = np.reshape(kpts, (-1, 3))
nkpts = len(kpts_lst)
atm, bas, env = conc_env(cell1._atm, cell1._bas, cell1._env, cell2._atm,
cell2._bas, cell2._env)
atm = np.asarray(atm, dtype=np.int32)
bas = np.asarray(bas, dtype=np.int32)
env = np.asarray(env, dtype=np.double)
natm = len(atm)
nbas = len(bas)
shls_slice = (0, cell1.nbas, cell1.nbas, nbas)
ao_loc = moleintor.make_loc(bas, intor)
ni = ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]]
nj = ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]]
out = np.empty((nkpts, comp, ni, nj), dtype=np.complex128)
if hermi == 0:
aosym = 's1'
else:
aosym = 's2'
fill = getattr(libpbc, 'PBCnr2c_fill_k' + aosym)
fintor = getattr(moleintor.libcgto, intor)
intopt = lib.c_null_ptr()
Ls = cell1.get_lattice_Ls(rcut=max(cell1.rcut, cell2.rcut))
expkL = np.asarray(np.exp(1j * np.dot(kpts_lst, Ls.T)), order='C')
drv = libpbc.PBCnr2c_drv
drv(fintor, fill, out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(nkpts),
ctypes.c_int(comp), ctypes.c_int(len(Ls)),
Ls.ctypes.data_as(ctypes.c_void_p),
expkL.ctypes.data_as(ctypes.c_void_p),
(ctypes.c_int * 4)(*(shls_slice[:4])),
ao_loc.ctypes.data_as(ctypes.c_void_p), intopt,
atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(natm),
bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(nbas),
env.ctypes.data_as(ctypes.c_void_p))
mat = []
for k, kpt in enumerate(kpts_lst):
v = out[k]
if hermi != 0:
for ic in range(comp):
lib.hermi_triu(v[ic], hermi=hermi, inplace=True)
if comp == 1:
v = v[0]
if abs(kpt).sum() < 1e-9: # gamma_point
v = v.real
mat.append(v)
if kpts is None or np.shape(kpts) == (3, ): # A single k-point
mat = mat[0]
return mat
def direct_bindm(intor,
aosym,
jkdescript,
dms,
ncomp,
atm,
bas,
env,
vhfopt=None,
cintopt=None,
shls_slice=None):
assert (aosym in ('s8', 's4', 's2ij', 's2kl', 's1', 'aa4', 'a4ij', 'a4kl',
'a2ij', 'a2kl'))
intor = ascint3(intor)
c_atm = numpy.asarray(atm, dtype=numpy.int32, order='C')
c_bas = numpy.asarray(bas, dtype=numpy.int32, order='C')
c_env = numpy.asarray(env, dtype=numpy.double, order='C')
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
if isinstance(dms, numpy.ndarray) and dms.ndim == 2:
dms = dms[numpy.newaxis, :, :]
n_dm = len(dms)
nao = dms[0].shape[0]
dms = [numpy.asarray(dm, order='C') for dm in dms]
if isinstance(jkdescript, str):
jkdescripts = (jkdescript, )
else:
jkdescripts = jkdescript
njk = len(jkdescripts)
assert (njk == n_dm)
if vhfopt is None:
cintor = _fpointer(intor)
cvhfopt = lib.c_null_ptr()
else:
vhfopt.set_dm(dms, atm, bas, env)
cvhfopt = vhfopt._this
cintopt = vhfopt._cintopt
cintor = getattr(libcvhf, vhfopt._intor)
if cintopt is None:
cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
fdrv = getattr(libcvhf, 'CVHFnr_direct_drv')
dotsym = _INTSYMAP[aosym]
fdot = _fpointer('CVHFdot_nr' + dotsym)
if shls_slice is None:
shls_slice = (0, c_bas.shape[0]) * 4
ao_loc = make_loc(bas, intor)
vjk = []
descr_sym = [x.split('->') for x in jkdescripts]
fjk = (ctypes.c_void_p * (n_dm))()
dmsptr = (ctypes.c_void_p * (n_dm))()
vjkptr = (ctypes.c_void_p * (n_dm))()
for i, (dmsym, vsym) in enumerate(descr_sym):
f1 = _fpointer('CVHFnr%s_%s_%s' % (aosym, dmsym, vsym))
if dms[i].shape != get_dims(dmsym, shls_slice, ao_loc):
raise RuntimeError(
'dm[%d] shape %s is inconsistent with the '
'shls_slice shape %s' %
(i, dms[i].shape, get_dims(dmsym, shls_slice, ao_loc)))
vshape = (ncomp, ) + get_dims(vsym[-2:], shls_slice, ao_loc)
vjk.append(numpy.empty(vshape))
dmsptr[i] = dms[i].ctypes.data_as(ctypes.c_void_p)
vjkptr[i] = vjk[i].ctypes.data_as(ctypes.c_void_p)
fjk[i] = f1
shls_slice = (ctypes.c_int * 8)(*shls_slice)
fdrv(cintor, fdot, fjk, dmsptr, vjkptr, ctypes.c_int(n_dm),
ctypes.c_int(ncomp), shls_slice,
ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, cvhfopt,
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
if ncomp == 1:
vjk = [v.reshape(v.shape[1:]) for v in vjk]
if isinstance(jkdescript, str):
vjk = vjk[0]
return vjk
def rdirect_bindm(intor, aosym, jkdescript,
dms, ncomp, atm, bas, env, vhfopt=None, cintopt=None,
shls_slice=None):
