def greens_e_vector_ip_rhf(cc, p):
nocc, nvir = cc.t1.shape
vector1 = np.zeros((nocc), dtype=complex)
vector2 = np.zeros((nocc, nocc, nvir), dtype=complex)
if hasattr(cc, 'l1') and cc.l1 is not None:
l1 = cc.l1
l2 = cc.l2
else:
l1 = cc.t1
l2 = cc.t2
if p < nocc:
vector1[p] = -1.0
vector1 += np.einsum('ia,a->i', l1, cc.t1[p, :])
vector1 += 2 * np.einsum('ilcd,lcd->i', l2, cc.t2[p, :, :, :])
vector1 -= np.einsum('ilcd,ldc->i', l2, cc.t2[p, :, :, :])
vector2[p, :, :] += -2. * l1
vector2[:, p, :] += l1
vector2 += 2 * np.einsum('c,ijcb->ijb', cc.t1[p, :], l2)
vector2 -= np.einsum('c,jicb->ijb', cc.t1[p, :], l2)
else:
vector1 += -l1[:, p - nocc]
vector2 += -2 * l2[:, :, p - nocc, :] + l2[:, :, :, p - nocc]
return eom_rccsd.amplitudes_to_vector_ip(vector1, vector2)
def ipccsd_diag(eom, imds=None):
if imds is None: imds = eom.make_imds()
t1, t2 = imds.t1, imds.t2
dtype = np.result_type(t1, t2)
nocc, nvir = t1.shape
fock = imds.eris.fock
foo = fock[:nocc, :nocc]
fvv = fock[nocc:, nocc:]
Hr1 = -np.diag(imds.Loo)
Hr2 = np.zeros((nocc, nocc, nvir), dtype)
for i in range(nocc):
for j in range(nocc):
for b in range(nvir):
if eom.partition == 'mp':
Hr2[i, j, b] += fvv[b, b]
Hr2[i, j, b] += -foo[i, i]
Hr2[i, j, b] += -foo[j, j]
else:
Hr2[i, j, b] += imds.Lvv[b, b]
Hr2[i, j, b] += -imds.Loo[i, i]
Hr2[i, j, b] += -imds.Loo[j, j]
Hr2[i, j, b] += imds.Woooo[i, j, i, j]
Hr2[i, j, b] += 2 * imds.Wovvo[j, b, b, j]
Hr2[i, j, b] += -imds.Wovvo[i, b, b, i] * (i == j)
Hr2[i, j, b] += -imds.Wovov[j, b, j, b]
Hr2[i, j, b] += -imds.Wovov[i, b, i, b]
Hr2[i, j, b] += -2 * np.dot(imds.Woovv[j, i, b, :],
t2[i, j, :, b])
Hr2[i, j, b] += np.dot(imds.Woovv[i, j, b, :], t2[i, j, :,
b])
vector = amplitudes_to_vector_ip(Hr1, Hr2)
return vector
def ipccsd_matvec(eom, vector, imds=None, diag=None):
# Ref: Nooijen and Snijders, J. Chem. Phys. 102, 1681 (1995) Eqs.(8)-(9)
if imds is None: imds = eom.make_imds()
nocc = eom.nocc
nmo = eom.nmo
r1, r2 = vector_to_amplitudes_ip(vector, nmo, nocc)
occ_act = np.arange(nocc)
vir_act = np.arange(eom.nvir_act)
i_act = np.ix_(occ_act)
ija_act = np.ix_(occ_act, occ_act, vir_act)
# 1h-1h block
Hr1 = -np.einsum('ki,k->i', imds.Loo, r1)
#1h-2h1p block
Hr1 += 2 * np.einsum('ld,ild->i', imds.Fov, r2)
Hr1 += -np.einsum('kd,kid->i', imds.Fov, r2)
Hr1 += -2 * np.einsum('klid,kld->i', imds.Wooov, r2)
Hr1 += np.einsum('lkid,kld->i', imds.Wooov, r2)
# 2h1p-2h1p block
# first, do a diagonal (MP) update
fock = imds.eris.fock
foo = fock[:nocc, :nocc]
fvv = fock[nocc:, nocc:]
FVV_DIAG = False
if FVV_DIAG:
Hr2 = lib.einsum('bb,ijb->ijb', fvv, r2)
else:
Hr2 = lib.einsum('bd,ijd->ijb', fvv, r2)
Hr2 += -lib.einsum('ki,kjb->ijb', foo, r2)
Hr2 += -lib.einsum('lj,ilb->ijb', foo, r2)
# then zero out the internal amplitudes, to start over
Hr2[ija_act] = 0.
