GitHub - NingZhang1/pyscf_util: utils to call pyscf

Name		Name	Last commit message	Last commit date
Latest commit History 74 Commits
Examples		Examples
TEST_CONFIG		TEST_CONFIG
Test		Test
scripts		scripts
Ab_Initio_Spin_Prop.py		Ab_Initio_Spin_Prop.py
Analyzer.py		Analyzer.py
Analyzer_New.py		Analyzer_New.py
Chem_Bond_Analysis.py		Chem_Bond_Analysis.py
CoreExt_Test.mo_ene		CoreExt_Test.mo_ene
CoreExt_Test.py		CoreExt_Test.py
CoreExt_Test_4C.py		CoreExt_Test_4C.py
Driver_SCF.py		Driver_SCF.py
G2_Geometry		G2_Geometry
Integrals_Manager.py		Integrals_Manager.py
Rela4C_Breit_Screening.py		Rela4C_Breit_Screening.py
Spin_Model.py		Spin_Model.py
Util_Coov.py		Util_Coov.py
Util_CoreExt.py		Util_CoreExt.py
Util_Dooh.py		Util_Dooh.py
Util_Energy_Curve.py		Util_Energy_Curve.py
Util_File.py		Util_File.py
Util_Math.py		Util_Math.py
Util_Mole.py		Util_Mole.py
Util_Orb.py		Util_Orb.py
Util_Pic.py		Util_Pic.py
Util_Rela4C.py		Util_Rela4C.py
Util_Rela4C_Breit.py		Util_Rela4C_Breit.py
Util_Rela4C_PC.py		Util_Rela4C_PC.py
Util_Rela4C_Symmetry.py		Util_Rela4C_Symmetry.py
Util_Relativity_Ints.py		Util_Relativity_Ints.py
Util_Solid.py		Util_Solid.py
Util_Test.py		Util_Test.py
check_lo.py		check_lo.py
ext_ENPT2_Integrals.py		ext_ENPT2_Integrals.py
generate_dm.py		generate_dm.py
get_atom_orb.py		get_atom_orb.py
iCISCF.py		iCISCF.py
iCI_Analyzer.py		iCI_Analyzer.py
iCI_InputFile_Generator.py		iCI_InputFile_Generator.py
pc_driver.py		pc_driver.py