Libxc changes

From OctopusWiki
Jump to: navigation, search

Change Log

v.4.0.0 (to be released)

  • Added:
    • LDA: C_CHACHIYO
    • GGA: X_EB88, X_BEEFVDW, C_PBE_MOL, C_BMK, C_TAU_HCTH, C_HYB_TAU_HCTH, XC_BEEFVDW, K_ABSP3, K_ABSP4
    • HYB_GGA: XC_LC_WPBE, XC_PBE_MOL0, XC_PBE_SOL0, XC_PBEB0, XC_PBE_MOLB0, XC_HSE12, XC_HSE12S, XC_HSE12, XC_HSE_SOL
    • MGGA: X_BMK, X_B00, C_SCAN
    • HYB_MGGA: X_TAU_HCTH
  • Fixed bugs in the following functionals:
    • HYB_GGA: XC_CAP0
  • Several functionals were renamed (the old constants for backward compatibility):
    • The GGA_X_BGCP and GGA_C_BGCP functionals were renamed as GGA_X_BCGP and GGA_C_BCGP, respectively.
    • MGGA_C_CC06 was renamed as MGGA_XC_CC06, as the functional includes an exchange part.

Removed helper functionals that can be used in error instead of the true hybrid functional:

    • MGGA: X_M05, X_M05_2X, X_M06_2X, X_M06_HF, X_M06

v.3.0.x (to be released)

  • Fixed bugs in the following functionals:
    • GGA: X_B86_R
    • MGGA: X_MK00B

v.3.0.0 (2016-04-21)

  • Version function and version header file now provide the micro version number.
  • Added version_string function, which returns the version number in the following format: "major.minor.micro"
  • Added a Fortran 2003 interface using the iso_c_bindings module.
  • Added lda_vxc_fxc, gga_vxc_fxc, and mgga_vxc_fxc functions to Fortran 90 interface.
  • Added:
    • LDA: XC_ZLP, XC_KSDT
    • GGA: X_LAMBDA_LO_N, X_LAMBDA_CH_N, X_LAMBDA_OC2_N, X_EV93, C_BGCP, X_BGCP, X_GAM, X_PBEFE, X_HCTH_A, C_GAM, C_PBEFE, C_OP_PW91, X_CAP
    • HYB_GGA: XC_B3LYPs, XC_LRC_WPBEH, XC_LRC_WPBE, XC_WB97, XC_WB97X, XC_WB97X_V, XC_CAMY_B3LYP, XC_LC_VV10, XC_HPBEINT, XC_EDF2, XC_B3LYP5, XC_LCY_PBE, XC_LCY_BLYP, XC_CAP0
    • MGGA: X_MBEEF, X_MBEEFVDW, X_MVS, X_SCAN, C_TPSSLOC, C_DLDF, X_MN15_L, C_MN15_L, C_MN15 XC_ZLP, XC_B97M_V
    • HYB_MGGA: X_DLDF, X_MVSH, X_SCAN0, X_MN15, XC_M08_HX, XC_M08_SO, XC_WB97M_V, XC_B97_1p
  • The XC_HYB_MGGA_X_MS2H was incorrectly defined as a normal MGGA (XC_MGGA_X_MS2H).
  • Renamed the following functionals:
    • GGA_XC_HCTH_A was renamed as GGA_C_HCTH_A, as it does not include exchange (it uses a different form for exchange than the other functionals from the HCTH family)
    • GGA_C_VPBE was renamed as GGA_C_regTPSS, as that is the name used in the paper. The old constant was kept for backward compatibility.
  • Fixed bugs in the following functionals:
    • GGA: C_HCTH_A, XC_TH_FL, XC_TH_FC, XC_TH_FCFO, XC_TH_FCO, XC_TH1, XC_TH2, XC_TH3, XC_TH4
    • MGGA: X_M11, X_M11_L
    • HYB_MGGA: X_MS2H
  • Removed helper functionals that can be used in error instead of the true hybrid functional:
    • GGA: XC_B97, XC_B97_1, XC_B97_2, XC_B97_K, XC_B97_3, XC_SB98_1a, XC_SB98_1b, XC_SB98_1c, XC_SB98_2a, XC_SB98_2b, XC_SB98_2c, XC_WB97, XC_WB97X, XC_WB97X_V, C_WB97X_D
    • MGGA: X_MN12_SX

v.2.1.3 and v2.2.3 (2016-04-21)