# now do a full update of internal amplitudes
SYM = True
if SYM:
r2_in = np.zeros_like(r2)
r2_in[ija_act] = np.copy(r2)[ija_act]
else:
r2_in = np.copy(r2)
Hr2[ija_act] += lib.einsum('bd,ijd->ijb', imds.Lvv, r2_in)[ija_act]
Hr2[ija_act] += -lib.einsum('ki,kjb->ijb', imds.Loo, r2_in)[ija_act]
Hr2[ija_act] += -lib.einsum('lj,ilb->ijb', imds.Loo, r2_in)[ija_act]
Hr2[ija_act] += lib.einsum('klij,klb->ijb', imds.Woooo, r2_in)[ija_act]
Hr2[ija_act] += 2 * lib.einsum('lbdj,ild->ijb', imds.Wovvo, r2_in)[ija_act]
Hr2[ija_act] += -lib.einsum('kbdj,kid->ijb', imds.Wovvo, r2_in)[ija_act]
Hr2[ija_act] += -lib.einsum('lbjd,ild->ijb', imds.Wovov,
r2_in)[ija_act] #typo in Ref
Hr2[ija_act] += -lib.einsum('kbid,kjd->ijb', imds.Wovov, r2_in)[ija_act]
tmp = 2 * np.einsum('lkdc,kld->c', imds.Woovv, r2_in)
tmp += -np.einsum('kldc,kld->c', imds.Woovv, r2_in)
Hr2[ija_act] += -np.einsum('c,ijcb->ijb', tmp, imds.t2)[ija_act]
# 2h1p-1h block
Hr2 += -np.einsum('kbij,k->ijb', imds.Wovoo, r1)
vector = amplitudes_to_vector_ip(Hr1, Hr2)
return vector
def greens_b_vector_ip_rhf(cc, p):
nocc, nvir = cc.t1.shape
vector1 = np.zeros((nocc), dtype=complex)
vector2 = np.zeros((nocc, nocc, nvir), dtype=complex)
if p < nocc:
vector1[p] = 1.0
else:
vector1 += cc.t1[:, p - nocc]
vector2 += cc.t2[:, :, :, p - nocc]
return eom_rccsd.amplitudes_to_vector_ip(vector1, vector2)
def greens_e_vector_ip_rhf(cc, p, kp=None):
nkpts, nocc, nvir = cc.t1.shape
vector1 = np.zeros((nocc), dtype=complex)
vector2 = np.zeros((nkpts, nkpts, nocc, nocc, nvir), dtype=complex)
if hasattr(cc, 'l1') and cc.l1 is not None:
l1 = cc.l1
l2 = cc.l2
else:
l1 = np.conj(cc.t1)
l2 = np.conj(cc.t2)
if p < nocc:
vector1[p] = -1.0
vector1 += np.einsum('ia,a->i', l1[kp], cc.t1[kp, p, :])
for kl in range(nkpts):
for kc in range(nkpts):
kconserv = kpts_helper.get_kconserv(cc._scf.cell, cc.kpts)
kd = kconserv[kp, kl, kc]
vector1 += 2 * np.einsum('ilcd,lcd->i', \
l2[kp,kl,kc], cc.t2[kp,kl,kc,p,:,:,:])
vector1 -= np.einsum('ilcd,ldc->i', \
l2[kp,kl,kc], cc.t2[kp,kl,kd,p,:,:,:])
for kj in range(nkpts):
vector2[kp, kj, p, :, :] += -2 * l1[kj]
for ki in range(nkpts):
# kj == kk == kp, ki == kb
vector2[ki, kp, :, p, :] += l1[ki]
for kj in range(nkpts):
# kc == kk == kp
vector2[ki,kj] += 2*np.einsum('c,ijcb->ijb', \
cc.t1[kp,p,:], l2[ki,kj,kp,:,:,:,:])
vector2[ki,kj] -= np.einsum('c,jicb->ijb', \
cc.t1[kp,p,:], l2[kj,ki,kp,:,:,:,:])
else:
vector1 += -l1[kp, :, p - nocc]
for ki in range(nkpts):
for kj in range(nkpts):
vector2[ki, kj] += -2*l2[ki,kj,kp,:,:,p-nocc,:] + \
l2[ki,kj,kp,:,:,:,p-nocc]
return eom_rccsd.amplitudes_to_vector_ip(vector1, vector2)
def greens_b_vector_ip_rhf(cc, p, kp=None):
nkpts, nocc, nvir = cc.t1.shape
#Changed dimensions to account for kpts. 3 kpt indices?
# 1 nvir index only?
# b(ki, kk, i, k) ki == kk == kp
vector1 = np.zeros((nocc), dtype=complex)
vector2 = np.zeros((nkpts, nkpts, nocc, nocc, nvir), dtype=complex)
#Added kp index for p<nocc. In else added for loop summing new v1 kp
#and over ki, kj, kp for v2
if p < nocc:
vector1[p] = 1.0
else:
vector1 += cc.t1[kp, :, p - nocc]
for ki in range(nkpts):
for kj in range(nkpts):
vector2[ki, kj] += cc.t2[ki, kj, kp, :, :, :, p - nocc]
return eom_rccsd.amplitudes_to_vector_ip(vector1, vector2)
def initial_ip_guess(cc):
nocc, nvir = cc.t1.shape
vector1 = np.zeros((nocc), dtype=complex)
vector2 = np.zeros((nocc, nocc, nvir), dtype=complex)
return eom_rccsd.amplitudes_to_vector_ip(vector1, vector2)
def initial_ip_guess(cc):
nocc, nvir = cc.t1.shape
vector1 = np.zeros((nocc,), dtype=complex)
vector2 = np.zeros((nocc, nocc, nvir), dtype=complex)
return amplitudes_to_vector_ip(vector1, vector2)
def greens_e_vector_ip_rhf(cc, p):
return amplitudes_to_vector_ip(
greens_e_singles_ip_rhf(cc.t1, cc.t2, cc.l1, cc.l2, p),
greens_e_doubles_ip_rhf(cc.t1, cc.l1, cc.l2, p),
)
def greens_b_vector_ip_rhf(cc, p):
return amplitudes_to_vector_ip(
greens_b_singles_ip_rhf(cc.t1, p),
greens_b_doubles_ip_rhf(cc.t2, p),
)
