├── CRYSTAL_interface ├── LICENSE.txt ├── READ_ME.txt ├── fortran_source │ ├── bloch_overlap.f90 │ ├── crystal_nbo.f90 │ ├── makefile │ ├── old_make │ └── shared.f90 ├── gpl3.txt ├── read_crystal.py └── sample │ ├── Cu.d12 │ ├── Cu.d3 │ └── crys_2_nbo.sh ├── LICENSE.md ├── NBO ├── LICENSE.txt ├── Makefile ├── Makefile.template ├── READ_ME.txt ├── diag.f ├── gpl3.txt ├── matutil.f90 ├── matutil.mod ├── nao.f90 ├── nao.mod ├── nbo.f90 ├── nbo.mod ├── nbo_main.f90 ├── nbo_shared.f90 ├── nbo_shared.mod ├── periodic_matutil.f90 ├── periodic_matutil.mod ├── pre_nao.f90 ├── pre_nao.mod ├── sortutil.f90 ├── sortutil.mod ├── visual.f90 └── visual.mod ├── README.md └── projection_VASP ├── LICENSE.txt ├── Makefile ├── PAW.f90 ├── READ_ME.txt ├── VASP_patch ├── proj_VASP_4.patch ├── proj_VASP_5.3.patch ├── proj_VASP_5.4.patch └── projection_output.F ├── bloch_overlap.f90 ├── bloch_overlap.mod ├── gpl3.txt ├── paw.mod ├── projection_main.f90 ├── projection_shared.f90 ├── projection_shared.mod ├── rd_basis.f90 ├── rd_basis.mod ├── rd_wavefunction.f90 ├── rd_wavefunction.mod └── sample_systems ├── MgO ├── INCAR ├── KPOINTS ├── POSCAR └── basis.inp ├── Nickel ├── INCAR ├── KPOINTS ├── POSCAR └── basis.inp └── Silicon ├── INCAR ├── KPOINTS ├── POSCAR └── basis.inp /CRYSTAL_interface/LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Chengcheng-Xiao/Periodic_NBO/HEAD/CRYSTAL_interface/LICENSE.txt -------------------------------------------------------------------------------- /CRYSTAL_interface/READ_ME.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Chengcheng-Xiao/Periodic_NBO/HEAD/CRYSTAL_interface/READ_ME.txt -------------------------------------------------------------------------------- /CRYSTAL_interface/fortran_source/bloch_overlap.f90: -------------------------------------------------------------------------------- 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