  • Fixed bugs in the following functionals:
    • GGA: X_N12, C_N12, C_N12_SX, all the X_HJS_*, X_VMT84_GE
    • HYB_GGA: X_N12_SX, all the XC_HJS_*, XC_O3LYP, XC_X3LYP
    • GGA (second order derivatives only): X_B88, X_OPTB88_VDW, X_MB88, K_LLP, K_FR_B88, K_THAKKAR
  • Fixed build with gcc 6.

v.2.1.2 and v2.2.2 (2015-02-19)

  • Fixed bugs in the following functionals:
    • GGA: X_LB, X_LBM (bug affected unpolarized version only)
    • MGGA: C_REVTPSS, C_M08_HX, C_M08_SO, C_M11, C_M11_L
    • all HYB_GGA and HYB_MGGA (missing variable initialization that could cause Libxc to return wrong mixing parameters)

v.2.1.1 and v2.2.1 (2014-10-30)

  • Fixed several bugs in the build system.
  • Fixed bugs in the following functionals:
    • GGA: X_SOGGA11
    • HYB_GGA: X_SOGGA11_X, XC_CAM_B3LYP, XC_TUNED_CAM_B3LYP

v.2.2.0 (2014-03-21)

  • Fortran bindings are now in a separate library (libxcf90).

v.2.1.0 (2014-03-21)

  • New testsuite.
  • Added xc_f90_functional_get_name and xc_f90_functional_get_number Fortran wrappers.
  • The GGA_K_ABSR(1,2) functionals were renamed as GGA_K_ABSP(1,2). The old constants were kept for backward compatibility.
  • Added
    • GGA: C_VPBE, C_PBEINT, C_ZPBESOL, C_ZPBEINT, C_Q2D, C_N12, C_N12_SX, X_LV_RPW86, X_N12, X_VMT_GE, X_VMT_PBE, X_VMT84_PBE, X_VMT84_GE, X_PBEINT, X_PBE_TCA, X_SFAT, X_AK13, X_PBE_MOL, X_Q2D, XC_OBLYP_D, XC_OPWLYP_D, XC_OPBE_D, K_MEYER, K_REVAPBE, K_APBEINT, K_REVAPBEINT, K_TFVW
    • MGGA: C_M08_HX, C_M08_SO, C_M11, C_M11_L, C_MN12_L, C_MN12_SX, C_CC06, X_MS0, X_MS1, X_MS2, X_MS2H, C_REVTPSS, X_MN12_L, X_MN12_SX, X_MK00, X_MK00B, X_BLOC, X_MODTPSS, XC_OTPSS_D, XC_TPSSLYP1W
    • HYB_GGA: X_N12_SX, XC_MPWLYP1M, XC_REVB3LYP
    • HYB_MGGA: X_M11, X_M11_L, XC_CAMY_BLYP, XC_PWB6K, XC_PW6B95, XC_HYB_MGGA_XC_REVTPSSH, XC_HYB_MGGA_XC_TPSSH
  • Added Kxc for the following functionals:
    • GGA: X_B86, X_B88, X_OPTB88_VDW, X_MB88, X_PBE, X_PBE_R, X_PBE_SOL, X_XPBE, X_PBE_JSJR, X_PBEK1_VDW, X_RGE2, X_APBE, X_PBEINT, X_PBE_TCA, X_WC, X_G96, X_RPBE, X_HTBS, X_PW86, X_PW91, X_AIRY, X_LAG, X_B86_MGC, X_BPCCAC, X_BAYESIAN, X_C09X, X_AM05, X_LG93, X_DK87_R1, X_DK87_R2, X_LV_RPW86, X_OPTX, X_SOGGA11, X_SSB_SW, X_VMT_PBE, X_VMT_GE, X_VMT84_PBE, X_VMT84_PBE, K_LLP, K_FR_B88, K_THAKKAR, K_APBE, K_REVAPBE, K_TW1, K_TW2, K_TW3, K_TW4, K_APBEINT, K_REVAPBEINT
    • HYB_GGA: X_SOGGA11_X

v.2.0.3 (2014-02-18)

  • Fixed bugs in the following functionals:
    • MGGA: X_BR89, X_BJ06, X_TB09, X_RPP09
    • GGA: X_PBEA
    • LDA: XC_TETER93 (this only affected the second and third derivatives with spin-polarization)
  • Fixed non-initialized variable in the MGGA correlations, which could sometimes cause problems.

v.2.0.2 (2013-07-10)

  • Fixed bugs in the following functionals:
    • GGA: C_C09X
  • Fixed non-initialized variables in LDA exchange that could sometimes cause problems.
  • Some other small fixes.

v.2.0.1 (2013-01-21)

