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Support frozen core #44

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Support frozen core #44

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07c542a
allow for nfrozen orbitals, default is nfrozen=0
haakoek May 28, 2020
c8764f3
add nfrozen argument to construct_pyscf_rhf
haakoek May 28, 2020
537f2b9
compute ref. energy and construct fock matrix must use all occupied o…
haakoek May 28, 2020
1d3421f
set conv_tol rhf
haakoek Jun 15, 2020
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5 changes: 4 additions & 1 deletion quantum_systems/custom_system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -111,6 +111,8 @@ def construct_pyscf_system_rhf(
verbose=False,
charge=0,
cart=False,
nfrozen=0,
conv_tol=1e-10,
**kwargs,
):
"""Convenience function setting up a closed-shell atom or a molecule from
Expand Down Expand Up @@ -187,6 +189,7 @@ def construct_pyscf_system_rhf(
l = mol.nao

hf = pyscf.scf.RHF(mol)
hf.conv_tol=conv_tol
hf_energy = hf.kernel()

if not hf.converged:
Expand Down Expand Up @@ -215,7 +218,7 @@ def construct_pyscf_system_rhf(
bs.dipole_moment = dipole_integrals
bs.change_module(np=np)

system = SpatialOrbitalSystem(n, bs)
system = SpatialOrbitalSystem(n, bs, nfrozen=nfrozen)
system.change_basis(C)

return (
Expand Down
4 changes: 2 additions & 2 deletions quantum_systems/general_orbital_system.py
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Expand Up @@ -55,7 +55,7 @@ def compute_reference_energy(self):
The reference energy.
"""

o, v = self.o, self.v
o, v = slice(0, self.n), self.v

return self.np.trace(self.h[o, o]) + 0.5 * self.np.trace(
self.np.trace(self.u[o, o, o, o], axis1=1, axis2=3)
Expand Down Expand Up @@ -91,7 +91,7 @@ def construct_fock_matrix(self, h, u, f=None):
"""

np = self.np
o, v = (self.o, self.v)
o, v = (slice(0, self.n), self.v)

if f is None:
f = np.zeros_like(h)
Expand Down
4 changes: 2 additions & 2 deletions quantum_systems/spatial_orbital_system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -109,7 +109,7 @@ def compute_reference_energy(self):
The reference energy.
"""

o, v = self.o, self.v
o, v = slice(0, self.n), self.v

return (
2 * self.np.trace(self.h[o, o])
Expand Down Expand Up @@ -147,7 +147,7 @@ def construct_fock_matrix(self, h, u, f=None):
The filled Fock matrix.
"""
np = self.np
o, v = (self.o, self.v)
o, v = (slice(0, self.n), self.v)

if f is None:
f = np.zeros_like(h)
Expand Down
11 changes: 6 additions & 5 deletions quantum_systems/system.py
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Expand Up @@ -16,17 +16,17 @@ class QuantumSystem(metaclass=abc.ABCMeta):
states.
"""

def __init__(self, n, basis_set):
def __init__(self, n, basis_set, nfrozen=0):
self._basis_set = basis_set

assert n <= self._basis_set.l

self.np = self._basis_set.np
self.set_system_size(n, self._basis_set.l)
self.set_system_size(n, self._basis_set.l, nfrozen)

self._time_evolution_operator = None

def set_system_size(self, n, l):
def set_system_size(self, n, l, nfrozen):
"""Function setting the system size. Note that ``l`` should
correspond to the length of each axis of the matrix elements.

Expand All @@ -43,8 +43,9 @@ def set_system_size(self, n, l):
self.n = n
self.l = l
self.m = self.l - self.n
self.nfrozen = nfrozen

self.o = slice(0, self.n)
self.o = slice(nfrozen, self.n)
self.v = slice(self.n, self.l)

@abc.abstractmethod
Expand All @@ -65,7 +66,7 @@ def change_module(self, np):

def change_basis(self, C, C_tilde=None):
self._basis_set.change_basis(C, C_tilde)
self.set_system_size(self.n, self._basis_set.l)
self.set_system_size(self.n, self._basis_set.l, self.nfrozen)

@abc.abstractmethod
def change_to_hf_basis(self, *args, **kwargs):
Expand Down