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sqaHeff.py
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# Copyright 2009-2022 SecondQuantizationAlgebra Developers. All Rights Reserved.
#
# Licensed under the GNU General Public License v3.0;
# you may not use this file except in compliance with the License.
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# In addition, any modification or use of this software should
# cite the following paper:
#
# E. Neuscamman, T. Yanai, and G. K.-L. Chan.
# J. Chem. Phys. 130, 124102 (2009)
#
# Authors: Koushik Chatterjee <[email protected]>
# Carlos E. V. de Moura <[email protected]>
#
import sys
from sqaIndex import index, get_spatial_index_type, is_core_index_type, is_active_index_type, is_virtual_index_type
from sqaTensor import tensor, creOp, desOp, creDesTensor
from sqaTerm import term
from sqaSymmetry import symmetry
from sqaCommutator import commutator
from sqaIndexList import indexLists
from sqaOptions import options
def Heff(order = 0, internal_excitations = True):
"Construct effective Hamiltonian (L)."
options.print_header("Hamiltonian ({:})".format(order))
sys.stdout.flush()
# order = 0 : L(0) = H(0)
# order = 1 : L(1) = V + [H(0), T(1) - T'(1)]
# order = 2 : L(2) = [H(0), (T(2) - T'(2))] + 1/2 * [(V + L(1)), (T(1) - T'(1))]
if (order == 0):
# L(0) = H(0)
L = dyallH()
elif (order == 1):
# L(1) = V + [H(0),T(1) - T'(1)]
L = []
effH = dyallH()
V = Vperturbation()
L.extend(V)
T1 = Tamplitude(1)
com1 = commutator(effH, T1)
print("Commutation: Done ...")
sys.stdout.flush()
L.extend(com1)
elif (order == 2):
# L(2) = [H(0),T(2) - T'(2)]+ 1/2 [V + L(1),T(1) - T'(1)]
L = []
effH = dyallH()
T2 = Tamplitude(2, internal_excitations)
com1 = commutator(effH, T2)
print("First Commutation: Done ...")
sys.stdout.flush()
L.extend(com1)
V = Vperturbation()
T1 = Tamplitude(1)
com2 = commutator(V, T1)
print("Second Commutation: Done ...")
sys.stdout.flush()
L.extend(com2)
effH = dyallH()
T1_1 = Tamplitude(1)
com3 = commutator(effH, T1_1)
T1_2 = Tamplitude(1)
com4 = commutator(com3, T1_2)
print("Third Commutation: Done ...")
sys.stdout.flush()
for t in com4:
t.scale(0.5)
L.extend(com4)
else:
raise Exception('Unknown type of effective Hamiltonian of order = %s' % (order))
print("Done ...")
options.print_divider()
sys.stdout.flush()
return L
def dyallH():
"Construct Dyall Hamiltonian operator."
def dyallH_spin_orbital():
"Construct spin-orbital Dyall Hamiltonian operator."
cor_inds = indexLists.core
act_inds = indexLists.active
vir_inds = indexLists.virtual
DyallH = []
# E_fc
c = index('Const.', [], True)
Efc = tensor('E_fc',[c], [])
DyallH.append(term(1.0, [], [Efc]))
# Core and vitual parts : SUM_i E_i {a_i a^+_i} + SUM_a E_a {a^+_a a_a}
cor_1 = cor_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
vir_1 = vir_inds.new_index()
e_vir_ten = tensor('e', [vir_1], [])
DyallH.append(term( 1.0, [],[e_vir_ten, creOp(vir_1), desOp(vir_1)]))
# Active part : DyallH_act
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_inds.new_index()
cor_2 = cor_inds.new_index()
act_3 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
act_3 = act_inds.new_index()
act_4 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
DyallH.extend(DyallH_act)
return DyallH
def dyallH_spin_integrated():
"Construct spin-integrated Dyall Hamiltonian operator."
