search

pyscf / pyscf-forge

pyscf-forge is a staging ground for code that may be suitable for pyscf-core
Apache License 2.0
27 stars 23 forks source link

Spin Flip TDA/ TDDFT using Multicollinear Approach. #48

Closed Haskiy closed 6 months ago

Haskiy commented 6 months ago

Add the spin flip tda/ tddft using multicollinear functionals to obtain the spin flip up and down excited energies at pyscf.sftda module. However, spin flip tddft ruined in the slow divergence using the davidson solver, which is a difficult problem. Basic tests have passed at pyscf.sftda.test module.

matthew-hennefarth commented 6 months ago

Can you also add the following comment to the top of all of the files you have added

# Copyright 2014-2024 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#     http://www.apache.org/licenses/LICENSE-2.0
#
# 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.
matthew-hennefarth commented 6 months ago

This also needs an example input to illustrate how to use the spin flip TDA/TDDFT.

Haskiy commented 6 months ago

Thank you for your reminder. I will add that soon.

Haskiy commented 6 months ago

Here is one problem that spin-flip tda using multicollinear approach needs "pip install mcfun==0.2.3", while all unittests need the surpport by mcfun package. I can add the '@unittest.skipIf(mcfun is None, "mcfun library not found.")' above all unittests to skip them if no mcfun installed. However, this means no unittests will be checked.