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util.py
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util.py
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#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
## ---------------------------------------------------------------------
##
## Copyright (C) 2020 by the adcc authors
##
## This file is part of adcc.
##
## adcc is free software: you can redistribute it and/or modify
## it under the terms of the GNU General Public License as published
## by the Free Software Foundation, either version 3 of the License, or
## (at your option) any later version.
##
## adcc is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with adcc. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
def check_singles_amplitudes(spaces, *amplitudes):
check_have_singles_block(*amplitudes)
check_singles_subspaces(spaces, *amplitudes)
def check_doubles_amplitudes(spaces, *amplitudes):
check_have_doubles_block(*amplitudes)
check_doubles_subspaces(spaces, *amplitudes)
def check_have_singles_block(*amplitudes):
if any("ph" not in amplitude.blocks_ph for amplitude in amplitudes):
raise ValueError("ADC(0) level and "
"beyond expects an excitation amplitude with a "
"singles part.")
def check_have_doubles_block(*amplitudes):
if any("pphh" not in amplitude.blocks_ph for amplitude in amplitudes):
raise ValueError("ADC(2) level and "
"beyond expects an excitation amplitude with a "
"singles and a doubles part.")
def check_singles_subspaces(spaces, *amplitudes):
for amplitude in amplitudes:
u1 = amplitude.ph
if u1.subspaces != spaces:
raise ValueError("Mismatch in subspaces singles part "
f"(== {u1.subspaces}), where {spaces} "
"was expected.")
def check_doubles_subspaces(spaces, *amplitudes):
for amplitude in amplitudes:
u2 = amplitude.pphh
if u2.subspaces != spaces:
raise ValueError("Mismatch in subspaces doubles part "
f"(== {u2.subspaces}), where "
f"{spaces} was expected.")