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Fix issues due to zero virtual orbitals in a cluster #184

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merged 6 commits into from
Dec 8, 2024
Merged

Fix issues due to zero virtual orbitals in a cluster #184

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b4429ce
Remove call to undefined function UFCI_WaveFunction_w_dummy.check_norb
basilib Dec 5, 2024
aa82225
Fix bug due to type of array initalised by empty list
basilib Dec 5, 2024
3f7ac98
Resolve issue for due to padding index mismatch and zero sized indices
basilib Dec 5, 2024
09244f9
Formatting
basilib Dec 5, 2024
6748cea
Fix bug
basilib Dec 6, 2024
26eefad
Remove debug prints
basilib Dec 6, 2024
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5 changes: 2 additions & 3 deletions vayesta/core/types/wf/fci.py
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Original file line number Diff line number Diff line change
Expand Up @@ -536,11 +536,11 @@ def dummy_mo(self):
return type(self.mo)(coeff_w_dummy, occ=self.mo.nocc)

def _phys_ind_orbs(self):
return [np.array([i for i in range(y) if i not in x]) for x, y in zip(self.dummy_orbs, self.norb)]
return [np.array([i for i in range(y) if i not in x], dtype=np.int64) for x, y in zip(self.dummy_orbs, self.norb)]

def _phys_ind_vir(self):
return [
np.array([i for i in range(y) if i + z not in x]) for x, y, z in zip(self.dummy_orbs, self.nvir, self.nocc)
np.array([i for i in range(y) if i + z not in x], dtype=np.int64) for x, y, z in zip(self.dummy_orbs, self.nvir, self.nocc)
]

def make_rdm1(self, ao_basis=False, *args, **kwargs):
Expand All @@ -560,7 +560,6 @@ def make_rdm2(self, ao_basis=False, *args, **kwargs):
return (dm2[0][np.ix_(sa, sa, sa, sa)], dm2[1][np.ix_(sa, sa, sb, sb)], dm2[2][np.ix_(sb, sb, sb, sb)])

def as_cisd(self, *args, **kwargs):
self.check_norb()
with replace_attr(self, mo=self.dummy_mo):
wf_cisd = super().as_cisd(*args, **kwargs)
va, vb = self._phys_ind_vir()
Expand Down
84 changes: 58 additions & 26 deletions vayesta/ewf/ufragment.py
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Original file line number Diff line number Diff line change
Expand Up @@ -43,35 +43,10 @@ def get_fragment_energy(self, c1, c2, hamil=None, fock=None, axis1="fragment", c
e_corr: float
Total fragment correlation energy contribution.
"""
nocc = (c2[0].shape[1], c2[-1].shape[1])
nvir = (c2[0].shape[2], c2[-1].shape[2])
self.log.debugv("nocc= %d, %d nvir= %d, %d", *nocc, *nvir)
oa, ob = np.s_[: nocc[0]], np.s_[: nocc[1]]
va, vb = np.s_[nocc[0] :], np.s_[nocc[1] :]
if axis1 == "fragment":
pxa, pxb = self.get_overlap("proj|cluster-occ")
oaf, obf = np.s_[: pxa.shape[0]], np.s_[: pxb.shape[0]]

