LibXC

LibXC 2.0.0

  1. Series 2.0
  2. 2.0.0

Milestone information

Project:
LibXC
Series:
2.0
Version:
2.0.0
Released:
 
Registrant:
Yann Pouillon
Release registered:
Active:
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File Description Downloads
download icon libxc-2.0.0.tar.gz (md5, sig) LibXC 2.0.0 source code. 56
last downloaded 20 weeks ago
Total downloads: 56

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Changelog 

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     Added (not complete, please check xc_funcs.h for a complete list)
        HYB_MGGA: XC_M05, XC_M05_2X, XC_BX88B95, XC_BX86B95, XC_PWX86B95, XC_BB1K, XC_MPW1B95, XC_MPWB1K, XC_X1B95, XC_XB1K,
        MGGA: C_BC95, [X,C]_PKZB, [X,C]_M05, [X,C]_M05_2X, [X,C]_M06, [X,C]_M06-L, [X,C]_M06-HF, [X,C]_M06-2x, X_M08_HX, X_M08_SO
        HYB_GGA: XC_TUNED_CAM_B3LYP, XC_BHANDH, XC_CAM-B3LYP, XC_HSE
        GGA: C_OP, C_FT97, C_SPBE, X_SSB_SW, X_SSB, X_SSB_D, XC_HCTH_A, XC_B97_GGA1, XC_HCTH_P14, XC_HCTH_P76, XC_HCTH_407P, X_BPCCAC, C_LTA, C_revLTA, X_HJS
        LDA: C_VWN1, C_VWN2, C_VWN3, C_VWN4, C_RC04

    Changed the definition of tau in the metaGGAs. Now tau is the exact kinetic energy density (with the factor 1/2 included)

    Changed the default interpolation of LDA_C_VWN

    Several bug fixes

    Added function and header file to get version number.

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