LDA+U方法之模組化 F90 程式的實作與測試

The DFT bases code CASTEP was used in our group for many successful studies of materirals properties of various system.However for transition metal Oxides there localized d-electron casue the calculate SHG coefficient to be not accurate.We used LDA+U to correct the problem which was demonstrated using old CASTEP code. Now we would like to implement LDA+U into New CASTEP.We succeed implement LDA+U code into New CASTEP, and make some test.Our code can normally complete LDA+U calculate,and the result conform with other’s paper.Although our LDA+U code not realy complete(can not be used on band structure calculate) ,but the whole was still a good reference.