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# Copyright 2014-2022 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.
#
# Author: Samragni Banerjee <samragnibanerjee4@gmail.com>
# Alexander Sokolov <alexander.y.sokolov@gmail.com>
#
# TODO: Add description of the module
'''
===================================
Algebraic Diagrammatic Construction
===================================
'''
from pyscf import lib
from pyscf.adc import uadc
from pyscf.adc import radc
from pyscf.adc import radc_amplitudes
from pyscf.adc import uadc_amplitudes
from pyscf.adc import radc_ip
from pyscf.adc import radc_ip_cvs
from pyscf.adc import radc_ea
from pyscf.adc import radc_ee
from pyscf.adc import uadc_ip
from pyscf.adc import uadc_ip_cvs
from pyscf.adc import uadc_ea
from pyscf.adc import uadc_ee
from pyscf.adc import radc_fno
from pyscf.adc import uadc_fno
def ADC(mf, frozen=None, mo_coeff=None, mo_occ=None, mo_energy=None, f_ov=None):
if mf.istype('UHF'):
return UADC(mf, frozen, mo_coeff, mo_occ, mo_energy)
elif mf.istype('ROHF'):
return UADC(mf, frozen, mo_coeff, mo_occ, mo_energy, f_ov)
elif mf.istype('RHF'):
return RADC(mf, frozen, mo_coeff, mo_occ, mo_energy)
else :
raise RuntimeError('ADC code only supports RHF, ROHF, and UHF references')
ADC.__doc__ = uadc.UADC.__doc__
def UADC(mf, frozen=None, mo_coeff=None, mo_occ=None, mo_energy=None, f_ov=None):
if not (mf.istype('UHF') or mf.istype('ROHF')):
mf = mf.to_uhf()
return uadc.UADC(mf, frozen, mo_coeff, mo_occ, mo_energy, f_ov)
UADC.__doc__ = uadc.UADC.__doc__
def RADC(mf, frozen=None, mo_coeff=None, mo_occ=None, mo_energy=None):
mf = mf.remove_soscf()
if not mf.istype('RHF'):
mf = mf.to_rhf()
return radc.RADC(mf, frozen, mo_coeff, mo_occ, mo_energy)
RADC.__doc__ = radc.RADC.__doc__
def ADC2FNO(mf, frozen=None, mo_coeff=None, mo_occ=None, mo_energy=None, f_ov=None):
#J. Chem. Phys. 159, 084113 (2023)
if mf.istype('UHF'):
return uadc_fno.UADC2FNO(mf, frozen, mo_coeff, mo_occ, mo_energy)
elif mf.istype('ROHF'):
return uadc_fno.UADC2FNO(mf, frozen, mo_coeff, mo_occ, mo_energy, f_ov)
elif mf.istype('RHF'):
return radc_fno.RADC2FNO(mf, frozen, mo_coeff, mo_occ, mo_energy)
else :
raise RuntimeError('ADC2FNO code only supports RHF, ROHF, and UHF references')
ADC2FNO.__doc__ = uadc_fno.UADC2FNO.__doc__