cor_alpha_inds = indexLists.core_alpha
act_alpha_inds = indexLists.active_alpha
vir_alpha_inds = indexLists.virtual_alpha
cor_beta_inds = indexLists.core_beta
act_beta_inds = indexLists.active_beta
vir_beta_inds = indexLists.virtual_beta
DyallH = []
# E_fc
c = index('Const.', [], True)
Efc = tensor('E_fc',[c], [])
DyallH.append(term(1.0, [], [Efc]))
# Core and vitual parts : SUM_i E_i {a_i a^+_i} + SUM_a E_a {a^+_a a_a}
for cor_inds in [cor_alpha_inds, cor_beta_inds]:
cor_1 = cor_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
for vir_inds in [vir_alpha_inds, vir_beta_inds]:
vir_1 = vir_inds.new_index()
e_vir_ten = tensor('e', [vir_1], [])
DyallH.append(term( 1.0, [],[e_vir_ten, creOp(vir_1), desOp(vir_1)]))
# Active part : DyallH_act
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
for act_inds in [act_alpha_inds, act_beta_inds]:
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
for act_inds in [act_alpha_inds, act_beta_inds]:
for cor_inds in [cor_alpha_inds, cor_beta_inds]:
act_1 = act_inds.new_index()
cor_2 = cor_inds.new_index()
act_3 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
for act_inds in [act_alpha_inds, act_beta_inds]:
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
act_3 = act_inds.new_index()
act_4 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
DyallH.extend(DyallH_act)
return DyallH
def dyallH_spin_integrated_explicit_cases():
"Construct spin-integrated Dyall Hamiltonian operator."
cor_alpha_inds = indexLists.core_alpha
act_alpha_inds = indexLists.active_alpha
vir_alpha_inds = indexLists.virtual_alpha
cor_beta_inds = indexLists.core_beta
act_beta_inds = indexLists.active_beta
vir_beta_inds = indexLists.virtual_beta
DyallH = []
# E_fc
c = index('Const.', [], True)
Efc = tensor('E_fc',[c], [])
DyallH.append(term(1.0, [], [Efc]))
# Core and vitual parts : SUM_i E_i {a_i a^+_i} + SUM_a E_a {a^+_a a_a}
cor_1 = cor_alpha_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
cor_1 = cor_beta_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
vir_1 = vir_alpha_inds.new_index()
e_vir_ten = tensor('e', [vir_1], [])
DyallH.append(term( 1.0, [],[e_vir_ten, creOp(vir_1), desOp(vir_1)]))
vir_1 = vir_beta_inds.new_index()
e_vir_ten = tensor('e', [vir_1], [])
DyallH.append(term( 1.0, [],[e_vir_ten, creOp(vir_1), desOp(vir_1)]))
# Active part : DyallH_act
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
act_1 = act_alpha_inds.new_index()
act_2 = act_alpha_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_beta_inds.new_index()
act_2 = act_beta_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cor_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cor_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cor_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cor_alpha_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
DyallH.extend(DyallH_act)
return DyallH
def dyallH_cvs_spin_orbital():
"Construct spin-orbital Dyall Hamiltonian operator using CVS approach."
cvs_cor_inds = indexLists.cvs_core
cvs_val_inds = indexLists.cvs_valence
act_inds = indexLists.active
vir_inds = indexLists.virtual
DyallH = []
# E_fc
c = index('Const.', [], True)
Efc = tensor('E_fc',[c], [])
DyallH.append(term(1.0, [], [Efc]))
# Core and vitual parts : SUM_i E_i {a_i a^+_i} + SUM_a E_a {a^+_a a_a}
for cvs_inds in [cvs_cor_inds, cvs_val_inds]:
cor_1 = cvs_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
vir_1 = vir_inds.new_index()
e_vir_ten = tensor('e', [vir_1], [])
DyallH.append(term( 1.0, [],[e_vir_ten, creOp(vir_1), desOp(vir_1)]))
# Active part : DyallH_act
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
for cvs_inds in [cvs_cor_inds, cvs_val_inds]:
act_1 = act_inds.new_index()
cor_2 = cvs_inds.new_index()
act_3 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
act_3 = act_inds.new_index()
act_4 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
DyallH.extend(DyallH_act)
return DyallH
def dyallH_cvs_spin_integrated():
"Construct spin-integrated Dyall Hamiltonian operator using CVS approach."