# --- Singles energy (zero for HF-reference)
if c1 is not None:
# if hasattr(eris, 'fock'):
# fa = eris.fock[0][oa,va]
# fb = eris.fock[1][ob,vb]
# else:
# fock = self.base.get_fock()
# fa = dot(self.c_active_occ[0].T, fock[0], self.c_active_vir[0])
# fb = dot(self.c_active_occ[1].T, fock[1], self.c_active_vir[1])
if fock is None:
fock = self.base.get_fock_for_energy()
fova = dot(self.cluster.c_active_occ[0].T, fock[0], self.cluster.c_active_vir[0])
fovb = dot(self.cluster.c_active_occ[1].T, fock[1], self.cluster.c_active_vir[1])
assert len(c1) == 2
ca, cb = c1
if axis1 == "fragment":
e_singles = einsum("ia,xi,xa->", fova, pxa, ca) + einsum("ia,xi,xa->", fovb, pxb, cb)
else:
e_singles = np.sum(fova * ca) + np.sum(fovb * cb)
else:
e_singles = 0
# Doubles energy
# TODO: loop to reduce memory?
if hamil is None:
Expand All @@ -80,9 +55,22 @@ def get_fragment_energy(self, c1, c2, hamil=None, fock=None, axis1="fragment", c
gab = hamil.get_eris_bare(block="ovOV")
gbb = hamil.get_eris_bare(block="OVOV")

nocc = gab.shape[0], gab.shape[2]
nvir = gab.shape[1], gab.shape[3]
self.log.debugv("nocc= %d, %d nvir= %d, %d", *nocc, *nvir)
oa, ob = np.s_[:nocc[0]], np.s_[:nocc[1]]
va, vb = np.s_[:nvir[0]], np.s_[:nvir[1]]

if axis1 == "fragment":
assert len(c2) == 4
caa, cab, cba, cbb = c2

# Remove padding
caa = caa[oaf, oa, va, va]
cab = cab[oaf, ob, va, vb]
cba = cba[obf, oa, vb, va]
cbb = cbb[obf, ob, vb, vb]

if c2ba_order == "ab":
cba = cba.transpose(1, 0, 3, 2)
e_doubles = (
Expand All @@ -93,9 +81,16 @@ def get_fragment_energy(self, c1, c2, hamil=None, fock=None, axis1="fragment", c
+ einsum("xi,xjab,iajb", pxa, cab, gab) / 2
+ einsum("xi,xjab,jbia", pxb, cba, gab) / 2
)

else:
assert len(c2) == 3
caa, cab, cbb = c2

# Remove padding
caa = caa[oa, oa, va, va]
cab = cab[oa, ob, va, vb]
cbb = cbb[ob, ob, vb, vb]

e_doubles = (
einsum("ijab,iajb", caa, gaa) / 4
- einsum("ijab,ibja", caa, gaa) / 4
Expand All @@ -104,6 +99,43 @@ def get_fragment_energy(self, c1, c2, hamil=None, fock=None, axis1="fragment", c
+ einsum("ijab,iajb", cab, gab)
)

# --- Singles energy (zero for HF-reference)
if c1 is not None:
# if hasattr(eris, 'fock'):
# fa = eris.fock[0][oa,va]
# fb = eris.fock[1][ob,vb]
# else:
# fock = self.base.get_fock()
# fa = dot(self.c_active_occ[0].T, fock[0], self.c_active_vir[0])
# fb = dot(self.c_active_occ[1].T, fock[1], self.c_active_vir[1])
if fock is None:
fock = self.base.get_fock_for_energy()
fova = dot(self.cluster.c_active_occ[0].T, fock[0], self.cluster.c_active_vir[0])
fovb = dot(self.cluster.c_active_occ[1].T, fock[1], self.cluster.c_active_vir[1])
assert len(c1) == 2
ca, cb = c1

# Remove padding
ca = ca[oaf, va]
cb = cb[obf, vb]

e_singles = 0

if fova.shape[0] != 0 and fova.shape[1] != 0:
if axis1 == "fragment":
e_singles += einsum("ia,xi,xa->", fova, pxa, ca)
else:
e_singles += np.sum(fova * ca)

if fovb.shape[0] != 0 and fovb.shape[1] != 0:
if axis1 == "fragment":
e_singles += einsum("ia,xi,xa->", fovb, pxb, cb)
else:
e_singles += np.sum(fovb * cb)

else:
e_singles = 0

e_singles = self.sym_factor * e_singles
e_doubles = self.sym_factor * e_doubles
e_corr = e_singles + e_doubles
Expand Down
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