  • Fixed bugs in the following functionals:
    • MGGA: C_TPSS, C_PKZB, C_VSXC, C_BC95
    • GGA: all the B97-like functionals
  • Fixed numerical problems in the following functionals:
    • MGGA: C_OPTC, C_TPSS, C_PKZB
    • GGA: C_WL, X_HJS

v.2.0.0 (2012-11-28)

  • 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.
  • Renamed xc_hyb_gga_exx_coef function to xc_hyb_exx_coef.

v.1.2.0 (2012-03-22)

  • Added:
    • GGA: C_SOGGA11, X_SOGGA11, X_C09X, XC_TH1, XC_TH2, XC_TH3, XC_TH4, C_LM (spin-polarized), C_WI0, X_SOGGA, XC_MOHLYP, XC_MOHLYP2, X_AIRY, X_HTBS, etc.
  • Added fxc to GGA_C_WI, GGA_C_WL, GGA_C_AM05, GGA_C_LYP, LDA_C_1D_CSC, etc.
  • Added proper regression tests
  • Several bug fixes
  • Removed LCA functionals.
  • Renamed xc_gga_exx_coef function to xc_hyb_gga_exx_coef.

v.1.1.0 (2011-05-12)

  • 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:
    • LDA: C_GOMBAS, K_LP, K_TF
    • GGA: X_APBE, X_MB88, X_OL2, X_HERMAN, C_APBE, C_WL, K_THAKKAR, K_TW1, K_TW2, K_TW3, K_TW4, K_APBE, K_LC94, K_PERDEW, K_VSK, K_VJKS, K_ERNZERHOF, K_DK, K_OL2, K_OL1, K_FR_PW86, K_FR_B88, K_LLP, K_PEARSON, K_VW, K_GE2, K_GOLDEN, K_YT65, K_BALTIN, K_LIEB, K_ABSR1, K_ABSR2, K_GR, K_LUDENA, K_GP85
    • MGGA: X_2D_PRHG07, X_2D_PRHG07_PRP10

v.1.0.0 (2010-07-09)

First release.

  • Available functionals:
    • LDA: X, X_2D, X_1D, C_WIGNER, C_RPA, C_HL, C_GL, C_XALPHA, C_VWN, C_VWN_RPA, C_PZ, C_PZ_MOD, C_OB_PZ, C_PW, C_PW_MOD, C_OB_PW, C_2D_AMGB, C_2D_PRM, C_vBH, C_1D_CSC, C_ML1, C_ML2, XC_TETER93
    • GGA: X_PBE, X_PBE_R, X_B86, X_B86_R, X_B86_MGC, X_B88, X_G96, X_PW86, X_PW91, X_OPTX, X_DK87_R1, X_DK87_R2, X_LG93, X_FT97_A, X_FT97_B, X_PBE_SOL, X_RPBE, X_WC, X_mPW91, X_AM05, X_PBEA, X_MPBE, X_XPBE, X_2D_B86_MGC, X_BAYESIAN, X_PBE_JSJR, X_2D_B88, X_2D_B86, X_2D_PBE, X_OPTB88_VDW, X_PBEK1_VDW, X_OPTPBE_VDW, X_RGE2, C_PBE, C_LYP, C_P86, C_PBE_SOL, C_PW91, C_AM05, C_XPBE, C_LM, C_PBE_JRGX, C_RGE2, XC_LB, XC_HCTH_93, XC_HCTH_120, XC_HCTH_147, XC_HCTH_407, XC_EDF1, XC_XLYP, XC_B97, XC_B97_1, XC_B97_2, XC_B97_D, XC_B97_K, XC_B97_3, XC_PBE1W, XC_MPWLYP1W, XC_PBELYP1W, XC_SB98_1a, XC_SB98_1b, XC_SB98_1c, XC_SB98_2a, XC_SB98_2b, XC_SB98_2c, XC_B3PW91
    • HYB_GGA: XC_B3LYP, XC_B3P86, XC_O3LYP, XC_mPW1K, XC_PBEH, XC_B97, XC_B97_1, XC_B97_2, XC_X3LYP, XC_B1WC, XC_B97_K, XC_B97_3, XC_mPW3PW, XC_B1LYP, XC_B1PW91, XC_mPW1PW, XC_mPW3LYP, XC_SB98_1a, XC_SB98_1b, XC_SB98_1c, XC_SB98_2a, XC_SB98_2b, XC_SB98_2c
    • MGGA: X_LTA, X_TPSS, X_M06L, X_GVT4, X_TAU_HCTH, X_BR89, X_BJ06, X_TB09, X_RPP09, C_TPSS, C_VSXC
    • LCA: OMC, LCH

Back to libxc