cvs_cor_alpha_inds = indexLists.cvs_core_alpha
cvs_val_alpha_inds = indexLists.cvs_valence_alpha
act_alpha_inds = indexLists.active_alpha
vir_alpha_inds = indexLists.virtual_alpha
cvs_cor_beta_inds = indexLists.cvs_core_beta
cvs_val_beta_inds = indexLists.cvs_valence_beta
act_beta_inds = indexLists.active_beta
vir_beta_inds = indexLists.virtual_beta
DyallH = []
# E_fc
c = index('Const.', [], True)
Efc = tensor('E_fc',[c], [])
DyallH.append(term(1.0, [], [Efc]))
# Core and vitual parts : SUM_i E_i {a_i a^+_i} + SUM_a E_a {a^+_a a_a}
for cvs_inds in [cvs_cor_alpha_inds, cvs_cor_beta_inds, cvs_val_alpha_inds, cvs_val_beta_inds]:
cor_1 = cvs_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
for vir_inds in [vir_alpha_inds, vir_beta_inds]:
vir_1 = vir_inds.new_index()
e_vir_ten = tensor('e', [vir_1], [])
DyallH.append(term( 1.0, [],[e_vir_ten, creOp(vir_1), desOp(vir_1)]))
# Active part : DyallH_act
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
for act_inds in [act_alpha_inds, act_beta_inds]:
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
for cvs_inds in [cvs_cor_alpha_inds, cvs_cor_beta_inds, cvs_val_alpha_inds, cvs_val_beta_inds]:
for act_inds in [act_alpha_inds, act_beta_inds]:
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
for act_inds in [act_alpha_inds, act_beta_inds]:
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
act_3 = act_inds.new_index()
act_4 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
DyallH.extend(DyallH_act)
return DyallH
def dyallH_cvs_spin_integrated_explicit_cases():
"Construct spin-integrated Dyall Hamiltonian operator using CVS approach."
cvs_cor_alpha_inds = indexLists.cvs_core_alpha
cvs_val_alpha_inds = indexLists.cvs_valence_alpha
act_alpha_inds = indexLists.active_alpha
vir_alpha_inds = indexLists.virtual_alpha
cvs_cor_beta_inds = indexLists.cvs_core_beta
cvs_val_beta_inds = indexLists.cvs_valence_beta
act_beta_inds = indexLists.active_beta
vir_beta_inds = indexLists.virtual_beta
DyallH = []
# E_fc
c = index('Const.', [], True)
Efc = tensor('E_fc',[c], [])
DyallH.append(term(1.0, [], [Efc]))
# Core and vitual parts : SUM_i E_i {a_i a^+_i} + SUM_a E_a {a^+_a a_a}
cor_1 = cvs_cor_alpha_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
cor_1 = cvs_cor_beta_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
cor_1 = cvs_val_alpha_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
cor_1 = cvs_val_beta_inds.new_index()
e_cor_ten = tensor('e', [cor_1], [])
DyallH.append(term(-1.0, [],[e_cor_ten, desOp(cor_1), creOp(cor_1)]))
vir_1 = vir_alpha_inds.new_index()
e_vir_ten = tensor('e', [vir_1], [])
DyallH.append(term( 1.0, [],[e_vir_ten, creOp(vir_1), desOp(vir_1)]))
vir_1 = vir_beta_inds.new_index()
e_vir_ten = tensor('e', [vir_1], [])
DyallH.append(term( 1.0, [],[e_vir_ten, creOp(vir_1), desOp(vir_1)]))
# Active part : DyallH_act
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
act_1 = act_alpha_inds.new_index()
act_2 = act_alpha_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_beta_inds.new_index()
act_2 = act_beta_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_cor_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cvs_cor_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_cor_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cvs_cor_alpha_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_val_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cvs_val_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_val_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cvs_val_alpha_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
DyallH.extend(DyallH_act)
return DyallH
if options.spin_integrated:
if options.explicit_spin_cases:
if options.cvs_approach:
dyallH = dyallH_cvs_spin_integrated_explicit_cases()
else:
dyallH = dyallH_spin_integrated_explicit_cases()
else:
if options.cvs_approach:
dyallH = dyallH_cvs_spin_integrated()
else:
dyallH = dyallH_spin_integrated()
elif options.spin_orbital:
if options.cvs_approach:
dyallH = dyallH_cvs_spin_orbital()
else:
dyallH = dyallH_spin_orbital()
else:
raise Exception("Operators in the selected spin-basis not implemented.")
return dyallH
def dyallH_act():
"Construct Dyall Hamiltonian active-space operator."
def dyallH_act_spin_orbital():
"Construct spin-orbital Dyall Hamiltonian active-space operator."
cor_inds = indexLists.core
act_inds = indexLists.active
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_inds.new_index()
cor_2 = cor_inds.new_index()
act_3 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
act_3 = act_inds.new_index()
act_4 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
return DyallH_act
def dyallH_act_spin_integrated():
"Construct spin-integrated Dyall Hamiltonian active-space operator."
