展开 关键词: FRONTIER-ELECTRON THEORY , ELECTRONEGATIVITY EQUALIZATION , SOFT ACIDS , DUAL-DESCRIPTOR MATRICES , DEGENERATE GROUND-STATES , CHEMICAL-REACTIVITY , MAXIMUM HARDNESS , ATOMIC CHARGES , CONCEPTUAL DFT , BASES HSAB DOI: 10.1021/ct400874d 被引量: 16 年份...
It is useful to alias this script in your .bashrc file. This makes it easy and convenient to use. To do this open your .bashrc file (located in your home folder) with a text editor of your choosing and add the linealias qs="~/Bash-DFT-Tools/DFT_Scripts/qstat.sh"to the bottom of...
DFT performance prediction in FFTW. Fastest Fourier Transform in the West (FFTW) is an adaptive FFT library that generates highly efficient Discrete Fourier Transform (DFT) implementations. It is one of the fastest FFT libraries availab L Gu,X Li 被引量: 10发表: 2009年 On Enhancing 3D-FFT ...
A fixed-point C implementation is also provided. Description In the Goertzel algorithm, a set of N signal samples x() is transformed into a set of N frequency coefficients y() using the discrete Fourier transform (DFT): y(k) = sum of W(nk) x(n...
User warning:The values produced by this type of analysis procedure are sensitive to the quality of the input. We expect that most input data will have been generated by DFT where the basis set, k-points, and ionic forces have been carefully converged. In addition, the alignment of energy ...
device (3) adapted to clip and shift results of 2n point FFT device (2) to form non- 2n point frequency domain data, and a frequency compensation unit (4) adapted to do frequency compensation to the clipped and shifted data by multiplication to form finally results of non-2n point DFT....
aAbstract: It is shown that number theoretic transform (NTT) can be used to compute number theory and the DFT, the total number of real multiplications for a length-p DFT if reduced to(p—1). For a proper choice of transform length, the number of adds per point is approximately the sa...
read_csv(file) dft=df.groupby(['Kernel Name','Metric Name']).sum() dfmetric=pd.pivot_table(dft, index='Kernel Name', columns='Metric Name', values='Metric Value') dfmetric['Count']=df.groupby(['Kernel Name']).count()['ID'].div(dfmetric.shape[1]) dfmetric['Time']=df...
device (3) adapted to clip and shift results of 2n point FFT device (2) to form non- 2n point frequency domain data, and a frequency compensation unit (4) adapted to do frequency compensation to the clipped and shifted data by multiplication to form finally results of non-2n point DFT....
metal complex; range-separated density functional theory (DFT); redox potential Graphical AbstractAcademic Editors: Yasutaka Kitagawa, Ryohei Kishi and Masayoshi Nakano 1. Introduction Heme compounds play a key role in many biological systems, which bind an oxygen or control the electron transfer ...