module_ao
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module_ao
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This is the ‘orbital' module, which is used to compute "Two-Center Integrals (TCI)" by using the Numerical Atomic Orbitals (NAO). Explain TCI: TCI is defined as <phi_i | phi_j> or <dphi_i/dR | phi_j>, where i and j are indexes of numerical atomic orbitalas. Furthermore, the module is expected to compute formulas such as <phi_i | r | phi_j> Explain NAO: Numerical atomic orbitals can be divided into different categories, including 1) numerical atomic orbitals for expanding wave functions of systems, which are named 'phi' 2) non-local projectors, which are named 'beta' 3) descriptors for generating labels of electronic structure information, which are named 'descriptors' Let me briefly describe the files contained in this 'ORB' module. -------------------------------------------------------------------- ABACUS-ORB.x: the .exe file of the module main.cpp: main program file ORB_atomic.cpp: information for all of the atomic orbitals ORB_atomic.h ORB_atomic_lm.cpp: store each atomic orbitals ORB_atomic_lm.h ORB_gaunt_table.cpp: compute Gaunt tables ORB_gaunt_table.h ORB_nonlocal.cpp: information for all of the non-local projectors ORB_nonlocal.h ORB_nonlocal_lm.cpp: store each non-local projector ORB_nonlocal_lm.h ORB_read.cpp: read-in basis sets/non-local projectors/descriptors ORB_read.h -------------------------------------------------------------------- There are some other files in the 'OBJS_BASE' group (mainly math functions), which we will give detaied explanations in near future. You may see codes with __NORMAL defined. Those codes compiled with __NORMAL are used in this ORB module, while those codes compiled without __NORMAL are used in the ABACUS code. We will keep on optimizing those codes in near fugure. -- Mohan Chen 2021-05-21 mohanchen@pku.edu.cn