assert(aosym in ('s8', 's4', 's2ij', 's2kl', 's1',
'a4ij', 'a4kl', 'a2ij', 'a2kl'))
intor = ascint3(intor)
c_atm = numpy.asarray(atm, dtype=numpy.int32, order='C')
c_bas = numpy.asarray(bas, dtype=numpy.int32, order='C')
c_env = numpy.asarray(env, dtype=numpy.double, order='C')
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
if isinstance(dms, numpy.ndarray) and dms.ndim == 2:
dms = dms[numpy.newaxis,:,:]
n_dm = len(dms)
nao = dms[0].shape[0]
dms = numpy.asarray(dms, order='C', dtype=numpy.complex128)
if isinstance(jkdescript, str):
jkdescript = (jkdescript,)
njk = len(jkdescript)
assert(njk == n_dm)
if vhfopt is None:
cintor = _fpointer(intor)
cvhfopt = lib.c_null_ptr()
else:
vhfopt.set_dm(dms, atm, bas, env)
cvhfopt = vhfopt._this
cintopt = vhfopt._cintopt
cintor = getattr(libcvhf, vhfopt._intor)
if cintopt is None:
cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
fdrv = getattr(libcvhf, 'CVHFr_direct_drv')
dotsym = _INTSYMAP[aosym]
fdot = _fpointer('CVHFdot_r'+dotsym)
if shls_slice is None:
shls_slice = (0, c_bas.shape[0])*4
else:
raise NotImplementedError
ao_loc = make_loc(bas, intor)
unpackas = _INTUNPACKMAP_R[aosym]
descr_sym = [x.split('->') for x in jkdescript]
fjk = (ctypes.c_void_p*(n_dm))()
dm1 = (ctypes.c_void_p*(n_dm))()
for i, (dmsym, vsym) in enumerate(descr_sym):
f1 = _fpointer('CVHFr%s_%s_%s'%(unpackas, dmsym, vsym))
dm1[i] = dms[i].ctypes.data_as(ctypes.c_void_p)
fjk[i] = f1
vjk = numpy.empty((njk,ncomp,nao,nao), dtype=numpy.complex)
fdrv(cintor, fdot, fjk, dm1,
vjk.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(n_dm), ctypes.c_int(ncomp),
(ctypes.c_int*8)(*shls_slice),
ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, cvhfopt,
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
if ncomp == 1:
vjk = vjk.reshape(njk,nao,nao)
if njk == 1:
vjk = vjk.reshape(vjk.shape[1:])
return vjk
def direct_bindm(intor, aosym, jkdescript,
dms, ncomp, atm, bas, env, vhfopt=None, cintopt=None,
shls_slice=None):
assert(aosym in ('s8', 's4', 's2ij', 's2kl', 's1',
'aa4', 'a4ij', 'a4kl', 'a2ij', 'a2kl'))
intor = ascint3(intor)
c_atm = numpy.asarray(atm, dtype=numpy.int32, order='C')
c_bas = numpy.asarray(bas, dtype=numpy.int32, order='C')
c_env = numpy.asarray(env, dtype=numpy.double, order='C')
natm = ctypes.c_int(c_atm.shape[0])
nbas = ctypes.c_int(c_bas.shape[0])
if isinstance(dms, numpy.ndarray) and dms.ndim == 2:
dms = dms[numpy.newaxis,:,:]
n_dm = len(dms)
nao = dms[0].shape[0]
dms = [numpy.asarray(dm, order='C') for dm in dms]
if isinstance(jkdescript, str):
jkdescripts = (jkdescript,)
else:
jkdescripts = jkdescript
njk = len(jkdescripts)
assert(njk == n_dm)
if vhfopt is None:
cintor = _fpointer(intor)
cvhfopt = lib.c_null_ptr()
else:
vhfopt.set_dm(dms, atm, bas, env)
cvhfopt = vhfopt._this
cintopt = vhfopt._cintopt
cintor = getattr(libcvhf, vhfopt._intor)
if cintopt is None:
cintopt = make_cintopt(c_atm, c_bas, c_env, intor)
fdrv = getattr(libcvhf, 'CVHFnr_direct_drv')
dotsym = _INTSYMAP[aosym]
fdot = _fpointer('CVHFdot_nr'+dotsym)
if shls_slice is None:
shls_slice = (0, c_bas.shape[0])*4
ao_loc = make_loc(bas, intor)
vjk = []
descr_sym = [x.split('->') for x in jkdescripts]
fjk = (ctypes.c_void_p*(n_dm))()
dmsptr = (ctypes.c_void_p*(n_dm))()
vjkptr = (ctypes.c_void_p*(n_dm))()
for i, (dmsym, vsym) in enumerate(descr_sym):
f1 = _fpointer('CVHFnr%s_%s_%s'%(aosym, dmsym, vsym))
assert(dms[i].shape == get_dims(dmsym, shls_slice, ao_loc))
vshape = (ncomp,) + get_dims(vsym[-2:], shls_slice, ao_loc)
vjk.append(numpy.empty(vshape))
dmsptr[i] = dms[i].ctypes.data_as(ctypes.c_void_p)
vjkptr[i] = vjk[i].ctypes.data_as(ctypes.c_void_p)
fjk[i] = f1
shls_slice = (ctypes.c_int*8)(*shls_slice)
fdrv(cintor, fdot, fjk, dmsptr, vjkptr,
ctypes.c_int(n_dm), ctypes.c_int(ncomp),
shls_slice, ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, cvhfopt,
c_atm.ctypes.data_as(ctypes.c_void_p), natm,
c_bas.ctypes.data_as(ctypes.c_void_p), nbas,
c_env.ctypes.data_as(ctypes.c_void_p))
if ncomp == 1:
vjk = [v.reshape(v.shape[1:]) for v in vjk]
if isinstance(jkdescript, str):
vjk = vjk[0]
return vjk
