class MP2:
"""
Spinorbital version of MP2 (i.e. MP2 using an unrestricted reference)
"""
def __init__(self, mol, mints):
self.uhf = UHF(mol, mints)
self.uhf.compute_energy()
self.gmo = transform_tei(self.uhf.g, self.uhf.C)
def compute_energy(self):
uhf = self.uhf
e, nocc, norb, gmo = self.uhf.e, self.uhf.nocc, self.uhf.norb, self.gmo
Ec = 0.0
for i in range(nocc):
for j in range(nocc):
for a in range(nocc, norb):
for b in range(nocc, norb):
Ec += (1/4.0) * gmo[i, j, a, b]**2 / (e[i]+e[j]-e[a]-e[b])
self.E = uhf.E + Ec
psi4.print_out('MP2 E Ec\n')
psi4.print_out(' {:20.15f} {:20.15f}'.format(self.E, Ec))
return Ec
def __init__(self, mol, mints):
uhf = UHF(mol, mints)
uhf.compute_energy()
self.g = transform_tei(
uhf.g, uhf.C
) # antisymmetrized two-electron integrals, spin-orbital (MO) basis
self.uhf = uhf
def __init__(self, mol, mints): uhf = UHF(mol, mints) uhf.compute_energy() self.nocc = uhf.nocc self.norb = uhf.norb self.ndet = self.nocc * (self.norb - self.nocc) self.E0 = uhf.E self.e = uhf.e self.g = transform_tei(uhf.g, uhf.C) # antisymmetrized two-electron integrals, spin-orbital (MO) basis
def __init__(self, mol, mints):
uhf = UHF(mol, mints)
uhf.compute_energy()
nbf = uhf.nbf
self.nocc = uhf.nocc
self.nvirtual = 2 * nbf - self.nocc
self.ndet = self.nvirtual * self.nocc
self.E0 = uhf.E
self.e = uhf.e
self.C = uhf.C
self.g = uhf.g
def __init__(self, mol, mints):
"""
Create a class to compute ccd energy
"""
uhf = UHF(mol, mints)
uhf.compute_energy()
# import from uhf
self.e, self.C, self.G = uhf.e, uhf.C, uhf.g
self.maxiter, self.conv = uhf.maxiter, uhf.conv
self.nbf, self.nocc = uhf.nbf, uhf.nocc
self.nvirt = 2 * self.nbf - self.nocc
self.Ec = 0.0
self.t = np.zeros((self.nocc, self.nocc, self.nvirt, self.nvirt))
def __init__(self, mol, mints): uhf = UHF(mol, mints) uhf.compute_energy() self.g = transform_tei(uhf.g, uhf.C) # antisymmetrized two-electron integrals, spin-orbital (MO) basis self.uhf = uhf