Helper Functions

helper_cqed_rhf.py -> cqed-rhf algorithm, where the Fock matrix is built and diagonalized, etc. This is what should be modified to implement the level-shift CQED-RHF
helper_PFCI.py -> helper functions to do CI on the PF Hamiltonian

Note: To be able to import the helper functions from arbitrary locations, make sure the path to the src directory is included in your python path. For example, in zsh with the location being $HOME/Code/qed-ci/src, the following line should be in the .zsrhc file

export PYTHONPATH=$PYTHONPATH:$HOME/Code/qed-ci/src

Name		Name	Last commit message	Last commit date
Latest commit History 31 Commits
.ipynb_checkpoints		.ipynb_checkpoints
Formaldehyde		Formaldehyde
examples		examples
src		src
tests		tests
.DS_Store		.DS_Store
.gitignore		.gitignore
CH2O_CO_Stretch_casci_cc-pVDZ_n_act_els_8_n_act_orbs_8.json		CH2O_CO_Stretch_casci_cc-pVDZ_n_act_els_8_n_act_orbs_8.json
Formaldehyde_pcqed_cal_1000.ipynb		Formaldehyde_pcqed_cal_1000.ipynb
H2O2p_origin_scan.py		H2O2p_origin_scan.py
H2O2p_origin_scan_sto-3g_fci_Dipole_h2o_charged.npy		H2O2p_origin_scan_sto-3g_fci_Dipole_h2o_charged.npy
LICENSE		LICENSE
LiH_r_1.4_6311g_fci_Dipoles_3.npy		LiH_r_1.4_6311g_fci_Dipoles_3.npy
OH coordinates.ipynb		OH coordinates.ipynb
README.md		README.md
compare_build_pf_hamiltonian.ipynb		compare_build_pf_hamiltonian.ipynb
compare_build_pf_hamiltonian_reading_npy.ipynb		compare_build_pf_hamiltonian_reading_npy.ipynb
psi.30453.clean		psi.30453.clean
psi.38003.clean		psi.38003.clean