cor_alpha_inds = indexLists.core_alpha
act_alpha_inds = indexLists.active_alpha
cor_beta_inds = indexLists.core_beta
act_beta_inds = indexLists.active_beta
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
for act_inds in [act_alpha_inds, act_beta_inds]:
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
for act_inds in [act_alpha_inds, act_beta_inds]:
for cor_inds in [cor_alpha_inds, cor_beta_inds]:
act_1 = act_inds.new_index()
cor_2 = cor_inds.new_index()
act_3 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
for act_inds in [act_alpha_inds, act_beta_inds]:
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
act_3 = act_inds.new_index()
act_4 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
return DyallH_act
def dyallH_act_spin_integrated_explicit_cases():
"Construct spin-integrated Dyall Hamiltonian active-space operator."
cor_alpha_inds = indexLists.core_alpha
act_alpha_inds = indexLists.active_alpha
cor_beta_inds = indexLists.core_beta
act_beta_inds = indexLists.active_beta
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
act_1 = act_alpha_inds.new_index()
act_2 = act_alpha_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_beta_inds.new_index()
act_2 = act_beta_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cor_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cor_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cor_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cor_alpha_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
return DyallH_act
def dyallH_act_cvs_spin_orbital():
"Construct spin-orbital Dyall Hamiltonian active-space operator using CVS approach."
cvs_cor_inds = indexLists.cvs_core
cvs_val_inds = indexLists.cvs_valence
act_inds = indexLists.active
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
for cvs_inds in [cvs_cor_inds, cvs_val_inds]:
act_1 = act_inds.new_index()
cor_2 = cvs_inds.new_index()
act_3 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
act_3 = act_inds.new_index()
act_4 = act_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
return DyallH_act
def dyallH_act_cvs_spin_integrated():
"Construct spin-orbital Dyall Hamiltonian active-space operator using CVS approach."
cvs_cor_alpha_inds = indexLists.cvs_core_alpha
cvs_val_alpha_inds = indexLists.cvs_valence_alpha
act_alpha_inds = indexLists.active_alpha
cvs_cor_beta_inds = indexLists.cvs_core_beta
cvs_val_beta_inds = indexLists.cvs_valence_beta
act_beta_inds = indexLists.active_beta
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
for act_inds in [act_alpha_inds, act_beta_inds]:
act_1 = act_inds.new_index()
act_2 = act_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
for cvs_inds in [cvs_cor_alpha_inds, cvs_cor_beta_inds, cvs_val_alpha_inds, cvs_val_beta_inds]:
for act_inds in [act_alpha_inds, act_beta_inds]:
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
return DyallH_act
def dyallH_act_cvs_spin_integrated_explicit_cases():
"Construct spin-integrated Dyall Hamiltonian active-space operator using CVS approach."
cvs_cor_alpha_inds = indexLists.cvs_core_alpha
cvs_val_alpha_inds = indexLists.cvs_valence_alpha
act_alpha_inds = indexLists.active_alpha
cvs_cor_beta_inds = indexLists.cvs_core_beta
cvs_val_beta_inds = indexLists.cvs_valence_beta
act_beta_inds = indexLists.active_beta
DyallH_act = []
h1e_sym = [symmetry((1,0), 1)]
v2e_sym = [symmetry((1,0,2,3), -1), symmetry((0,1,3,2), -1), symmetry((2,3,0,1), 1)]
act_1 = act_alpha_inds.new_index()
act_2 = act_alpha_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_beta_inds.new_index()
act_2 = act_beta_inds.new_index()
h1e_ten = tensor('h', [act_2, act_1], h1e_sym)
DyallH_act.append(term(1.0, [], [h1e_ten, creOp(act_1), desOp(act_2)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_cor_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cvs_cor_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_cor_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cvs_cor_alpha_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_val_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cvs_val_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
cor_2 = cvs_val_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_beta_inds.new_index()
cor_2 = cvs_val_alpha_inds.new_index()
act_3 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, cor_2, act_1, cor_2], v2e_sym)
DyallH_act.append(term(1.0, [], [v2e_ten, creOp(act_3), desOp(act_1)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_alpha_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_alpha_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_beta_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_beta_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()
act_2 = act_beta_inds.new_index()
act_3 = act_alpha_inds.new_index()
act_4 = act_beta_inds.new_index()
v2e_ten = tensor('v', [act_3, act_4, act_1, act_2], v2e_sym)
DyallH_act.append(term(0.25, [], [v2e_ten, creOp(act_1), creOp(act_2), desOp(act_4), desOp(act_3)]))
act_1 = act_alpha_inds.new_index()