LibXC

LibXC 1.1.0

  1. Series 1.x
  2. 1.1.0

Milestone information

Project:
LibXC
Series:
1.x
Version:
1.1.0
Released:
 
Registrant:
Yann Pouillon
Release registered:
Active:
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File Description Downloads
download icon libxc-1.1.0.tar.gz (md5, sig) LibXC 1.1.0 source code. 28
last downloaded 19 weeks ago
Total downloads: 28

Release notes 

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Changelog 

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     Many bug fixes

    Added a new framework for GGA_C that make easier introducing new functionals. The fxc is still missing, but afterwards almost all other GGA_C functionals will be converted to this framework.

    Added fxc to several metaGGAs

    Fixed several functionals when the input density is zero

    Added the following functionals:
        Exchange: GGA_X_APBE, GGA_X_MB88, GGA_X_OL2, GGA_X_HERMAN, MGGA_X_2D_PRHG07, MGGA_X_2D_PRHG07_PRP10
        Correlation: GGA_C_APBE, LDA_C_GOMBAS, GGA_C_WL
        Kinetic: GGA_K_THAKKAR, GGA_K_TW[1-4], GGA_K_APBE, GGA_K_LC94, GGA_K_PERDEW, GGA_K_VSK, GGA_K_VJKS, GGA_K_ERNZERHOF, GGA_K_DK, GGA_K_OL2, GGA_K_OL1, GGA_K_FR_PW86, GGA_K_FR_B88, LDA_K_LP, GGA_K_LLP, GGA_K_PEARSON, GGA_K_VW, GGA_K_GE2, GGA_K_GOLDEN, GGA_K_YT65, GGA_K_BALTIN, GGA_K_LIEB, GGA_K_ABSR1, GGA_K_ABSR2, GGA_K_GR, GGA_K_LUDENA, GGA_K_GP85, LDA_K_TF

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